0 B8R0.9 C=CC(N)CCC(=O)O C07500 [0,0,0,0,0,0|0,0,0]=0 1 B8R0.9 N#CC(N)CCC(=O)O C05715 [0,0,0,0,0,0|1,0,1]=2 2 B8R0.9 NCC(=O)CCC(=O)O C00430 [0,0,0,0,0,0|2,0,2]=4 3 B8R0.9 N[C@H](C=O)CCC(=O)O C03741 [0,0,0,0,0,0|1,0,0]=1 4 B8R0.9 O=CC(=O)CCC(=O)O C02800 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.4 CC(=O)NCCC=O C18170 [1,0,0,0,0,0|3,0,0]=4 6 B7R0.4 CCCCCC(=O)O C01585 [1,0,0,0,0,0|0,0,2]=3 7 B7R0.4 CCCCCC(C)=O C08380 [1,0,0,0,0,0|1,0,2]=4 8 B7R0.4 CNCCCC(=O)O C15987 [1,0,0,0,0,0|1,0,1]=3 9 B7R0.4 NCCCCC(=O)O C00431 [1,0,0,0,0,0|1,0,1]=3 10 B7R0.4 NCCCCC(N)=O C00990 [1,0,0,0,0,0|2,0,1]=4 11 B7R0.4 O=C(O)CCCCO C02804 [1,0,0,0,0,0|1,0,1]=3 12 B7R0.4 O=CCCCC(=O)O C03273 [1,0,0,0,0,0|1,0,0]=2 13 B7R0.4 [*]CCCCC(=O)[O-] C03129 [1,0,0,0,0,0|1,0,2]=4 14 B7R0.6 CC(C)CCC(=O)O C21399 [1,0,0,0,0,0|1,0,1]=3 15 B7R0.6 N=C(N)NCC(=O)O C00581 [1,0,0,0,0,0|2,0,1]=4 16 B7R0.6 O=C(O)CCC(=O)O C00042 [1,0,0,0,0,0|2,0,1]=4 17 B7R0.6 O=C(O)CC[N+](=O)[O-] C05669 [1,0,0,0,0,0|3,0,0]=4 18 B9R0.7 C=C(CCC(=O)O)C(=O)O C02930 [0,1,0,0,0,0|2,0,1]=4 19 B9R0.7 CC(=O)CCC(N)C(=O)O C05825 [0,1,0,0,0,0|2,0,0]=3 20 B9R0.7 CC(=O)OC[C@H](N)C(=O)O C00979 [0,1,0,0,0,0|3,0,0]=4 21 B9R0.7 CS(=O)CC[C@H](N)C(=O)O C02989 [0,1,0,0,0,0|3,0,0]=4 22 B9R0.7 C[C@@H](NCC(=O)O)C(=O)O C03790 [0,1,0,0,0,0|3,0,0]=4 23 B9R0.7 C[S@@](=O)CC[C@H](N)C(=O)O C15998 [0,1,0,0,0,0|3,0,0]=4 24 B9R0.7 C[S@](=O)CC[C@H](N)C(=O)O C15999 [0,1,0,0,0,0|3,0,0]=4 25 B9R0.7 C[Se](=O)CC[C@H](N)C(=O)O C05708 [0,1,0,0,0,0|3,0,0]=4 26 B9R0.7 NC(=O)C(=O)CCC(=O)O C05572 [0,1,0,0,0,0|2,0,1]=4 27 B9R0.7 NC(=O)C(N)CCC(=O)O C16673 [0,1,0,0,0,0|1,0,0]=2 28 B9R0.7 NC(=O)CCC(N)C(=O)O C00303 [0,1,0,0,0,0|2,0,0]=3 29 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O C00819 [0,1,0,0,0,0|2,0,0]=3 30 B9R0.7 NC(=O)CC[C@H](N)C(=O)O C00064 [0,1,0,0,0,0|2,0,0]=3 31 B9R0.7 NC(=O)NC[C@H](N)C(=O)O C08264 [0,1,0,0,0,0|3,0,0]=4 32 B9R0.7 NC(=O)OC[C@H](N)C(=O)O C03015 [0,1,0,0,0,0|3,0,0]=4 33 B9R0.7 NC(CCC(=O)O)C(=O)O C00302 [0,1,0,0,0,0|1,0,0]=2 34 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O C00025 [0,1,0,0,0,0|1,0,0]=2 35 B9R0.7 N[C@H](CCC(=O)O)C(=O)O C00217 [0,1,0,0,0,0|1,0,0]=2 36 B9R0.7 O=C(O)CCC(=O)C(=O)O C00026 [0,1,0,0,0,0|2,0,1]=4 37 B9R0.7 O=C(O)CCC(O)C(=O)O C02630 [0,1,0,0,0,0|2,0,0]=3 38 B9R0.7 O=C(O)CC[C@@H](O)C(=O)O C01087 [0,1,0,0,0,0|2,0,0]=3 39 B9R0.7 O=C(O)CC[C@H](O)C(=O)O C03196 [0,1,0,0,0,0|2,0,0]=3 40 B9R0.7 P(=O)(O)CC[C@H](N)C(=O)O C17962 [0,1,0,0,0,0|2,0,0]=3 41 B9R0.42 N[C@@H](C[C@@H](O)C=O)C(=O)O C05938 [0,1,0,0,0,0|2,0,0]=3 42 B9R1.35 N[C@@H]1CC[C@@H](C(=O)O)C1 C13696 [0,0,0,1,0,0|0,0,2]=3 43 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)C=N1 C04281 [0,0,0,1,0,0|2,0,0]=3 44 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 C01157 [0,0,0,1,0,0|2,0,1]=4 45 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 C01015 [0,0,0,1,0,0|2,0,1]=4 46 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 C03440 [0,0,0,1,0,0|2,0,1]=4 47 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 C03651 [0,0,0,1,0,0|2,0,1]=4 48 B7R0.2 NCC(O)CC(=O)O C03678 [0,0,0,0,1,0|2,0,1]=4 49 B6R0.4 CC(=O)SCCN C03537 [2,0,0,0,0,0|2,0,0]=4 50 B6R0.4 CC(C)CCC=O C02373 [2,0,0,0,0,0|1,0,1]=4 51 B6R0.4 CCCCC(=O)O C00803 [2,0,0,0,0,0|0,0,1]=3 52 B6R0.4 CCCCC(N)=O C01842 [2,0,0,0,0,0|1,0,1]=4 53 B6R0.4 CCNCC(=O)O C11735 [2,0,0,0,0,0|1,0,1]=4 54 B6R0.4 CSCCC(=O)O C08276 [2,0,0,0,0,0|1,0,1]=4 55 B6R0.4 N=CNCC(=O)O C02718 [2,0,0,0,0,0|2,0,0]=4 56 B6R0.4 NCCCC(=O)O C00334 [2,0,0,0,0,0|0,0,0]=2 57 B6R0.4 O=C(O)CCCO C00989 [2,0,0,0,0,0|1,0,0]=3 58 B6R0.4 O=C(O)CCCO C01991 [2,0,0,0,0,0|1,0,0]=3 59 B6R0.4 O=C(O)CCCS C21736 [2,0,0,0,0,0|1,0,0]=3 60 B6R0.4 O=CCCC(=O)O C00232 [2,0,0,0,0,0|1,0,0]=3 61 B6R0.6 C=CCSCC=C C08370 [2,0,0,0,0,0|2,0,0]=4 62 B6R0.6 CNCCCC=O C10974 [2,0,0,0,0,0|1,0,1]=4 63 B6R0.6 NCCCCC=O C12455 [2,0,0,0,0,0|1,0,1]=4 64 B6R0.6 O=CCCCC=O C12518 [2,0,0,0,0,0|1,0,0]=3 65 B8R0.8 N[C@@H](CCC=O)C(=O)O C01165 [1,1,0,0,0,0|1,0,0]=3 66 B8R0.7 CC(=O)NCCCC=O C05936 [1,1,0,0,0,0|2,0,0]=4 67 B8R0.7 CCCCCCC(=O)O C17714 [1,1,0,0,0,0|0,0,2]=4 68 B8R0.7 NCCCCCC(=O)O C02378 [1,1,0,0,0,0|0,0,2]=4 69 B8R0.7 O=C(O)CCCCCO C06103 [1,1,0,0,0,0|0,0,2]=4 70 B8R0.7 O=CCCCCC(=O)O C06102 [1,1,0,0,0,0|0,0,1]=3 71 B8R0.28 CC(=O)CCCC(=O)O C02129 [1,1,0,0,0,0|0,0,1]=3 72 B8R0.28 CC(=O)NCCC(=O)O C01073 [1,1,0,0,0,0|1,0,1]=4 73 B8R0.28 N=C(N)NCCC(=O)O C03065 [1,1,0,0,0,0|2,0,0]=4 74 B8R0.28 NC(=O)NCCC(=O)O C02642 [1,1,0,0,0,0|2,0,0]=4 75 B8R0.28 O=C(O)CCCC(=O)O C00489 [1,1,0,0,0,0|1,0,0]=3 76 B8R0.28 O=C(O)CNCC(=O)O C19911 [1,1,0,0,0,0|2,0,0]=4 77 B8R0.28 O=C(O)CSCC(=O)O C14872 [1,1,0,0,0,0|2,0,0]=4 78 B8R0.23 C=C(Cl)C[C@H](N)C(=O)O C04075 [1,1,0,0,0,0|1,0,1]=4 79 B8R0.23 CC(C)CC(N)C(=O)O C16439 [1,1,0,0,0,0|1,0,1]=4 80 B8R0.23 CC(C)C[C@@H](N)C(=O)O C01570 [1,1,0,0,0,0|1,0,1]=4 81 B8R0.23 CC(C)C[C@@H](O)C(=O)O C03264 [1,1,0,0,0,0|1,0,1]=4 82 B8R0.23 CC(C)C[C@H](N)C(=O)O C00123 [1,1,0,0,0,0|1,0,1]=4 83 B8R0.23 CC(C)[C@H](N)CC(=O)O C02486 [1,1,0,0,0,0|1,0,1]=4 84 B8R0.23 C[C@H](N)C[C@@H](N)C(=O)O C03943 [1,1,0,0,0,0|0,0,1]=3 85 B8R0.23 NC(=O)CC(N)C(=O)O C16438 [1,1,0,0,0,0|1,0,1]=4 86 B8R0.23 NC(=O)C[C@@H](N)C(=O)O C01905 [1,1,0,0,0,0|1,0,1]=4 87 B8R0.23 NC(=O)C[C@H](N)C(=O)O C00152 [1,1,0,0,0,0|1,0,1]=4 88 B10R0.98 CC(=O)NCC[C@H](N)C(=O)O C06442 [0,1,0,0,0,1|2,0,0]=4 89 B10R0.98 CC(=O)OCC[C@H](N)C(=O)O C01077 [0,1,0,0,0,1|2,0,0]=4 90 B10R0.98 C[C@@H](NCCC(=O)O)C(=O)O C02207 [0,1,0,0,0,1|2,0,0]=4 91 B10R0.98 N[C@@H](CCCC(=O)O)C(=O)O C00956 [0,1,0,0,0,1|1,0,0]=3 92 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O C03727 [0,1,0,0,0,1|1,0,0]=3 93 B10R0.98 O=C(O)CCCC(O)C(=O)O C02360 [0,1,0,0,0,1|2,0,0]=4 94 B10R0.13 N[C@H](C(=O)O)C(O)CC(=O)O C03066 [0,2,0,0,0,0|1,0,0]=3 95 B10R0.84 CN[C@@H](CCC(=O)O)C(=O)O C01046 [0,2,0,0,0,0|1,0,0]=3 96 B10R0.84 O=C(O)CCC(CO)C(=O)O C16390 [0,2,0,0,0,0|2,0,0]=4 97 B10R0.84 O=CC(CCC(=O)O)C(=O)O C16159 [0,2,0,0,0,0|2,0,0]=4 98 B10R0.84 [*]N[C@@H](CCC(=O)O)C(=O)O C19885 [0,2,0,0,0,0|1,0,0]=3 99 B10R0.84 [*]N[C@@H](CCC(=O)O)C(=O)O C21177 [0,2,0,0,0,0|1,0,0]=3 100 B10R0.84 [*]N[C@@H](CCC(N)=O)C(=O)O C21179 [0,2,0,0,0,0|2,0,0]=4 101 B10R0.84 [*]N[C@H](CCC([*])=O)C(=O)O C05723 [0,2,0,0,0,0|2,0,0]=4 102 B10R0.92 CP(=O)(O)CCC(N)C(=O)O C05042 [0,2,0,0,0,0|2,0,0]=4 103 B10R0.92 CP(=O)(O)CC[C@H](N)C(=O)O C04650 [0,2,0,0,0,0|2,0,0]=4 104 B10R0.92 N[C@@H](CCS(=O)(=O)O)C(=O)O C16511 [0,2,0,0,0,0|2,0,0]=4 105 B10R0.93 C=C(C[C@H](N)C(=O)O)C(=O)O C00651 [0,2,0,0,0,0|1,0,1]=4 106 B10R0.93 CC(C[C@H](N)C(=O)O)C(=O)O C06234 [0,2,0,0,0,0|1,0,0]=3 107 B10R0.93 N[C@@H](CC(O)C(=O)O)C(=O)O C03079 [0,2,0,0,0,0|1,0,0]=3 108 B10R0.93 N[C@@H](C[C@@H](O)C(=O)O)C(=O)O C05947 [0,2,0,0,0,0|1,0,0]=3 109 B10R0.26 C=CCS(=O)C[C@H](N)C(=O)O C08265 [0,2,0,0,0,0|2,0,0]=4 110 B10R0.26 C\C=C\S(=O)C[C@H](N)C(=O)O C08295 [0,2,0,0,0,0|2,0,0]=4 111 B10R0.26 C\C=C\[Se](=O)C[C@H](N)C(=O)O C05706 [0,2,0,0,0,0|2,0,0]=4 112 B8R1.2 C=CC1CC=CCC1 C19310 [1,0,0,1,0,0|2,0,0]=4 113 B8R1.50 C=C1C(=O)OC[C@H]1O C21187 [1,0,0,1,0,0|2,0,0]=4 114 B8R1.4 O=C1CCCC(=O)C1 C01066 [1,0,0,1,0,0|2,0,0]=4 115 B8R1.4 O=C1CCCC(=O)N1 C07275 [1,0,0,1,0,0|2,0,0]=4 116 B8R1.7 O=C(O)C1CCC=N1 C04322 [1,0,0,1,0,0|1,0,0]=3 117 B8R1.7 O=C(O)C1CCCN1 C16435 [1,0,0,1,0,0|1,0,1]=4 118 B8R1.7 O=C(O)C1CCCS1 C11074 [1,0,0,1,0,0|1,0,1]=4 119 B8R1.7 O=C(O)[C@@H]1CCCN1 C00148 [1,0,0,1,0,0|1,0,1]=4 120 B8R1.7 O=C(O)[C@H]1CCCN1 C00763 [1,0,0,1,0,0|1,0,1]=4 121 B8R1.7 [C@@H]1(C(=O)O)CCC=N1 C03912 [1,0,0,1,0,0|1,0,0]=3 122 B10R1.13 NC1CCN(C(=O)O)CC1 C16837 [0,0,0,1,0,1|0,0,2]=4 123 B10R1.54 O=C(O)CC1C=CC(=O)O1 C04105 [0,0,0,1,0,1|1,0,1]=4 124 B10R1.54 O=C(O)C[C@H]1C=CC(=O)O1 C14610 [0,0,0,1,0,1|1,0,1]=4 125 B10R1.190 C=C1C[C@H]1C[C@H](N)C(=O)O C08287 [0,1,0,1,0,0|1,0,0]=3 126 B10R1.113 NC1C=CC=C(C(=O)O)C1 C12110 [0,1,0,1,0,0|0,0,1]=3 127 B10R1.66 O=C(O)CCC1=CNC=N1 C20522 [0,1,0,1,0,0|0,0,2]=4 128 B6R0.2 CC(C)CC(=O)O C08262 [1,0,0,0,1,0|1,0,1]=4 129 B6R0.2 C[C@@H](O)CC(=O)O C01089 [1,0,0,0,1,0|1,0,1]=4 130 B6R0.2 C[C@H](O)CC(=O)O C03197 [1,0,0,0,1,0|1,0,1]=4 131 B6R0.2 NC(=O)CC(=O)O C04131 [1,0,0,0,1,0|1,0,1]=4 132 B6R0.2 [*]C(O)CC(=O)O C03834 [1,0,0,0,1,0|2,0,0]=4 133 B6R0.3 CC(C=O)C(=O)O C00349 [0,0,0,0,2,0|2,0,0]=4 134 B6R0.3 CC[C@@H](N)C(=O)O C02261 [0,0,0,0,2,0|0,0,2]=4 135 B6R0.3 CC[C@H](N)C(=O)O C02356 [0,0,0,0,2,0|0,0,2]=4 136 B6R0.3 C[C@@H](C=O)C(=O)O C06002 [0,0,0,0,2,0|2,0,0]=4 137 B6R0.3 C[C@H](C=O)C(=O)O C21030 [0,0,0,0,2,0|2,0,0]=4 138 B6R0.3 C\C=C(/N)C(=O)O C17234 [0,0,0,0,2,0|0,0,2]=4 139 B6R0.3 NC(CO)C(=O)O C00716 [0,0,0,0,2,0|1,0,1]=4 140 B6R0.3 NC(CS)C(=O)O C00736 [0,0,0,0,2,0|1,0,1]=4 141 B6R0.3 NCC(N)C(=O)O C06393 [0,0,0,0,2,0|1,0,1]=4 142 B6R0.3 NC[C@H](N)C(=O)O C03401 [0,0,0,0,2,0|1,0,1]=4 143 B6R0.3 N[C@@H](C=O)C(=O)O C11822 [0,0,0,0,2,0|1,0,0]=3 144 B6R0.3 N[C@@H](CCl)C(=O)O C02635 [0,0,0,0,2,0|1,0,1]=4 145 B6R0.3 N[C@@H](CO)C(=O)O C00065 [0,0,0,0,2,0|1,0,1]=4 146 B6R0.3 N[C@@H](CS)C(=O)O C00097 [0,0,0,0,2,0|1,0,1]=4 147 B6R0.3 N[C@H](CCl)C(=O)O C02634 [0,0,0,0,2,0|1,0,1]=4 148 B6R0.3 N[C@H](CF)C(=O)O C02638 [0,0,0,0,2,0|1,0,1]=4 149 B6R0.3 N[C@H](CO)C(=O)O C00740 [0,0,0,0,2,0|1,0,1]=4 150 B6R0.3 N[C@H](CS)C(=O)O C00793 [0,0,0,0,2,0|1,0,1]=4 151 B6R0.3 O=CC(O)C(=O)O C01146 [0,0,0,0,2,0|2,0,0]=4 152 B6R0.3 [*]CC(N)C(=O)O C17266 [0,0,0,0,2,0|1,0,1]=4 153 B6R0.3 [*]C[C@H](N)C(=O)O C01021 [0,0,0,0,2,0|1,0,1]=4 154 B6R0.3 [SeH]C[C@H](N)C(=O)O C05688 [0,0,0,0,2,0|1,0,1]=4