0 B8R0.2 CC(=O)C(=O)[C@@H](O)CO C11838 [0,0,0,0,0,0|3,0,0]=3 1 B8R0.2 CCC(C)C(=O)C(=O)O C03465 [0,0,0,0,0,0|0,0,0]=0 2 B8R0.2 CCC(C)C(N)C(=O)O C16434 [0,0,0,0,0,0|1,0,1]=2 3 B8R0.2 CC[C@@H](C)C(=O)C(=O)O C06008 [0,0,0,0,0,0|0,0,0]=0 4 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O C06418 [0,0,0,0,0,0|1,0,1]=2 5 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O C21096 [0,0,0,0,0,0|1,0,1]=2 6 B8R0.2 CC[C@H](C)C(=O)C(=O)O C00671 [0,0,0,0,0,0|0,0,0]=0 7 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O C21092 [0,0,0,0,0,0|1,0,1]=2 8 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O C00407 [0,0,0,0,0,0|1,0,1]=2 9 B8R0.2 N[C@H](C(=O)O)[C@H](O)CF C15533 [0,0,0,0,0,0|3,0,1]=4 10 B8R0.2 N[C@H](C(=O)O)[C@H](O)CO C06056 [0,0,0,0,0,0|3,0,1]=4 11 B8R0.2 O=C(O)C(=O)[C@@H](O)CO C21617 [0,0,0,0,0,0|2,0,0]=2 12 B8R0.2 O=C(O)C(=O)[C@H](O)CO C21618 [0,0,0,0,0,0|2,0,0]=2 13 B8R0.2 O=C(O)[C@@H](O)[C@H](O)CO C21649 [0,0,0,0,0,0|2,0,2]=4 14 B8R0.2 O=C(O)[C@H](O)[C@@H](O)CO C01620 [0,0,0,0,0,0|2,0,2]=4 15 B8R0.2 O=C(O)[C@H](O)[C@H](O)CO C21593 [0,0,0,0,0,0|2,0,2]=4 16 B7R0.2 CCC(=O)CC(=O)O C02233 [1,0,0,0,0,0|1,0,2]=4 17 B7R0.2 NCC(O)CC(=O)O C03678 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.5 CCCC(=O)C(=O)O C06255 [1,0,0,0,0,0|0,0,0]=1 19 B7R0.5 CCC[C@@H](N)C(=O)O C01799 [1,0,0,0,0,0|1,0,1]=3 20 B7R0.5 CCC[C@H](N)C(=O)O C01826 [1,0,0,0,0,0|1,0,1]=3 21 B7R0.5 CNC[C@H](N)C(=O)O C08291 [1,0,0,0,0,0|2,0,1]=4 22 B7R0.5 C[Se]CC(=O)C(=O)O C18904 [1,0,0,0,0,0|1,0,0]=2 23 B7R0.5 C[Se]C[C@H](N)C(=O)O C05689 [1,0,0,0,0,0|2,0,1]=4 24 B7R0.5 NC(CCS)C(=O)O C05330 [1,0,0,0,0,0|2,0,1]=4 25 B7R0.5 NCC[C@H](N)C(=O)O C03283 [1,0,0,0,0,0|2,0,1]=4 26 B7R0.5 N[C@@H](CCO)C(=O)O C00263 [1,0,0,0,0,0|2,0,1]=4 27 B7R0.5 N[C@@H](CCS)C(=O)O C00155 [1,0,0,0,0,0|2,0,1]=4 28 B7R0.5 O=CCC(=O)C(=O)O C02150 [1,0,0,0,0,0|1,0,1]=3 29 B7R0.5 [SeH]CC[C@H](N)C(=O)O C05698 [1,0,0,0,0,0|2,0,1]=4 30 B7R0.10 CCC(=O)C(O)CC C02948 [1,0,0,0,0,0|2,0,1]=4 31 B7R0.10 O=C(CO)[C@@H](O)CO C02045 [1,0,0,0,0,0|2,0,1]=4 32 B7R0.10 O=C(CO)[C@H](O)CO C02022 [1,0,0,0,0,0|2,0,1]=4 33 B7R0.10 [*]CC(C)C(=O)S[*] C21392 [1,0,0,0,0,0|3,0,0]=4 34 B7R0.10 [*]SC(=O)[C@@H](C)CC C21129 [1,0,0,0,0,0|2,0,0]=3 35 B7R0.16 CC(C)C(=O)C(=O)O C00141 [1,0,0,0,0,0|0,0,0]=1 36 B7R0.16 CC(C)C(N)C(=O)O C16436 [1,0,0,0,0,0|1,0,1]=3 37 B7R0.16 CC(C)[C@@H](N)C(=O)O C06417 [1,0,0,0,0,0|1,0,1]=3 38 B7R0.16 CC(C)[C@H](N)C(=O)O C00183 [1,0,0,0,0,0|1,0,1]=3 39 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O C12317 [1,0,0,0,0,0|2,0,1]=4 40 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O C00188 [1,0,0,0,0,0|2,0,1]=4 41 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O C00820 [1,0,0,0,0,0|2,0,1]=4 42 B7R0.16 C[C@H](O)[C@H](N)C(=O)O C05519 [1,0,0,0,0,0|2,0,1]=4 43 B7R0.16 O=C(O)C(=O)C(=O)O C00830 [1,0,0,0,0,0|2,0,1]=4 44 B9R0.6 C[C@H](CCN)[C@@H](N)C(=O)O C20277 [0,1,0,0,0,0|1,0,1]=3 45 B9R0.27 [*]SC(=O)[C@@H](N)[C@H](C)CC C21098 [0,1,0,0,0,0|1,1,1]=4 46 B9R0.29 CC[C@H](C)[C@H](NO)C(=O)O C20310 [0,1,0,0,0,0|0,0,2]=3 47 B9R0.32 CC(C)(CO)C(=O)C(=O)O C00966 [0,1,0,0,0,0|1,0,0]=2 48 B9R0.32 CC(C)(CO)[C@@H](O)C(=O)O C00522 [0,1,0,0,0,0|1,0,2]=4 49 B9R0.32 CCC(C)(O)C(=O)C(=O)O C04237 [0,1,0,0,0,0|0,0,0]=1 50 B9R0.32 CCC(C)(O)C(O)C(=O)O C04104 [0,1,0,0,0,0|0,0,2]=3 51 B9R0.32 CC[C@@](C)(O)C(=O)C(=O)O C14463 [0,1,0,0,0,0|0,0,0]=1 52 B9R0.32 CC[C@@](C)(O)[C@@H](O)C(=O)O C06007 [0,1,0,0,0,0|0,0,2]=3 53 B9R0.79 C=C(C(=O)O)C(C)C(=O)O C02295 [0,1,0,0,0,0|2,0,1]=4 54 B9R0.79 C[C@H](C(=O)O)C(=O)C(=O)O C06030 [0,1,0,0,0,0|1,0,1]=3 55 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O C20802 [0,1,0,0,0,0|1,0,1]=3 56 B9R0.79 O=C(O)C(=O)C(O)C(=O)O C03459 [0,1,0,0,0,0|2,0,1]=4 57 B9R0.79 [*]C(=O)C([*])C(=O)C(=O)O C02111 [0,1,0,0,0,0|2,0,1]=4 58 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1O C05147 [0,0,0,1,0,0|2,0,1]=4 59 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O C19706 [0,0,0,1,0,0|2,0,1]=4 60 B9R0.42 CCC(O)CC(=O)C(=O)O C06762 [0,0,0,0,0,1|1,0,0]=2 61 B9R0.42 CNC(=O)NC(=O)C(=O)O C11117 [0,0,0,0,0,1|2,0,1]=4 62 B9R0.42 COC(=O)CC(=O)C(=O)O C03716 [0,0,0,0,0,1|2,0,1]=4 63 B9R0.42 NC[C@H](O)CC(=O)C(=O)O C05941 [0,0,0,0,0,1|2,0,0]=3 64 B9R0.42 O=C(CO)CC(=O)C(=O)O C05406 [0,0,0,0,0,1|2,0,1]=4 65 B9R0.42 O=C(O)C(=O)C[C@@H](O)CO C00684 [0,0,0,0,0,1|2,0,0]=3 66 B9R0.42 O=C(O)C(=O)C[C@H](O)CO C03826 [0,0,0,0,0,1|2,0,0]=3 67 B6R0.1 C=CC(=O)OCC C19238 [2,0,0,0,0,0|2,0,0]=4 68 B6R0.1 CC[C@H](C)\C=N/O C20312 [2,0,0,0,0,0|1,0,0]=3 69 B6R0.1 CC[C@H](C)\C=N\O C19491 [2,0,0,0,0,0|1,0,0]=3 70 B6R0.1 [*]SC(=O)CCC C05745 [2,0,0,0,0,0|2,0,0]=4 71 B6R0.2 CC(=O)CC(C)C C19263 [2,0,0,0,0,0|1,0,1]=4 72 B6R0.2 CC(C)CC(=O)O C08262 [2,0,0,0,0,0|0,0,1]=3 73 B6R0.2 CN(C)CC(=O)O C01026 [2,0,0,0,0,0|1,0,1]=4 74 B6R0.2 C[C@@H](O)CC(=O)O C01089 [2,0,0,0,0,0|1,0,1]=4 75 B6R0.2 C[C@H](O)CC(=O)O C03197 [2,0,0,0,0,0|1,0,1]=4 76 B6R0.2 C[S+](C)CC(=O)O C03392 [2,0,0,0,0,0|1,0,1]=4 77 B6R0.4 CCCCC(=O)O C00803 [2,0,0,0,0,0|0,0,1]=3 78 B6R0.4 CCCCC(N)=O C01842 [2,0,0,0,0,0|1,0,1]=4 79 B6R0.4 CCCOC(N)=O C19514 [2,0,0,0,0,0|2,0,0]=4 80 B6R0.4 CCNCC(=O)O C11735 [2,0,0,0,0,0|1,0,1]=4 81 B6R0.4 CSCCC(=O)O C08276 [2,0,0,0,0,0|1,0,1]=4 82 B6R0.4 NCCCC(=O)O C00334 [2,0,0,0,0,0|1,0,1]=4 83 B6R0.4 O=C(O)CCCO C00989 [2,0,0,0,0,0|1,0,1]=4 84 B6R0.4 O=C(O)CCCO C01991 [2,0,0,0,0,0|1,0,1]=4 85 B6R0.4 O=C(O)CCCS C21736 [2,0,0,0,0,0|1,0,1]=4 86 B6R0.3 CC(C=O)C(=O)O C00349 [2,0,0,0,0,0|1,0,1]=4 87 B6R0.3 CC(CN)C(=O)O C05145 [2,0,0,0,0,0|1,0,0]=3 88 B6R0.3 CC(CO)C(=O)O C01188 [2,0,0,0,0,0|1,0,0]=3 89 B6R0.3 CCC(=N)C(=O)O C20905 [2,0,0,0,0,0|1,0,0]=3 90 B6R0.3 CCC(=O)C(=O)O C00109 [2,0,0,0,0,0|0,0,0]=2 91 B6R0.3 CCC(C)C(=O)O C18319 [2,0,0,0,0,0|0,0,0]=2 92 B6R0.3 CC[C@@H](N)C(=O)O C02261 [2,0,0,0,0,0|1,0,0]=3 93 B6R0.3 CC[C@H](N)C(=O)O C02356 [2,0,0,0,0,0|1,0,0]=3 94 B6R0.3 CC[C@H](O)C(=O)O C05984 [2,0,0,0,0,0|1,0,0]=3 95 B6R0.3 CN[C@@H](C)C(=O)O C02721 [2,0,0,0,0,0|1,0,0]=3 96 B6R0.3 C[C@@H](C=O)C(=O)O C06002 [2,0,0,0,0,0|1,0,1]=4 97 B6R0.3 C[C@@H](CN)C(=O)O C03284 [2,0,0,0,0,0|1,0,0]=3 98 B6R0.3 C[C@@H](CO)C(=O)O C06001 [2,0,0,0,0,0|1,0,0]=3 99 B6R0.3 C[C@H](C=O)C(=O)O C21030 [2,0,0,0,0,0|1,0,1]=4 100 B6R0.3 C[C@H](CN)C(=O)O C01205 [2,0,0,0,0,0|1,0,0]=3 101 B6R0.3 C\C=C(/C)C(=O)O C08279 [2,0,0,0,0,0|0,0,2]=4 102 B6R0.3 C\C=C(/N)C(=O)O C17234 [2,0,0,0,0,0|1,0,1]=4 103 B6R0.3 NC(CO)C(=O)O C00716 [2,0,0,0,0,0|2,0,0]=4 104 B6R0.3 NC(CS)C(=O)O C00736 [2,0,0,0,0,0|2,0,0]=4 105 B6R0.3 NCC(F)C(=O)O C16632 [2,0,0,0,0,0|2,0,0]=4 106 B6R0.3 NCC(N)C(=O)O C06393 [2,0,0,0,0,0|2,0,0]=4 107 B6R0.3 NC[C@H](N)C(=O)O C03401 [2,0,0,0,0,0|2,0,0]=4 108 B6R0.3 N[C@@H](CCl)C(=O)O C02635 [2,0,0,0,0,0|2,0,0]=4 109 B6R0.3 N[C@@H](CO)C(=O)O C00065 [2,0,0,0,0,0|2,0,0]=4 110 B6R0.3 N[C@@H](CS)C(=O)O C00097 [2,0,0,0,0,0|2,0,0]=4 111 B6R0.3 N[C@H](CCl)C(=O)O C02634 [2,0,0,0,0,0|2,0,0]=4 112 B6R0.3 N[C@H](CF)C(=O)O C02638 [2,0,0,0,0,0|2,0,0]=4 113 B6R0.3 N[C@H](CO)C(=O)O C00740 [2,0,0,0,0,0|2,0,0]=4 114 B6R0.3 N[C@H](CS)C(=O)O C00793 [2,0,0,0,0,0|2,0,0]=4 115 B6R0.3 O=C(O)C(=O)CO C00168 [2,0,0,0,0,0|1,0,0]=3 116 B6R0.3 O=C(O)C(=O)CS C00957 [2,0,0,0,0,0|1,0,0]=3 117 B6R0.3 O=C(O)[C@@H](O)CS C05823 [2,0,0,0,0,0|2,0,0]=4 118 B6R0.3 O=C(O)[C@H](O)CO C00258 [2,0,0,0,0,0|2,0,0]=4 119 B6R0.3 [*]CC(=O)C(=O)O C00972 [2,0,0,0,0,0|1,0,0]=3 120 B6R0.3 [*]CC(=O)C(=O)O C17265 [2,0,0,0,0,0|1,0,0]=3 121 B6R0.3 [*]CC(N)C(=O)O C17266 [2,0,0,0,0,0|2,0,0]=4 122 B6R0.3 [*]CC(O)C(=O)O C05102 [2,0,0,0,0,0|2,0,0]=4 123 B6R0.3 [*]C[C@H](N)C(=O)O C01021 [2,0,0,0,0,0|2,0,0]=4 124 B6R0.3 [*][C@H](NC)C(=O)O C03148 [2,0,0,0,0,0|2,0,0]=4 125 B6R0.3 [SeH]C[C@H](N)C(=O)O C05688 [2,0,0,0,0,0|2,0,0]=4 126 B8R0.16 CCN(CC)CC(=O)O C16647 [1,1,0,0,0,0|1,0,1]=4 127 B8R0.23 CC(C)[C@H](N)CC(=O)O C02486 [1,1,0,0,0,0|1,0,1]=4 128 B8R0.8 CCCCC(=O)C(=O)O C00902 [1,1,0,0,0,0|0,0,0]=2 129 B8R0.8 CCCC[C@H](N)C(=O)O C01933 [1,1,0,0,0,0|1,0,1]=4 130 B8R0.8 CSCCC(=O)C(=O)O C01180 [1,1,0,0,0,0|0,0,0]=2 131 B8R0.8 CSCCC(N)C(=O)O C01733 [1,1,0,0,0,0|1,0,1]=4 132 B8R0.8 CSCC[C@@H](N)C(=O)O C00855 [1,1,0,0,0,0|1,0,1]=4 133 B8R0.8 CSCC[C@H](N)C(=O)O C00073 [1,1,0,0,0,0|1,0,1]=4 134 B8R0.8 C[Se]CC[C@H](N)C(=O)O C05335 [1,1,0,0,0,0|1,0,1]=4 135 B8R0.8 C\C=C\CC(=O)C(=O)O C06761 [1,1,0,0,0,0|0,0,1]=3 136 B8R0.8 NCCCC(=O)C(=O)O C01110 [1,1,0,0,0,0|0,0,0]=2 137 B8R0.8 NCCCC(N)C(=O)O C01602 [1,1,0,0,0,0|1,0,1]=4 138 B8R0.8 NCCC[C@@H](N)C(=O)O C00515 [1,1,0,0,0,0|1,0,1]=4 139 B8R0.8 NCCC[C@@H](N)C(=O)O C11320 [1,1,0,0,0,0|1,0,1]=4 140 B8R0.8 NCCC[C@H](N)C(=O)O C00077 [1,1,0,0,0,0|1,0,1]=4 141 B8R0.8 O=CCCC(=O)C(=O)O C00433 [1,1,0,0,0,0|0,0,1]=3 142 B8R0.18 CC(C)[C@H](NO)C(=O)O C20313 [1,1,0,0,0,0|0,0,2]=4 143 B8R0.27 CC(C)(O)C(=O)C(=O)O C04181 [1,1,0,0,0,0|0,0,0]=2 144 B8R0.27 CC(C)(O)C(O)C(=O)O C04039 [1,1,0,0,0,0|0,0,2]=4 145 B8R0.27 CC(C)(O)[C@@H](O)C(=O)O C04272 [1,1,0,0,0,0|0,0,2]=4 146 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O C07418 [1,1,0,0,0,0|1,0,1]=4 147 B10R0.13 CC(C)C(Br)C(=O)NC(N)=O C12829 [0,1,0,0,0,1|2,0,0]=4 148 B10R0.93 C[C@@H](O)[C@H](O)CC(=O)C(=O)O C06159 [0,1,0,0,0,1|1,0,0]=3 149 B10R0.93 C[C@H](O)C(=O)CC(=O)C(=O)O C20781 [0,1,0,0,0,1|1,0,1]=4 150 B10R0.93 C[C@H](O)[C@@H](O)CC(=O)C(=O)O C03827 [0,1,0,0,0,1|1,0,0]=3 151 B10R0.93 C[C@H](O)[C@H](O)CC(=O)C(=O)O C03979 [0,1,0,0,0,1|1,0,0]=3 152 B10R0.118 CC[C@H](C)[C@@H](C(=O)O)N(O)O C20311 [0,2,0,0,0,0|0,0,2]=4 153 B8R1.5 O=C1CCCCC1=O C06105 [1,0,0,1,0,0|1,0,0]=3 154 B8R1.5 O=C1CCCCC1O C01147 [1,0,0,1,0,0|1,0,1]=4 155 B8R1.7 O=C(O)C1=NCCC1 C03564 [1,0,0,1,0,0|1,0,0]=3 156 B8R1.7 O=C(O)C1CCCN1 C16435 [1,0,0,1,0,0|1,0,1]=4 157 B8R1.7 O=C(O)C1CCCS1 C11074 [1,0,0,1,0,0|0,1,1]=4 158 B8R1.7 O=C(O)[C@@H]1CCCN1 C00148 [1,0,0,1,0,0|1,0,1]=4 159 B8R1.7 O=C(O)[C@H]1CCCN1 C00763 [1,0,0,1,0,0|1,0,1]=4 160 B10R1.475 CCC1(C)CC(=O)NC1=O C07505 [0,0,0,1,0,1|1,0,0]=3 161 B10R1.113 CN1CCC=C(C(=O)O)C1 C10128 [0,0,0,1,0,1|2,0,0]=4 162 B10R0.57 N[C@@H](CS)C(=O)NCC(=O)O C01419 [0,0,0,0,0,2|2,0,0]=4