0 B6R0.1 C=CC(=O)NCO C19456 [0,0,0,0,0,0|2,0,2]=4 1 B6R0.1 C=CC(=O)OCC C19238 [0,0,0,0,0,0|1,0,2]=3 2 B6R0.1 [*]OC[C@@H](O)CO C02773 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.1 [*]SC(=O)CCC C05745 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.1 CC(C)CCN C02640 [1,0,0,0,0,0|2,0,1]=4 5 B5R0.1 CC(C)CCO C07328 [1,0,0,0,0,0|2,0,1]=4 6 B5R0.1 CC(O)CCO C20335 [1,0,0,0,0,0|1,0,1]=3 7 B5R0.1 CCCC(=O)O C00246 [1,0,0,0,0,0|1,0,1]=3 8 B5R0.1 CCCC(C)=O C01949 [1,0,0,0,0,0|0,0,3]=4 9 B5R0.1 CNCC(=O)O C00213 [1,0,0,0,0,0|2,0,1]=4 10 B5R0.1 CSCC(=O)O C03173 [1,0,0,0,0,0|2,0,1]=4 11 B5R0.1 NCCC(=O)O C00099 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.1 NCCS(=O)O C00519 [1,0,0,0,0,0|3,0,0]=4 13 B5R0.1 O=C(O)CCO C01013 [1,0,0,0,0,0|2,0,1]=4 14 B5R0.1 P(=O)(O)OCC C18401 [1,0,0,0,0,0|3,0,0]=4 15 B5R0.1 [*]CCC(=O)O C00347 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.1 [*]CCC(=O)O C00638 [1,0,0,0,0,0|2,0,1]=4 17 B5R0.2 C=CCN=C=S C19317 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.2 C=CCSSC C08383 [1,0,0,0,0,0|2,0,0]=3 19 B5R0.2 CCCCCC C11271 [1,0,0,0,0,0|0,0,2]=3 20 B5R0.2 CCCCCO C16834 [1,0,0,0,0,0|1,0,1]=3 21 B5R0.2 CCOCCO C14687 [1,0,0,0,0,0|2,0,1]=4 22 B5R0.2 CSCCCN C03354 [1,0,0,0,0,0|2,0,1]=4 23 B5R0.2 NCCCC=O C00555 [1,0,0,0,0,0|2,0,0]=3 24 B5R0.2 NCCCC=O C02903 [1,0,0,0,0,0|2,0,0]=3 25 B5R0.2 NCCCCN C00134 [1,0,0,0,0,0|2,0,1]=4 26 B5R0.2 NCCCCN C02896 [1,0,0,0,0,0|2,0,1]=4 27 B5R0.2 O=CCCC=O C16835 [1,0,0,0,0,0|2,0,1]=4 28 B5R0.3 C=CC(=O)OC C19443 [1,0,0,0,0,0|1,0,2]=4 29 B5R0.3 CCC(C)C#N C21525 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.3 CCC(C)C=O C02223 [1,0,0,0,0,0|2,0,0]=3 31 B5R0.3 NC[C@H](O)CO C06057 [1,0,0,0,0,0|2,0,1]=4 32 B5R0.3 O=CC(O)CO C02154 [1,0,0,0,0,0|2,0,0]=3 33 B5R0.3 O=C[C@@H](O)CO C02426 [1,0,0,0,0,0|2,0,0]=3 34 B5R0.3 O=C[C@H](O)CO C00577 [1,0,0,0,0,0|2,0,0]=3 35 B5R0.3 OC(CCl)CCl C14399 [1,0,0,0,0,0|2,0,1]=4 36 B5R0.3 OCC(O)CCl C18676 [1,0,0,0,0,0|2,0,1]=4 37 B5R0.3 OCC(O)CO C00116 [1,0,0,0,0,0|2,0,1]=4 38 B7R0.5 CCCC(=O)C(=O)O C06255 [0,1,0,0,0,0|1,0,2]=4 39 B7R0.5 CCC[C@@H](N)C(=O)O C01799 [0,1,0,0,0,0|2,0,0]=3 40 B7R0.5 CCC[C@H](N)C(=O)O C01826 [0,1,0,0,0,0|2,0,0]=3 41 B7R0.5 CNC[C@H](N)C(=O)O C08291 [0,1,0,0,0,0|3,0,0]=4 42 B7R0.5 C[Se]C[C@H](N)C(=O)O C05689 [0,1,0,0,0,0|3,0,0]=4 43 B7R0.5 NC(CCS)C(=O)O C05330 [0,1,0,0,0,0|3,0,0]=4 44 B7R0.5 NCC[C@H](N)C(=O)O C03283 [0,1,0,0,0,0|3,0,0]=4 45 B7R0.5 N[C@@H](CCO)C(=O)O C00263 [0,1,0,0,0,0|3,0,0]=4 46 B7R0.5 N[C@@H](CCS)C(=O)O C00155 [0,1,0,0,0,0|3,0,0]=4 47 B7R0.5 [SeH]CC[C@H](N)C(=O)O C05698 [0,1,0,0,0,0|3,0,0]=4 48 B7R0.10 CCC(=O)C(O)CC C02948 [0,1,0,0,0,0|0,0,3]=4 49 B7R0.10 OC[C@@H](O)[C@H](O)CO C16884 [0,1,0,0,0,0|2,0,1]=4 50 B7R0.10 OC[C@H](O)[C@H](O)CO C00503 [0,1,0,0,0,0|2,0,1]=4 51 B7R0.10 O[C@@H](CS)[C@@H](O)CS C00265 [0,1,0,0,0,0|2,0,1]=4 52 B7R0.10 O[C@H](CS)[C@@H](O)CS C00950 [0,1,0,0,0,0|2,0,1]=4 53 B7R1.3 NC1CCCCC1 C00571 [0,0,0,1,0,0|1,0,2]=4 54 B7R1.3 O=C1C=CCCC1 C02395 [0,0,0,1,0,0|0,0,2]=3 55 B7R1.3 OC1CCCCC1 C00854 [0,0,0,1,0,0|0,0,2]=3 56 B7R1.4 C=C1CCOC1=O C20578 [0,0,0,1,0,0|1,0,2]=4 57 B7R1.4 CN1CCCC1=O C11118 [0,0,0,1,0,0|3,0,0]=4 58 B7R1.4 NC1CCOC1=O C02926 [0,0,0,1,0,0|3,0,0]=4 59 B7R1.4 N[C@H]1CCOC1=O C19777 [0,0,0,1,0,0|3,0,0]=4 60 B4R0.1 C(=O)C(C)O C05999 [2,0,0,0,0,0|1,0,0]=3 61 B4R0.1 C=CC(=C)C C16521 [2,0,0,0,0,0|1,0,1]=4 62 B4R0.1 C=CC(=O)O C00511 [2,0,0,0,0,0|1,0,1]=4 63 B4R0.1 C=CC(=O)O C19501 [2,0,0,0,0,0|1,0,1]=4 64 B4R0.1 C=CC(C)=O C20701 [2,0,0,0,0,0|0,0,2]=4 65 B4R0.1 CC(O)CN C05771 [2,0,0,0,0,0|1,0,1]=4 66 B4R0.1 CC(O)CO C00583 [2,0,0,0,0,0|1,0,1]=4 67 B4R0.1 CCC(=O)O C00163 [2,0,0,0,0,0|1,0,1]=4 68 B4R0.1 CCC(C)N C18706 [2,0,0,0,0,0|1,0,1]=4 69 B4R0.1 C[C@@H](O)C=O C00937 [2,0,0,0,0,0|1,0,0]=3 70 B4R0.1 C[C@@H](O)CN C03194 [2,0,0,0,0,0|1,0,1]=4 71 B4R0.1 C[C@@H](O)CO C02912 [2,0,0,0,0,0|1,0,1]=4 72 B4R0.1 C[C@H](O)C=O C00424 [2,0,0,0,0,0|1,0,0]=3 73 B4R0.1 C[C@H](O)CO C02917 [2,0,0,0,0,0|1,0,1]=4 74 B4R0.1 OC(Cl)CCl C20305 [2,0,0,0,0,0|2,0,0]=4 75 B4R0.1 [*]C(O)C=O C01370 [2,0,0,0,0,0|2,0,0]=4 76 B4R0.1 [*]C(O)C=O C06461 [2,0,0,0,0,0|2,0,0]=4 77 B4R0.1 [*]C(O)CO C00717 [2,0,0,0,0,0|2,0,0]=4 78 B4R0.1 [*]CC([*])O C00980 [2,0,0,0,0,0|2,0,0]=4 79 B4R0.1 [*][C@@H](O)CO C01506 [2,0,0,0,0,0|2,0,0]=4 80 B4R0.2 C#CCCO C06146 [2,0,0,0,0,0|0,0,2]=4 81 B4R0.2 C=CCCN C12244 [2,0,0,0,0,0|1,0,0]=3 82 B4R0.2 CCCC=O C01412 [2,0,0,0,0,0|1,0,0]=3 83 B4R0.2 CCCCO C06142 [2,0,0,0,0,0|0,0,0]=2 84 B4R0.2 CCOCC C13240 [2,0,0,0,0,0|1,0,1]=4 85 B4R0.2 CCSCC C02272 [2,0,0,0,0,0|1,0,1]=4 86 B4R0.2 NCCC=O C05665 [2,0,0,0,0,0|2,0,0]=4 87 B4R0.2 NCCCN C00986 [2,0,0,0,0,0|2,0,0]=4 88 B4R0.2 O=CCCO C00969 [2,0,0,0,0,0|1,0,1]=4 89 B4R0.2 OCCCO C02457 [2,0,0,0,0,0|1,0,0]=3 90 B4R0.2 [*]CCC=O C00609 [2,0,0,0,0,0|2,0,0]=4 91 B6R0.2 CC(C)CC(=O)O C08262 [1,1,0,0,0,0|1,0,1]=4 92 B6R0.2 C[C@@H](O)CC(=O)O C01089 [1,1,0,0,0,0|1,0,1]=4 93 B6R0.2 C[C@H](O)CC(=O)O C03197 [1,1,0,0,0,0|1,0,1]=4 94 B6R0.3 CCC(C)C(=O)O C18319 [1,1,0,0,0,0|1,0,1]=4 95 B6R0.3 CC[C@@H](N)C(=O)O C02261 [1,1,0,0,0,0|1,0,1]=4 96 B6R0.3 CC[C@H](N)C(=O)O C02356 [1,1,0,0,0,0|1,0,1]=4 97 B6R0.3 CC[C@H](O)C(=O)O C05984 [1,1,0,0,0,0|1,0,1]=4 98 B6R0.4 CCCCC(=O)O C00803 [1,1,0,0,0,0|1,0,1]=4 99 B6R0.4 CCNCC(=O)O C11735 [1,1,0,0,0,0|1,0,1]=4 100 B6R0.4 CSCCC(=O)O C08276 [1,1,0,0,0,0|1,0,1]=4 101 B6R0.4 NCCCC(=O)O C00334 [1,1,0,0,0,0|1,0,1]=4 102 B6R0.4 O=C(O)CCCO C00989 [1,1,0,0,0,0|1,0,1]=4 103 B6R0.4 O=C(O)CCCO C01991 [1,1,0,0,0,0|1,0,1]=4 104 B6R0.4 O=C(O)CCCS C21736 [1,1,0,0,0,0|1,0,1]=4 105 B6R0.6 C=CCSCC=C C08370 [1,1,0,0,0,0|0,0,2]=4 106 B6R0.6 CCCCCCN C08306 [1,1,0,0,0,0|0,0,2]=4 107 B6R0.6 CCCCOC=O C21713 [1,1,0,0,0,0|1,0,0]=3 108 B6R0.6 CCC\C=C\C=O C08497 [1,1,0,0,0,0|0,0,1]=3 109 B6R0.6 CC\C=C/CC=O C16310 [1,1,0,0,0,0|1,0,1]=4 110 B6R0.6 CNCCCC=O C10974 [1,1,0,0,0,0|1,0,0]=3 111 B6R0.6 CNCCCCN C02723 [1,1,0,0,0,0|1,0,1]=4 112 B6R0.6 NCCCCC=O C12455 [1,1,0,0,0,0|1,0,0]=3 113 B6R0.6 NCCCCCN C01672 [1,1,0,0,0,0|1,0,1]=4 114 B6R0.6 O=CCCCC=O C12518 [1,1,0,0,0,0|1,0,1]=4 115 B6R0.8 CC[C@@](C)(O)C#N C18796 [1,1,0,0,0,0|1,0,1]=4 116 B6R0.9 C\C=C(/CC)CO C02893 [1,1,0,0,0,0|0,0,2]=4 117 B8R0.2 CC(=O)[C@@H](O)[C@H](O)CO C06257 [0,2,0,0,0,0|1,0,1]=4 118 B8R0.2 CCC(C)C(N)C(=O)O C16434 [0,2,0,0,0,0|2,0,0]=4 119 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O C06418 [0,2,0,0,0,0|2,0,0]=4 120 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O C21096 [0,2,0,0,0,0|2,0,0]=4 121 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O C21092 [0,2,0,0,0,0|2,0,0]=4 122 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O C00407 [0,2,0,0,0,0|2,0,0]=4 123 B8R0.2 O=C(O)[C@@H](O)[C@H](O)CO C21649 [0,2,0,0,0,0|2,0,0]=4 124 B8R0.2 O=C(O)[C@H](O)[C@@H](O)CO C01620 [0,2,0,0,0,0|2,0,0]=4 125 B8R0.2 O=C(O)[C@H](O)[C@H](O)CO C21593 [0,2,0,0,0,0|2,0,0]=4 126 B8R0.23 CC(C)CC(N)C(=O)O C16439 [0,2,0,0,0,0|2,0,0]=4 127 B8R0.23 CC(C)C[C@@H](N)C(=O)O C01570 [0,2,0,0,0,0|2,0,0]=4 128 B8R0.23 CC(C)C[C@@H](O)C(=O)O C03264 [0,2,0,0,0,0|1,0,0]=3 129 B8R0.23 CC(C)C[C@H](N)C(=O)O C00123 [0,2,0,0,0,0|2,0,0]=4 130 B8R0.23 C[C@H](N)C[C@@H](N)C(=O)O C03943 [0,2,0,0,0,0|2,0,0]=4 131 B8R0.6 C=CC(=O)OCCCC C10921 [0,2,0,0,0,0|0,0,2]=4 132 B8R0.6 C=CC(O)CCCCC C14272 [0,2,0,0,0,0|0,0,0]=2 133 B8R0.6 CCCCCC(O)CC C17144 [0,2,0,0,0,0|0,0,2]=4 134 B8R0.6 OCCCCC(O)CO C20334 [0,2,0,0,0,0|1,0,1]=4 135 B8R0.8 CCCC[C@H](N)C(=O)O C01933 [0,2,0,0,0,0|2,0,0]=4 136 B8R0.8 CSCCC(N)C(=O)O C01733 [0,2,0,0,0,0|2,0,0]=4 137 B8R0.8 CSCC[C@@H](N)C(=O)O C00855 [0,2,0,0,0,0|2,0,0]=4 138 B8R0.8 CSCC[C@H](N)C(=O)O C00073 [0,2,0,0,0,0|2,0,0]=4 139 B8R0.8 C[Se]CC[C@H](N)C(=O)O C05335 [0,2,0,0,0,0|2,0,0]=4 140 B8R0.8 NCCCC(N)C(=O)O C01602 [0,2,0,0,0,0|2,0,0]=4 141 B8R0.8 NCCC[C@@H](N)C(=O)O C00515 [0,2,0,0,0,0|2,0,0]=4 142 B8R0.8 NCCC[C@@H](N)C(=O)O C11320 [0,2,0,0,0,0|2,0,0]=4 143 B8R0.8 NCCC[C@H](N)C(=O)O C00077 [0,2,0,0,0,0|2,0,0]=4 144 B8R0.9 C=CC(N)CCC(=O)O C07500 [0,2,0,0,0,0|1,0,1]=4 145 B8R0.11 CCCCC(CC)CO C02498 [0,2,0,0,0,0|0,0,2]=4 146 B6R1.2 C[C@@H]1CCCN1 C20809 [1,0,0,1,0,0|1,0,1]=4 147 B6R1.2 C[N+]1=CCCC1 C06178 [1,0,0,1,0,0|2,0,0]=4 148 B6R1.2 O=C1CCCO1 C01770 [1,0,0,1,0,0|1,0,1]=4 149 B6R1.2 OC1CCCC1 C02020 [1,0,0,1,0,0|0,0,1]=3 150 B6R1.5 CC1CC(=O)O1 C19201 [1,0,0,1,0,0|1,0,1]=4 151 B6R1.11 O=C(O)C1CC1 C16267 [1,0,0,1,0,0|1,0,1]=4 152 B6R1.1 C1=CCN=CC1 C16933 [1,0,0,1,0,0|1,0,1]=4 153 B6R1.1 C1=NCCCC1 C06181 [1,0,0,1,0,0|1,0,0]=3 154 B6R1.1 C1CCCCC1 C11249 [1,0,0,1,0,0|0,0,2]=4 155 B6R1.1 C1CCNCC1 C01746 [1,0,0,1,0,0|1,0,1]=4 156 B6R1.7 C=C[C@]1(C)CO1 C21373 [1,0,0,1,0,0|2,0,0]=4 157 B8R1.1 [C@H]1(C=C)CNC(=S)O1 C16817 [0,1,0,1,0,0|1,0,1]=4 158 B8R1.4 O=C1CCCC(O)C1 C03228 [0,1,0,1,0,0|0,0,1]=3 159 B8R1.2 C=CC1CC=CCC1 C19310 [0,1,0,1,0,0|1,0,1]=4 160 B8R1.5 O=C1CCCCC1O C01147 [0,1,0,1,0,0|0,0,1]=3 161 B8R1.5 O[C@@H]1C=CC=C[C@H]1O C04221 [0,1,0,1,0,0|0,0,2]=4 162 B8R1.5 O[C@@H]1CCCC[C@H]1O C03739 [0,1,0,1,0,0|0,0,2]=4 163 B8R1.5 O[C@H]1C=CC=C[C@H]1O C04091 [0,1,0,1,0,0|0,0,2]=4 164 B8R1.5 O[C@H]1CCCC[C@H]1O C12313 [0,1,0,1,0,0|0,0,2]=4 165 B8R1.50 C=C1C(=O)OC[C@H]1O C21187 [0,1,0,1,0,0|1,0,1]=4 166 B8R1.7 NC(=O)[C@@H]1CCCN1 C19781 [0,1,0,1,0,0|2,0,0]=4 167 B8R1.7 O=C(O)C1CCCN1 C16435 [0,1,0,1,0,0|2,0,0]=4 168 B8R1.7 O=C(O)C1CCCS1 C11074 [0,1,0,1,0,0|1,1,0]=4 169 B8R1.7 O=C(O)[C@@H]1CCCN1 C00148 [0,1,0,1,0,0|2,0,0]=4 170 B8R1.7 O=C(O)[C@H]1CCCN1 C00763 [0,1,0,1,0,0|2,0,0]=4 171 B8R1.11 C=CN1CCCC1=O C19548 [0,1,0,1,0,0|0,0,2]=4 172 B8R2.25 C1=CC2OC2C=C1 C01782 [0,0,0,2,0,0|0,0,2]=4