0 B7R0.5 CCCC(=O)C(=O)O C06255 [0,0,0,0,0,0|1,0,1]=2 1 B7R0.5 CCC[C@@H](N)C(=O)O C01799 [0,0,0,0,0,0|1,0,0]=1 2 B7R0.5 CCC[C@H](N)C(=O)O C01826 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.5 CNC[C@H](N)C(=O)O C08291 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.5 C[Se]CC(=O)C(=O)O C18904 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.5 C[Se]C[C@H](N)C(=O)O C05689 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.5 N#CC[C@H](N)C(=O)O C02512 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.5 NC(CCS)C(=O)O C05330 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.5 NCC[C@H](N)C(=O)O C03283 [0,0,0,0,0,0|2,0,0]=2 9 B7R0.5 N[C@@H](CC=O)C(=O)O C00441 [0,0,0,0,0,0|2,0,1]=3 10 B7R0.5 N[C@@H](CCO)C(=O)O C00263 [0,0,0,0,0,0|2,0,0]=2 11 B7R0.5 N[C@@H](CCS)C(=O)O C00155 [0,0,0,0,0,0|2,0,0]=2 12 B7R0.5 N[C@@H](CSS)C(=O)O C01962 [0,0,0,0,0,0|3,0,0]=3 13 B7R0.5 O=CCC(=O)C(=O)O C02150 [0,0,0,0,0,0|2,0,2]=4 14 B7R0.5 [*]C(NC=O)C(=O)O C02853 [0,0,0,0,0,0|3,0,1]=4 15 B7R0.5 [*]SC[C@H](N)C(=O)O C02749 [0,0,0,0,0,0|3,0,0]=3 16 B7R0.5 [*]SC[C@H](N)C(=O)O C02882 [0,0,0,0,0,0|3,0,0]=3 17 B7R0.5 [*]SC[C@H](N)C(=O)O C05726 [0,0,0,0,0,0|3,0,0]=3 18 B7R0.5 [SeH]CC[C@H](N)C(=O)O C05698 [0,0,0,0,0,0|2,0,0]=2 19 B6R0.1 C\C=N\N(C)C=O C08305 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.3 CC(C=O)C(=O)O C00349 [1,0,0,0,0,0|1,0,1]=3 21 B6R0.3 CC(CN)C(=O)O C05145 [1,0,0,0,0,0|1,0,0]=2 22 B6R0.3 CC(CO)C(=O)O C01188 [1,0,0,0,0,0|1,0,0]=2 23 B6R0.3 CCC(=N)C(=O)O C20905 [1,0,0,0,0,0|1,0,1]=3 24 B6R0.3 CCC(=O)C(=O)O C00109 [1,0,0,0,0,0|1,0,1]=3 25 B6R0.3 CCC(C)C(=O)O C18319 [1,0,0,0,0,0|0,0,0]=1 26 B6R0.3 CC[C@@H](N)C(=O)O C02261 [1,0,0,0,0,0|1,0,0]=2 27 B6R0.3 CC[C@H](N)C(=O)O C02356 [1,0,0,0,0,0|1,0,0]=2 28 B6R0.3 CC[C@H](O)C(=O)O C05984 [1,0,0,0,0,0|1,0,0]=2 29 B6R0.3 CN[C@@H](C)C(=O)O C02721 [1,0,0,0,0,0|1,0,0]=2 30 B6R0.3 C[C@@H](C=O)C(=O)O C06002 [1,0,0,0,0,0|1,0,1]=3 31 B6R0.3 C[C@@H](CN)C(=O)O C03284 [1,0,0,0,0,0|1,0,0]=2 32 B6R0.3 C[C@@H](CO)C(=O)O C06001 [1,0,0,0,0,0|1,0,0]=2 33 B6R0.3 C[C@H](C=O)C(=O)O C21030 [1,0,0,0,0,0|1,0,1]=3 34 B6R0.3 C[C@H](CN)C(=O)O C01205 [1,0,0,0,0,0|1,0,0]=2 35 B6R0.3 C\C(=N\O)C(=O)O C02193 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.3 C\C=C(/C)C(=O)O C08279 [1,0,0,0,0,0|0,0,2]=3 37 B6R0.3 C\C=C(/N)C(=O)O C17234 [1,0,0,0,0,0|1,0,2]=4 38 B6R0.3 NC(CO)C(=O)O C00716 [1,0,0,0,0,0|2,0,0]=3 39 B6R0.3 NC(CS)C(=O)O C00736 [1,0,0,0,0,0|2,0,0]=3 40 B6R0.3 NCC(F)C(=O)O C16632 [1,0,0,0,0,0|2,0,0]=3 41 B6R0.3 NCC(N)C(=O)O C06393 [1,0,0,0,0,0|2,0,0]=3 42 B6R0.3 NC[C@H](N)C(=O)O C03401 [1,0,0,0,0,0|2,0,0]=3 43 B6R0.3 N[C@@H](C=O)C(=O)O C11822 [1,0,0,0,0,0|2,0,1]=4 44 B6R0.3 N[C@@H](CCl)C(=O)O C02635 [1,0,0,0,0,0|2,0,0]=3 45 B6R0.3 N[C@@H](CO)C(=O)O C00065 [1,0,0,0,0,0|2,0,0]=3 46 B6R0.3 N[C@@H](CS)C(=O)O C00097 [1,0,0,0,0,0|2,0,0]=3 47 B6R0.3 N[C@H](CCl)C(=O)O C02634 [1,0,0,0,0,0|2,0,0]=3 48 B6R0.3 N[C@H](CF)C(=O)O C02638 [1,0,0,0,0,0|2,0,0]=3 49 B6R0.3 N[C@H](CO)C(=O)O C00740 [1,0,0,0,0,0|2,0,0]=3 50 B6R0.3 N[C@H](CS)C(=O)O C00793 [1,0,0,0,0,0|2,0,0]=3 51 B6R0.3 O=C(O)C(=O)CO C00168 [1,0,0,0,0,0|2,0,1]=4 52 B6R0.3 O=C(O)C(=O)CS C00957 [1,0,0,0,0,0|2,0,1]=4 53 B6R0.3 O=C(O)[C@@H](O)CS C05823 [1,0,0,0,0,0|2,0,0]=3 54 B6R0.3 O=C(O)[C@H](O)CO C00258 [1,0,0,0,0,0|2,0,0]=3 55 B6R0.3 O=CC(O)C(=O)O C01146 [1,0,0,0,0,0|2,0,1]=4 56 B6R0.3 [*]C(=O)[C@@H](N)CS C21487 [1,0,0,0,0,0|3,0,0]=4 57 B6R0.3 [*]CC(=O)C(=O)O C00972 [1,0,0,0,0,0|2,0,1]=4 58 B6R0.3 [*]CC(=O)C(=O)O C17265 [1,0,0,0,0,0|2,0,1]=4 59 B6R0.3 [*]CC(N)C(=O)O C17266 [1,0,0,0,0,0|2,0,0]=3 60 B6R0.3 [*]CC(O)C(=O)O C05102 [1,0,0,0,0,0|2,0,0]=3 61 B6R0.3 [*]C[C@H](N)C(=O)O C01021 [1,0,0,0,0,0|2,0,0]=3 62 B6R0.3 [*][C@H](NC)C(=O)O C03148 [1,0,0,0,0,0|2,0,0]=3 63 B6R0.3 [*][C@H](NO)C(=O)O C05710 [1,0,0,0,0,0|3,0,0]=4 64 B6R0.3 [SeH]C[C@H](N)C(=O)O C05688 [1,0,0,0,0,0|2,0,0]=3 65 B6R0.4 CC(=O)SCCN C03537 [1,0,0,0,0,0|3,0,0]=4 66 B6R0.4 CCCCC(=O)O C00803 [1,0,0,0,0,0|0,0,0]=1 67 B6R0.4 CCCCC(N)=O C01842 [1,0,0,0,0,0|1,0,0]=2 68 B6R0.4 CCCOC(N)=O C19514 [1,0,0,0,0,0|2,0,0]=3 69 B6R0.4 CCNCC(=O)O C11735 [1,0,0,0,0,0|1,0,0]=2 70 B6R0.4 CSCCC(=O)O C08276 [1,0,0,0,0,0|1,0,0]=2 71 B6R0.4 N=CNCC(=O)O C02718 [1,0,0,0,0,0|2,0,1]=4 72 B6R0.4 NCCCC(=O)O C00334 [1,0,0,0,0,0|1,0,0]=2 73 B6R0.4 O=C(O)CCCO C00989 [1,0,0,0,0,0|1,0,0]=2 74 B6R0.4 O=C(O)CCCO C01991 [1,0,0,0,0,0|1,0,0]=2 75 B6R0.4 O=C(O)CCCS C21736 [1,0,0,0,0,0|1,0,0]=2 76 B6R0.4 O=CCCC(=O)O C00232 [1,0,0,0,0,0|1,0,1]=3 77 B6R0.4 [*]C(=O)NCCO C04080 [1,0,0,0,0,0|3,0,0]=4 78 B6R0.4 [*]CCNC(C)=O C15535 [1,0,0,0,0,0|3,0,0]=4 79 B8R0.2 CC(=O)[C@@H](O)[C@H](O)CO C06257 [0,1,0,0,0,0|3,0,0]=4 80 B8R0.2 CCC(C)C(=O)C(=O)O C03465 [0,1,0,0,0,0|1,0,1]=3 81 B8R0.2 CCC(C)C(N)C(=O)O C16434 [0,1,0,0,0,0|1,0,0]=2 82 B8R0.2 CC[C@@H](C)C(=O)C(=O)O C06008 [0,1,0,0,0,0|1,0,1]=3 83 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O C06418 [0,1,0,0,0,0|1,0,0]=2 84 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O C21096 [0,1,0,0,0,0|1,0,0]=2 85 B8R0.2 CC[C@H](C)C(=O)C(=O)O C00671 [0,1,0,0,0,0|1,0,1]=3 86 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O C21092 [0,1,0,0,0,0|1,0,0]=2 87 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O C00407 [0,1,0,0,0,0|1,0,0]=2 88 B8R0.2 N[C@H](C(=O)O)[C@H](O)CF C15533 [0,1,0,0,0,0|2,0,0]=3 89 B8R0.2 N[C@H](C(=O)O)[C@H](O)CO C06056 [0,1,0,0,0,0|2,0,0]=3 90 B8R0.2 O=C(O)C(=O)[C@@H](O)CO C21617 [0,1,0,0,0,0|2,0,1]=4 91 B8R0.2 O=C(O)C(=O)[C@H](O)CO C21618 [0,1,0,0,0,0|2,0,1]=4 92 B8R0.2 O=C(O)[C@@H](O)C(=O)CO C21612 [0,1,0,0,0,0|2,0,1]=4 93 B8R0.2 O=C(O)[C@@H](O)[C@H](O)CO C21649 [0,1,0,0,0,0|2,0,0]=3 94 B8R0.2 O=C(O)[C@H](O)C(=O)CO C03064 [0,1,0,0,0,0|2,0,1]=4 95 B8R0.2 O=C(O)[C@H](O)[C@@H](O)CO C01620 [0,1,0,0,0,0|2,0,0]=3 96 B8R0.2 O=C(O)[C@H](O)[C@H](O)CO C21593 [0,1,0,0,0,0|2,0,0]=3 97 B8R0.8 CCCCC(=O)C(=O)O C00902 [0,1,0,0,0,0|1,0,1]=3 98 B8R0.8 CCCC[C@H](N)C(=O)O C01933 [0,1,0,0,0,0|1,0,0]=2 99 B8R0.8 CSCCC(=O)C(=O)O C01180 [0,1,0,0,0,0|1,0,1]=3 100 B8R0.8 CSCCC(N)C(=O)O C01733 [0,1,0,0,0,0|1,0,0]=2 101 B8R0.8 CSCC[C@@H](N)C(=O)O C00855 [0,1,0,0,0,0|1,0,0]=2 102 B8R0.8 CSCC[C@H](N)C(=O)O C00073 [0,1,0,0,0,0|1,0,0]=2 103 B8R0.8 C[Se]CC[C@H](N)C(=O)O C05335 [0,1,0,0,0,0|1,0,0]=2 104 B8R0.8 C\C=C\CC(=O)C(=O)O C06761 [0,1,0,0,0,0|1,0,2]=4 105 B8R0.8 N#CCCC(N)C(=O)O C05717 [0,1,0,0,0,0|1,0,1]=3 106 B8R0.8 NCCCC(=O)C(=O)O C01110 [0,1,0,0,0,0|1,0,1]=3 107 B8R0.8 NCCCC(N)C(=O)O C01602 [0,1,0,0,0,0|1,0,0]=2 108 B8R0.8 NCCC[C@@H](N)C(=O)O C00515 [0,1,0,0,0,0|1,0,0]=2 109 B8R0.8 NCCC[C@@H](N)C(=O)O C11320 [0,1,0,0,0,0|1,0,0]=2 110 B8R0.8 NCCC[C@H](N)C(=O)O C00077 [0,1,0,0,0,0|1,0,0]=2 111 B8R0.8 NOCC[C@H](N)C(=O)O C08270 [0,1,0,0,0,0|2,0,0]=3 112 B8R0.8 N[C@@H](CCC=O)C(=O)O C01165 [0,1,0,0,0,0|1,0,1]=3 113 B8R0.8 O=CCCC(=O)C(=O)O C00433 [0,1,0,0,0,0|1,0,2]=4 114 B8R0.15 O=CCC(CO)C(=O)O C04106 [0,1,0,0,0,0|1,0,1]=3 115 B8R0.23 C=C(Cl)C[C@H](N)C(=O)O C04075 [0,1,0,0,0,0|1,0,2]=4 116 B8R0.23 CC(=O)CC(=O)C(=O)O C02132 [0,1,0,0,0,0|1,0,2]=4 117 B8R0.23 CC(=O)C[C@@H](N)C(=O)O C03341 [0,1,0,0,0,0|1,0,1]=3 118 B8R0.23 CC(C)CC(=O)C(=O)O C00233 [0,1,0,0,0,0|1,0,1]=3 119 B8R0.23 CC(C)CC(N)C(=O)O C16439 [0,1,0,0,0,0|1,0,0]=2 120 B8R0.23 CC(C)C[C@@H](N)C(=O)O C01570 [0,1,0,0,0,0|1,0,0]=2 121 B8R0.23 CC(C)C[C@@H](O)C(=O)O C03264 [0,1,0,0,0,0|1,0,0]=2 122 B8R0.23 CC(C)C[C@H](N)C(=O)O C00123 [0,1,0,0,0,0|1,0,0]=2 123 B8R0.23 CC(O)CC(=O)C(=O)O C03589 [0,1,0,0,0,0|1,0,1]=3 124 B8R0.23 C[C@H](N)C[C@@H](N)C(=O)O C03943 [0,1,0,0,0,0|1,0,0]=2 125 B8R0.23 C[Se](=O)C[C@H](N)C(=O)O C18905 [0,1,0,0,0,0|2,0,0]=3 126 B8R0.23 NC(=O)CC(N)C(=O)O C16438 [0,1,0,0,0,0|2,0,1]=4 127 B8R0.23 NC(=O)C[C@@H](N)C(=O)O C01905 [0,1,0,0,0,0|2,0,1]=4 128 B8R0.23 NC(=O)C[C@H](N)C(=O)O C00152 [0,1,0,0,0,0|2,0,1]=4 129 B8R0.23 NC(CC(=O)O)C(=O)O C16433 [0,1,0,0,0,0|2,0,1]=4 130 B8R0.23 N[C@@H](CC(=O)O)C(=O)O C00049 [0,1,0,0,0,0|2,0,1]=4 131 B8R0.23 N[C@@H](CS(=O)O)C(=O)O C00606 [0,1,0,0,0,0|3,0,0]=4 132 B8R0.23 N[C@@H](C[Se](=O)O)C(=O)O C05705 [0,1,0,0,0,0|3,0,0]=4 133 B8R0.23 N[C@H](CC(=O)O)C(=O)O C00402 [0,1,0,0,0,0|2,0,1]=4 134 B8R0.23 O=C(O)CC(O)C(=O)O C00711 [0,1,0,0,0,0|2,0,1]=4 135 B8R0.23 O=C(O)CC(O)C(=O)O C03668 [0,1,0,0,0,0|2,0,1]=4 136 B8R0.23 O=C(O)C[C@@H](O)C(=O)O C00497 [0,1,0,0,0,0|2,0,1]=4 137 B8R0.23 O=C(O)C[C@H](O)C(=O)O C00149 [0,1,0,0,0,0|2,0,1]=4 138 B8R0.23 [*]C(NC(C)=O)C(=O)O C02847 [0,1,0,0,0,0|2,0,1]=4 139 B8R0.23 [*]S(=O)C[C@H](N)C(=O)O C03726 [0,1,0,0,0,0|3,0,0]=4 140 B8R0.23 [*][C@@H](NC(C)=O)C(=O)O C03135 [0,1,0,0,0,0|2,0,1]=4 141 B8R1.5 O=C1CCCCC1=O C06105 [0,0,0,1,0,0|2,0,1]=4 142 B8R1.5 O=C1CCCCC1O C01147 [0,0,0,1,0,0|2,0,0]=3 143 B8R1.5 O[C@@H]1CCCC[C@H]1O C03739 [0,0,0,1,0,0|2,0,1]=4 144 B8R1.5 O[C@H]1CCCC[C@H]1O C12313 [0,0,0,1,0,0|2,0,1]=4 145 B8R1.7 NC(=O)[C@@H]1CCCN1 C19781 [0,0,0,1,0,0|2,0,0]=3 146 B8R1.7 O=C(O)C1=NCCC1 C03564 [0,0,0,1,0,0|1,0,1]=3 147 B8R1.7 O=C(O)C1CCC=N1 C04322 [0,0,0,1,0,0|1,0,1]=3 148 B8R1.7 O=C(O)C1CCCN1 C16435 [0,0,0,1,0,0|1,0,0]=2 149 B8R1.7 O=C(O)C1CCCS1 C11074 [0,0,0,1,0,0|1,0,0]=2 150 B8R1.7 O=C(O)C1CSSC1 C01892 [0,0,0,1,0,0|2,0,0]=3 151 B8R1.7 O=C(O)[C@@H]1CCCN1 C00148 [0,0,0,1,0,0|1,0,0]=2 152 B8R1.7 O=C(O)[C@H]1CCCN1 C00763 [0,0,0,1,0,0|1,0,0]=2 153 B8R1.7 [C@@H]1(C(=O)O)CCC=N1 C03912 [0,0,0,1,0,0|1,0,1]=3 154 B8R0.5 CCCC(=O)CC(=O)O C02122 [0,0,0,0,0,1|1,0,1]=3 155 B5R0.1 C#CCC(=O)O C06144 [2,0,0,0,0,0|0,0,2]=4 156 B5R0.1 CC(C)CCN C02640 [2,0,0,0,0,0|1,0,1]=4 157 B5R0.1 CC(C)CCO C07328 [2,0,0,0,0,0|1,0,1]=4 158 B5R0.1 CC(O)CCO C20335 [2,0,0,0,0,0|1,0,0]=3 159 B5R0.1 CCCC(=O)O C00246 [2,0,0,0,0,0|0,0,0]=2 160 B5R0.1 CCCC(C)=O C01949 [2,0,0,0,0,0|0,0,1]=3 161 B5R0.1 CCNC(C)=O C21404 [2,0,0,0,0,0|1,0,1]=4 162 B5R0.1 CCOC(C)=O C00849 [2,0,0,0,0,0|1,0,1]=4 163 B5R0.1 CCOC(N)=O C01537 [2,0,0,0,0,0|2,0,0]=4 164 B5R0.1 CNCC(=O)O C00213 [2,0,0,0,0,0|1,0,0]=3 165 B5R0.1 CSCC(=O)O C03173 [2,0,0,0,0,0|1,0,0]=3 166 B5R0.1 C\C=C\C(=O)O C01771 [2,0,0,0,0,0|0,0,2]=4 167 B5R0.1 NCCC(=O)O C00099 [2,0,0,0,0,0|1,0,0]=3 168 B5R0.1 NCCC(N)=O C19779 [2,0,0,0,0,0|2,0,0]=4 169 B5R0.1 NCCS(=O)O C00519 [2,0,0,0,0,0|2,0,0]=4 170 B5R0.1 O=C(O)CCO C01013 [2,0,0,0,0,0|1,0,0]=3 171 B5R0.1 O=CCC(=O)O C00222 [2,0,0,0,0,0|1,0,1]=4 172 B5R0.1 P(=O)(O)OCC C18401 [2,0,0,0,0,0|2,0,0]=4 173 B5R0.1 [*]C(=O)OCC C04202 [2,0,0,0,0,0|2,0,0]=4 174 B5R0.1 [*]CCC(=O)O C00347 [2,0,0,0,0,0|1,0,0]=3 175 B5R0.1 [*]CCC(=O)O C00638 [2,0,0,0,0,0|1,0,0]=3 176 B5R0.2 CCCCCC C11271 [2,0,0,0,0,0|1,0,1]=4 177 B5R0.2 CCCCCO C16834 [2,0,0,0,0,0|0,0,1]=3 178 B5R0.2 CCOCCO C14687 [2,0,0,0,0,0|1,0,1]=4 179 B5R0.2 NCCCC=O C00555 [2,0,0,0,0,0|1,0,0]=3 180 B5R0.2 NCCCC=O C02903 [2,0,0,0,0,0|1,0,0]=3 181 B5R0.2 O=CCCC=O C16835 [2,0,0,0,0,0|1,0,1]=4 182 B5R0.3 CCC(C)C#N C21525 [2,0,0,0,0,0|1,0,1]=4 183 B5R0.3 CCC(C)C=O C02223 [2,0,0,0,0,0|0,0,0]=2 184 B5R0.3 CCN(C)N=O C19281 [2,0,0,0,0,0|2,0,0]=4 185 B5R0.3 CN(C=O)CO C11488 [2,0,0,0,0,0|2,0,0]=4 186 B5R0.3 O=CC(O)CO C02154 [2,0,0,0,0,0|2,0,0]=4 187 B5R0.3 O=C[C@@H](O)CO C02426 [2,0,0,0,0,0|2,0,0]=4 188 B5R0.3 O=C[C@H](O)CO C00577 [2,0,0,0,0,0|2,0,0]=4 189 B5R0.5 CC(=N)C(=O)O C20904 [2,0,0,0,0,0|1,0,1]=4 190 B5R0.5 CC(=O)C(=O)O C00022 [2,0,0,0,0,0|1,0,1]=4 191 B5R0.5 CC(=O)C(C)O C00466 [2,0,0,0,0,0|2,0,0]=4 192 B5R0.5 CC(=O)N(C)C C20339 [2,0,0,0,0,0|2,0,0]=4 193 B5R0.5 CC(=O)[C@@H](C)O C00810 [2,0,0,0,0,0|2,0,0]=4 194 B5R0.5 CC(=O)[C@H](C)O C01769 [2,0,0,0,0,0|2,0,0]=4 195 B5R0.5 CC(C)C(=O)O C02632 [2,0,0,0,0,0|0,0,0]=2 196 B5R0.5 CC(C)[N+](=O)[O-] C02116 [2,0,0,0,0,0|1,0,1]=4 197 B5R0.5 CC(N)C(=O)O C01401 [2,0,0,0,0,0|1,0,0]=3 198 B5R0.5 CC(O)C(=O)O C01432 [2,0,0,0,0,0|1,0,0]=3 199 B5R0.5 CN(C)C(=O)Cl C19175 [2,0,0,0,0,0|2,0,0]=4 200 B5R0.5 C[C@@H](N)C(=O)O C00133 [2,0,0,0,0,0|1,0,0]=3 201 B5R0.5 C[C@@H](O)C(=O)O C00256 [2,0,0,0,0,0|1,0,0]=3 202 B5R0.5 C[C@H](Cl)C(=O)O C20608 [2,0,0,0,0,0|1,0,0]=3 203 B5R0.5 C[C@H](N)C(=O)O C00041 [2,0,0,0,0,0|1,0,0]=3 204 B5R0.5 C[C@H](O)C(=O)O C00186 [2,0,0,0,0,0|1,0,0]=3 205 B5R0.5 O=C(O)C(Br)Br C20123 [2,0,0,0,0,0|2,0,0]=4 206 B5R0.5 O=C(O)C(Cl)Br C19212 [2,0,0,0,0,0|2,0,0]=4 207 B5R0.5 O=C(O)C(Cl)Cl C11149 [2,0,0,0,0,0|2,0,0]=4 208 B5R0.5 [*]C(C)C(=O)O C06389 [2,0,0,0,0,0|1,0,0]=3 209 B5R0.5 [*]C(N)C(=O)O C00045 [2,0,0,0,0,0|2,0,0]=4 210 B5R0.5 [*]C(N)C(=O)O C05167 [2,0,0,0,0,0|2,0,0]=4 211 B5R0.5 [*]C(O)C(=O)O C02929 [2,0,0,0,0,0|2,0,0]=4 212 B5R0.5 [*]C([*])C(=O)O C02103 [2,0,0,0,0,0|2,0,0]=4 213 B5R0.5 [*]C([*])C(=O)O C15564 [2,0,0,0,0,0|2,0,0]=4 214 B5R0.5 [*][C@@H](N)C(=O)O C00405 [2,0,0,0,0,0|2,0,0]=4 215 B5R0.5 [*][C@@H](O)C(=O)O C02489 [2,0,0,0,0,0|2,0,0]=4 216 B5R0.5 [*][C@H](N)C(=O)O C00151 [2,0,0,0,0,0|2,0,0]=4 217 B5R0.5 [*][C@H](O)C(=O)O C15565 [2,0,0,0,0,0|2,0,0]=4 218 B7R0.13 CCC(C)(N)C(=O)O C03571 [1,1,0,0,0,0|0,0,0]=2 219 B7R0.13 C[C@@](N)(CO)C(=O)O C02115 [1,1,0,0,0,0|1,0,0]=3 220 B7R0.15 O=C(O)C(CS)CS C04371 [1,1,0,0,0,0|1,0,0]=3 221 B7R0.16 CC(=O)C(N)C(=O)O C03214 [1,1,0,0,0,0|1,0,1]=4 222 B7R0.16 CC(=O)[C@H](N)C(=O)O C03508 [1,1,0,0,0,0|1,0,1]=4 223 B7R0.16 CC(C(=O)O)C(=O)O C02170 [1,1,0,0,0,0|1,0,1]=4 224 B7R0.16 CC(C)C(=O)C(=O)O C00141 [1,1,0,0,0,0|1,0,1]=4 225 B7R0.16 CC(C)C(N)C(=O)O C16436 [1,1,0,0,0,0|1,0,0]=3 226 B7R0.16 CC(C)[C@@H](N)C(=O)O C06417 [1,1,0,0,0,0|1,0,0]=3 227 B7R0.16 CC(C)[C@H](N)C(=O)O C00183 [1,1,0,0,0,0|1,0,0]=3 228 B7R0.16 CC(O)C(O)C(N)=O C11108 [1,1,0,0,0,0|2,0,0]=4 229 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O C12317 [1,1,0,0,0,0|1,0,0]=3 230 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O C00188 [1,1,0,0,0,0|1,0,0]=3 231 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O C00820 [1,1,0,0,0,0|1,0,0]=3 232 B7R0.16 C[C@H](O)[C@H](N)C(=O)O C05519 [1,1,0,0,0,0|1,0,0]=3 233 B7R0.16 [*]C([*])[C@H](N)C(=O)O C04313 [1,1,0,0,0,0|2,0,0]=4 234 B7R0.16 [*][C@H](O)[C@@H]([*])C(=O)O C21645 [1,1,0,0,0,0|2,0,0]=4 235 B7R0.4 CCCCCC(=O)O C01585 [1,1,0,0,0,0|0,0,0]=2 236 B7R0.4 CCCCCC(C)=O C08380 [1,1,0,0,0,0|1,0,0]=3 237 B7R0.4 CCCCOC(C)=O C12304 [1,1,0,0,0,0|1,0,0]=3 238 B7R0.4 CNCCCC(=O)O C15987 [1,1,0,0,0,0|0,0,0]=2 239 B7R0.4 NCCCCC(=O)O C00431 [1,1,0,0,0,0|0,0,0]=2 240 B7R0.4 NCCCCC(N)=O C00990 [1,1,0,0,0,0|1,0,0]=3 241 B7R0.4 O=C(O)CCCCO C02804 [1,1,0,0,0,0|0,0,0]=2 242 B7R0.4 O=CCCCC(=O)O C03273 [1,1,0,0,0,0|0,0,1]=3 243 B7R0.4 [*]CCCCC(=O)[O-] C03129 [1,1,0,0,0,0|0,0,1]=3 244 B7R0.6 CC(C)CCC(=O)O C21399 [1,1,0,0,0,0|0,0,0]=2 245 B7R0.6 C[S+](C)CCC(=O)[O-] C04022 [1,1,0,0,0,0|1,0,1]=4 246 B7R0.6 O=C(O)CCC(=O)O C00042 [1,1,0,0,0,0|1,0,1]=4 247 B7R0.6 O=C(O)CC[N+](=O)[O-] C05669 [1,1,0,0,0,0|2,0,0]=4 248 B7R0.8 CNCCP(=O)(O)O C05679 [1,1,0,0,0,0|2,0,0]=4 249 B7R0.8 CSCCS(=O)(=O)O C03920 [1,1,0,0,0,0|2,0,0]=4 250 B7R0.8 NCCCS(=O)(=O)O C03349 [1,1,0,0,0,0|2,0,0]=4 251 B9R0.4 CCCC\C(Br)=C\C(=O)O C13793 [0,1,0,0,0,1|1,0,1]=4 252 B9R0.4 NCCC[C@H](N)CC(=O)O C01142 [0,1,0,0,0,1|1,0,0]=3 253 B9R0.6 C[C@H](CCN)[C@@H](N)C(=O)O C20277 [0,1,0,0,0,1|1,0,0]=3 254 B9R0.34 [*]SC(=O)C[C@H](O)CCC C05747 [0,1,0,0,0,1|1,1,0]=4 255 B9R0.53 CC(=O)CC(O)CC(=O)O C16272 [0,1,0,0,0,1|1,0,1]=4 256 B9R0.53 C[C@H](N)CC(=O)CC(=O)O C03656 [0,1,0,0,0,1|1,0,1]=4 257 B9R0.53 C[C@H](N)C[C@H](N)CC(=O)O C01186 [0,1,0,0,0,1|1,0,0]=3 258 B9R0.58 C[C@@](O)(CCO)CC(=O)O C00418 [0,1,0,0,0,1|1,0,0]=3 259 B9R0.58 C[C@](O)(CCO)CC(=O)O C02104 [0,1,0,0,0,1|1,0,0]=3 260 B9R0.27 O=C(CO)C(O)C(O)CO C05052 [0,2,0,0,0,0|2,0,0]=4 261 B9R0.27 [*]SC(=O)[C@@H](N)[C@H](C)CC C21098 [0,2,0,0,0,0|1,1,0]=4 262 B9R0.29 CC[C@H](C)[C@H](NO)C(=O)O C20310 [0,2,0,0,0,0|1,0,0]=3 263 B9R0.32 CC(C)(CO)[C@@H](O)C(=O)O C00522 [0,2,0,0,0,0|2,0,0]=4 264 B9R0.32 CCC(C)(O)C(=O)C(=O)O C04237 [0,2,0,0,0,0|1,0,1]=4 265 B9R0.32 CCC(C)(O)C(O)C(=O)O C04104 [0,2,0,0,0,0|1,0,0]=3 266 B9R0.32 CC[C@@](C)(O)C(=O)C(=O)O C14463 [0,2,0,0,0,0|1,0,1]=4 267 B9R0.32 CC[C@@](C)(O)[C@@H](O)C(=O)O C06007 [0,2,0,0,0,0|1,0,0]=3 268 B9R0.79 C[C@@H](C(=O)O)[C@@H](O)C(=O)O C06031 [0,2,0,0,0,0|1,0,1]=4 269 B9R0.79 C[C@H](C(=O)O)[C@@H](O)C(=O)O C06032 [0,2,0,0,0,0|1,0,1]=4 270 B9R0.79 C[C@H](C(=O)O)[C@H](N)C(=O)O C03618 [0,2,0,0,0,0|1,0,1]=4 271 B9R0.79 C[C@H](C(=O)O)[C@H](O)C(=O)O C06029 [0,2,0,0,0,0|1,0,1]=4 272 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O C20802 [0,2,0,0,0,0|1,0,0]=3 273 B9R0.7 CC(=O)CCC(N)C(=O)O C05825 [0,2,0,0,0,0|1,0,0]=3 274 B9R0.7 CC(=O)OC[C@H](N)C(=O)O C00979 [0,2,0,0,0,0|1,0,1]=4 275 B9R0.7 CC(CNC(N)=O)C(=O)O C05100 [0,2,0,0,0,0|1,0,1]=4 276 B9R0.7 CS(=O)CC[C@H](N)C(=O)O C02989 [0,2,0,0,0,0|1,0,0]=3 277 B9R0.7 C[C@@H](NCC(=O)O)C(=O)O C03790 [0,2,0,0,0,0|1,0,1]=4 278 B9R0.7 C[C@H](CNC(N)=O)C(=O)O C21029 [0,2,0,0,0,0|1,0,1]=4 279 B9R0.7 C[C@H](N)CC[C@@H](N)C(=O)O C05161 [0,2,0,0,0,0|1,0,0]=3 280 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O C03172 [0,2,0,0,0,0|1,0,0]=3 281 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O C04078 [0,2,0,0,0,0|1,0,0]=3 282 B9R0.7 C[S@@](=O)CC[C@H](N)C(=O)O C15998 [0,2,0,0,0,0|1,0,0]=3 283 B9R0.7 C[S@](=O)CC[C@H](N)C(=O)O C15999 [0,2,0,0,0,0|1,0,0]=3 284 B9R0.7 C[Se+](C)CC[C@H](N)C(=O)O C05690 [0,2,0,0,0,0|1,0,0]=3 285 B9R0.7 C[Se](=O)CC[C@H](N)C(=O)O C05708 [0,2,0,0,0,0|1,0,0]=3 286 B9R0.7 NC(=O)CCC(N)C(=O)O C00303 [0,2,0,0,0,0|1,0,1]=4 287 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O C00819 [0,2,0,0,0,0|1,0,1]=4 288 B9R0.7 NC(=O)CC[C@H](N)C(=O)O C00064 [0,2,0,0,0,0|1,0,1]=4 289 B9R0.7 NC(CCC(=O)O)C(=O)O C00302 [0,2,0,0,0,0|1,0,1]=4 290 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O C00025 [0,2,0,0,0,0|1,0,1]=4 291 B9R0.7 N[C@H](CCC(=O)O)C(=O)O C00217 [0,2,0,0,0,0|1,0,1]=4 292 B9R0.7 O=C(O)CCC(O)C(=O)O C02630 [0,2,0,0,0,0|1,0,1]=4 293 B9R0.7 O=C(O)CC[C@@H](O)C(=O)O C01087 [0,2,0,0,0,0|1,0,1]=4 294 B9R0.7 O=C(O)CC[C@H](O)C(=O)O C03196 [0,2,0,0,0,0|1,0,1]=4 295 B9R0.7 P(=O)(O)CC[C@H](N)C(=O)O C17962 [0,2,0,0,0,0|2,0,0]=4 296 B9R0.42 CCC(O)CC(=O)C(=O)O C06762 [0,2,0,0,0,0|1,0,1]=4 297 B9R0.42 NC[C@H](O)CC(=O)C(=O)O C05941 [0,2,0,0,0,0|1,0,1]=4 298 B9R0.42 N[C@@H](C[C@@H](O)C=O)C(=O)O C05938 [0,2,0,0,0,0|1,0,1]=4 299 B9R0.42 O=C(O)C(=O)C[C@@H](O)CO C00684 [0,2,0,0,0,0|1,0,1]=4 300 B9R0.42 O=C(O)C(=O)C[C@H](O)CO C03826 [0,2,0,0,0,0|1,0,1]=4 301 B9R0.47 C=CCSC[C@H](N)C(=O)O C16759 [0,2,0,0,0,0|1,0,1]=4 302 B9R0.47 CCSCC[C@H](N)C(=O)O C11227 [0,2,0,0,0,0|1,0,0]=3 303 B9R0.47 CSCCCC(=O)C(=O)O C17211 [0,2,0,0,0,0|1,0,1]=4 304 B9R0.47 CSCCC[C@H](N)C(=O)O C17213 [0,2,0,0,0,0|1,0,0]=3 305 B9R0.47 CSCCC[C@H](N)C(=O)O C21534 [0,2,0,0,0,0|1,0,0]=3 306 B9R0.47 NCCCCC(=O)C(=O)O C03239 [0,2,0,0,0,0|1,0,1]=4 307 B9R0.47 NCCCCC(N)C(=O)O C16440 [0,2,0,0,0,0|1,0,0]=3 308 B9R0.47 NCCCC[C@@H](N)C(=O)O C00739 [0,2,0,0,0,0|1,0,0]=3 309 B9R0.47 NCCCC[C@H](N)C(=O)O C00047 [0,2,0,0,0,0|1,0,0]=3 310 B9R0.47 NCCCC[C@H](N)C(N)=O C01930 [0,2,0,0,0,0|2,0,0]=4 311 B9R0.47 N[C@@H](CCCC=O)C(=O)O C04076 [0,2,0,0,0,0|1,0,0]=3 312 B9R0.47 N[C@@H](CCCNO)C(=O)O C20850 [0,2,0,0,0,0|1,0,0]=3 313 B9R0.11 CC(O)(CC(=O)O)C(=O)O C00815 [0,2,0,0,0,0|1,0,1]=4 314 B9R0.11 C[C@@](O)(CC(=O)O)C(=O)O C02612 [0,2,0,0,0,0|1,0,1]=4 315 B9R0.11 C[C@](O)(CC(=O)O)C(=O)O C02614 [0,2,0,0,0,0|1,0,1]=4 316 B9R0.15 C=CCC(CCC)C(=O)O C16648 [0,2,0,0,0,0|0,0,0]=2 317 B9R0.15 C=C\C=C(/CCC)C(=O)O C16656 [0,2,0,0,0,0|0,0,2]=4 318 B9R0.15 CCCC(CCC)C(=O)O C07185 [0,2,0,0,0,0|0,0,0]=2 319 B9R0.15 CC\C=C(/CCC)C(=O)O C16653 [0,2,0,0,0,0|0,0,1]=3 320 B9R0.15 C\C=C/C(CCC)C(=O)O C16654 [0,2,0,0,0,0|0,0,0]=2 321 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O C06809 [0,2,0,0,0,0|1,0,1]=4 322 B9R0.39 CN[C@H](CC(=O)O)C(=O)O C12269 [0,2,0,0,0,0|1,0,1]=4 323 B7R1.1 O=NN1CCCC1 C19285 [1,0,0,1,0,0|2,0,0]=4 324 B7R1.4 CN1CCCC1=O C11118 [1,0,0,1,0,0|1,0,0]=3 325 B7R1.4 NC1CCOC1=O C02926 [1,0,0,1,0,0|2,0,0]=4 326 B7R1.4 N[C@H]1CCOC1=O C19777 [1,0,0,1,0,0|2,0,0]=4 327 B7R1.18 O=C(O)[C@@H]1CCN1 C08267 [1,0,0,1,0,0|1,0,0]=3 328 B7R1.19 NC1(C(=O)O)CC1 C01234 [1,0,0,1,0,0|1,0,0]=3 329 B9R1.13 O=C(O)CC1CCCS1 C11072 [0,0,0,1,0,1|1,0,0]=3 330 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 C02674 [0,0,0,1,0,1|2,0,0]=4 331 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1O C05147 [0,0,0,1,0,1|2,0,0]=4 332 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O C19706 [0,0,0,1,0,1|2,0,0]=4 333 B9R1.48 O=C1CCCCC(O)O1 C03241 [0,0,0,1,0,1|2,0,0]=4 334 B9R1.37 CC1=C(O)C(=O)C(C)O1 C20717 [0,1,0,1,0,0|1,0,1]=4 335 B9R1.45 C=C1CC1C(N)C(=O)O C08292 [0,1,0,1,0,0|1,0,1]=4 336 B9R1.5 CC1CCCCOC1=O C10976 [0,1,0,1,0,0|0,0,0]=2 337 B9R1.5 N[C@@H]1CCCCNC1=O C05328 [0,1,0,1,0,0|2,0,0]=4 338 B9R1.5 N[C@H]1CCCCNC1=O C02837 [0,1,0,1,0,0|2,0,0]=4 339 B9R1.5 O=C1OCCCCC1O C12314 [0,1,0,1,0,0|1,0,0]=3 340 B9R1.11 [*]SC(=O)[C@@H]1CCCN1 C12470 [0,1,0,1,0,0|1,1,0]=4 341 B9R1.6 NC(=O)[C@@H]1CCCCN1 C19809 [0,1,0,1,0,0|1,0,0]=3 342 B9R1.6 NC(=O)[C@@H]1CNCCN1 C19782 [0,1,0,1,0,0|2,0,0]=4 343 B9R1.6 NC(=O)[C@H]1CNCCN1 C19778 [0,1,0,1,0,0|2,0,0]=4 344 B9R1.6 O=C(O)C1=CCCCC1 C12101 [0,1,0,1,0,0|0,0,1]=3 345 B9R1.6 O=C(O)C1=CCCNC1 C10149 [0,1,0,1,0,0|0,0,2]=4 346 B9R1.6 O=C(O)C1=CCNCC1 C13694 [0,1,0,1,0,0|0,0,2]=4 347 B9R1.6 O=C(O)C1=NCCCC1 C04092 [0,1,0,1,0,0|0,0,1]=3 348 B9R1.6 O=C(O)C1=NCCSC1 C04445 [0,1,0,1,0,0|1,0,1]=4 349 B9R1.6 O=C(O)C1CCCCC1 C09822 [0,1,0,1,0,0|0,0,0]=2 350 B9R1.6 O=C(O)C1CSCCN1 C03901 [0,1,0,1,0,0|1,0,0]=3 351 B9R1.6 O=C(O)[C@@H]1CC=CCN1 C08268 [0,1,0,1,0,0|0,0,2]=4 352 B9R1.6 O=C(O)[C@@H]1CCCC=N1 C00450 [0,1,0,1,0,0|0,0,1]=3 353 B9R1.6 O=C(O)[C@@H]1CCCCN1 C00408 [0,1,0,1,0,0|0,0,0]=2 354 B9R1.6 O=C(O)[C@@H]1CNCCN1 C19783 [0,1,0,1,0,0|1,0,0]=3 355 B9R1.6 O=C(O)[C@H]1CNCCN1 C19780 [0,1,0,1,0,0|1,0,0]=3 356 B9R1.35 N[C@@H]1CC[C@@H](C(=O)O)C1 C13696 [0,1,0,1,0,0|0,0,0]=2 357 B9R1.35 O=C(O)C1=NCC(O)C1 C04282 [0,1,0,1,0,0|1,0,1]=4 358 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)C=N1 C04281 [0,1,0,1,0,0|1,0,1]=4 359 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 C01157 [0,1,0,1,0,0|1,0,0]=3 360 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 C01015 [0,1,0,1,0,0|1,0,0]=3 361 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 C03440 [0,1,0,1,0,0|1,0,0]=3 362 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 C03651 [0,1,0,1,0,0|1,0,0]=3 363 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 C01879 [0,1,0,1,0,0|1,0,1]=4 364 B9R1.35 O=C1CC[C@H](C(=O)O)N1 C02237 [0,1,0,1,0,0|1,0,1]=4 365 B9R1.35 O=C1CN[C@H](C(=O)O)C1 C01877 [0,1,0,1,0,0|1,0,1]=4 366 B9R1.163 NC1(C(=O)O)CCCC1 C03969 [0,1,0,1,0,0|0,0,0]=2 367 B9R1.163 N[C@]1(C(=O)O)CCNC1 C10140 [0,1,0,1,0,0|1,0,0]=3