0 B7R1.4 C=C1CCOC1=O C20578 [0,0,0,0,0,0|2,0,1]=3 1 B7R1.4 CN1CCCC1=O C11118 [0,0,0,0,0,0|2,0,0]=2 2 B7R1.4 NC1CCOC1=O C02926 [0,0,0,0,0,0|3,0,0]=3 3 B7R1.4 NC1CONC1=O C06682 [0,0,0,0,0,0|4,0,0]=4 4 B7R1.4 N[C@H]1CCOC1=O C19777 [0,0,0,0,0,0|3,0,0]=3 5 B7R1.4 [C@@H]1(N)CONC1=O C08057 [0,0,0,0,0,0|4,0,0]=4 6 B6R1.2 CC1=NCCC1 C20808 [1,0,0,0,0,0|1,0,2]=4 7 B6R1.2 C[C@@H]1CCCN1 C20809 [1,0,0,0,0,0|1,0,1]=3 8 B6R1.2 C[N+]1=CCCC1 C06178 [1,0,0,0,0,0|2,0,0]=3 9 B6R1.2 O=C1C=CCO1 C17601 [1,0,0,0,0,0|1,0,2]=4 10 B6R1.2 O=C1CC=CO1 C17602 [1,0,0,0,0,0|2,0,1]=4 11 B6R1.2 O=C1CCCC1 C00557 [1,0,0,0,0,0|1,0,0]=2 12 B6R1.2 O=C1CCCO1 C01770 [1,0,0,0,0,0|2,0,0]=3 13 B6R1.2 O=C1CNC=N1 C06195 [1,0,0,0,0,0|2,0,1]=4 14 B6R1.2 O=C1NCCO1 C06695 [1,0,0,0,0,0|2,0,1]=4 15 B6R1.2 O=C1OCCO1 C20363 [1,0,0,0,0,0|2,0,1]=4 16 B6R1.2 OC1CCCC1 C02020 [1,0,0,0,0,0|1,0,2]=4 17 B8R1.11 C=CN1CCCC1=O C19548 [0,1,0,0,0,0|2,0,1]=4 18 B8R1.50 C=C1C(=O)OC[C@H]1O C21187 [0,1,0,0,0,0|2,0,1]=4 19 B8R1.50 OC1OC[C@@H](O)[C@@H]1O C06463 [0,1,0,0,0,0|1,0,2]=4 20 B8R1.50 OC1OC[C@@H](O)[C@H]1O C01796 [0,1,0,0,0,0|1,0,2]=4 21 B6R0.1 C=CC(=O)NCO C19456 [0,0,1,0,0,0|1,0,2]=4 22 B6R0.1 C=CC(=O)OCC C19238 [0,0,1,0,0,0|2,0,1]=4 23 B6R0.1 COCC(=O)OC C14601 [0,0,1,0,0,0|3,0,0]=4 24 B6R0.1 C\C=N\N(C)C=O C08305 [0,0,1,0,0,0|2,0,1]=4 25 B6R0.1 [*]CCC(=O)S[*] C00173 [0,0,1,0,0,0|3,0,0]=4 26 B6R0.1 [*]CCC(=O)S[*] C20683 [0,0,1,0,0,0|3,0,0]=4 27 B6R0.1 [*]OCC(=O)CO C02446 [0,0,1,0,0,0|3,0,0]=4 28 B6R0.1 [*]SC(=O)CCC C05745 [0,0,1,0,0,0|3,0,0]=4 29 B6R0.3 C=C(C)C(=O)OC C14527 [0,0,1,0,0,0|2,0,1]=4 30 B6R0.3 C=C(C)C(=O)OC C19504 [0,0,1,0,0,0|2,0,1]=4 31 B6R0.3 CC(=O)\C(C)=N\O C07509 [0,0,1,0,0,0|2,0,1]=4 32 B6R0.3 CC(C=O)C(=O)O C00349 [0,0,1,0,0,0|3,0,0]=4 33 B6R0.3 CC(CN)C(=O)O C05145 [0,0,1,0,0,0|3,0,0]=4 34 B6R0.3 CC(CO)C(=O)O C01188 [0,0,1,0,0,0|3,0,0]=4 35 B6R0.3 CCC(=N)C(=O)O C20905 [0,0,1,0,0,0|2,0,1]=4 36 B6R0.3 CCC(=O)C(=O)O C00109 [0,0,1,0,0,0|1,0,1]=3 37 B6R0.3 CCC(C)C(=O)O C18319 [0,0,1,0,0,0|2,0,0]=3 38 B6R0.3 CC[C@@H](N)C(=O)O C02261 [0,0,1,0,0,0|3,0,0]=4 39 B6R0.3 CC[C@H](N)C(=O)O C02356 [0,0,1,0,0,0|3,0,0]=4 40 B6R0.3 CC[C@H](O)C(=O)O C05984 [0,0,1,0,0,0|3,0,0]=4 41 B6R0.3 CN[C@@H](C)C(=O)O C02721 [0,0,1,0,0,0|2,0,0]=3 42 B6R0.3 C[C@@H](C=O)C(=O)O C06002 [0,0,1,0,0,0|3,0,0]=4 43 B6R0.3 C[C@@H](CN)C(=O)O C03284 [0,0,1,0,0,0|3,0,0]=4 44 B6R0.3 C[C@@H](CO)C(=O)O C06001 [0,0,1,0,0,0|3,0,0]=4 45 B6R0.3 C[C@H](C=O)C(=O)O C21030 [0,0,1,0,0,0|3,0,0]=4 46 B6R0.3 C[C@H](CN)C(=O)O C01205 [0,0,1,0,0,0|3,0,0]=4 47 B6R0.3 C\C=C(/C)C(=O)O C08279 [0,0,1,0,0,0|2,0,1]=4 48 B6R0.3 O=C(O)C(=O)CO C00168 [0,0,1,0,0,0|2,0,1]=4 49 B6R0.3 O=C(O)C(=O)CS C00957 [0,0,1,0,0,0|2,0,1]=4 50 B6R0.3 [*]C(O)C(=O)CO C02319 [0,0,1,0,0,0|2,0,0]=3 51 B6R0.3 [*]CC(=O)C(=O)O C00972 [0,0,1,0,0,0|2,0,1]=4 52 B6R0.3 [*]CC(=O)C(=O)O C17265 [0,0,1,0,0,0|2,0,1]=4 53 B6R0.3 [*]NC(=O)[C@H](C)N C03803 [0,0,1,0,0,0|3,0,0]=4 54 B6R0.3 [*][C@H](NC)C(=O)O C03148 [0,0,1,0,0,0|3,0,0]=4 55 B6R0.6 CCCCCCN C08306 [0,0,1,0,0,0|2,0,1]=4 56 B6R0.6 CCCCOC=O C21713 [0,0,1,0,0,0|2,0,0]=3 57 B6R0.6 CCC\C=C\C=O C08497 [0,0,1,0,0,0|1,0,2]=4 58 B6R0.6 CC\C=C/CC=O C16310 [0,0,1,0,0,0|1,0,1]=3 59 B6R0.6 CNCCCC=O C10974 [0,0,1,0,0,0|2,0,0]=3 60 B6R0.6 NCCCCC=O C12455 [0,0,1,0,0,0|2,0,0]=3 61 B6R0.6 O=CCCCC=O C12518 [0,0,1,0,0,0|2,0,1]=4 62 B8R1.4 C[C@H]1CC=CC(=O)O1 C08502 [0,0,0,0,0,1|1,0,2]=4 63 B8R1.4 O=C1CCCC(=O)C1 C01066 [0,0,0,0,0,1|2,0,1]=4 64 B8R1.4 O=C1CCCC(=O)N1 C07275 [0,0,0,0,0,1|2,0,1]=4 65 B8R1.4 O=C1CCCC(O)C1 C03228 [0,0,0,0,0,1|2,0,0]=3 66 B8R1.4 O=C1CCNC(=O)N1 C00429 [0,0,0,0,0,1|2,0,1]=4 67 B8R1.5 O=C1CCCCC1=O C06105 [0,0,0,0,0,1|2,0,1]=4 68 B8R1.5 O=C1CCCCC1O C01147 [0,0,0,0,0,1|2,0,0]=3 69 B5R0.1 CC(=O)NCN C02297 [1,0,1,0,0,0|2,0,0]=4 70 B5R0.1 CC(C)=CCO C01390 [1,0,1,0,0,0|1,0,1]=4 71 B5R0.1 CC(C)CCO C07328 [1,0,1,0,0,0|1,0,1]=4 72 B5R0.1 CC(O)CCO C20335 [1,0,1,0,0,0|0,0,2]=4 73 B5R0.1 CCCC(=O)O C00246 [1,0,1,0,0,0|2,0,0]=4 74 B5R0.1 CCCC(C)=O C01949 [1,0,1,0,0,0|1,0,0]=3 75 B5R0.1 CCNC(C)=O C21404 [1,0,1,0,0,0|1,0,1]=4 76 B5R0.1 CCOC(C)=O C00849 [1,0,1,0,0,0|0,0,1]=3 77 B5R0.1 CCOC(N)=O C01537 [1,0,1,0,0,0|1,0,1]=4 78 B5R0.1 CNCC(=O)O C00213 [1,0,1,0,0,0|2,0,0]=4 79 B5R0.1 CSCC(=O)O C03173 [1,0,1,0,0,0|1,1,0]=4 80 B5R0.1 NC(=O)NCO C06384 [1,0,1,0,0,0|2,0,0]=4 81 B5R0.1 NCCC(=O)O C00099 [1,0,1,0,0,0|2,0,0]=4 82 B5R0.1 NCCC(N)=O C19779 [1,0,1,0,0,0|2,0,0]=4 83 B5R0.1 O=C(O)CCO C01013 [1,0,1,0,0,0|1,0,0]=3 84 B5R0.1 P(=O)(O)OCC C18401 [1,0,1,0,0,0|2,0,0]=4 85 B5R0.1 [*]C(=O)OCC C04202 [1,0,1,0,0,0|1,0,1]=4 86 B5R0.1 [*]CCC(=O)O C00347 [1,0,1,0,0,0|2,0,0]=4 87 B5R0.1 [*]CCC(=O)O C00638 [1,0,1,0,0,0|2,0,0]=4 88 B5R0.2 CCCCCC C11271 [1,0,1,0,0,0|1,0,1]=4 89 B5R0.2 CCCCCO C16834 [1,0,1,0,0,0|0,0,1]=3 90 B5R0.2 CCOCCO C14687 [1,0,1,0,0,0|0,0,1]=3 91 B5R0.2 NCCCC=O C00555 [1,0,1,0,0,0|1,0,0]=3 92 B5R0.2 NCCCC=O C02903 [1,0,1,0,0,0|1,0,0]=3 93 B5R0.2 O=CCCC=O C16835 [1,0,1,0,0,0|1,0,1]=4 94 B5R0.3 CCC(C)C#N C21525 [1,0,1,0,0,0|1,0,1]=4 95 B5R0.3 CCC(C)C=O C02223 [1,0,1,0,0,0|0,0,0]=2 96 B5R0.3 CCN(C)N=O C19281 [1,0,1,0,0,0|2,0,0]=4 97 B5R0.3 CN(C=O)CO C11488 [1,0,1,0,0,0|2,0,0]=4 98 B5R0.3 CNC(=O)NC C16364 [1,0,1,0,0,0|2,0,0]=4 99 B5R0.3 O=C(CO)CO C00184 [1,0,1,0,0,0|1,0,0]=3 100 B5R0.3 O=CC(O)CO C02154 [1,0,1,0,0,0|2,0,0]=4 101 B5R0.3 O=C[C@@H](O)CO C02426 [1,0,1,0,0,0|2,0,0]=4 102 B5R0.3 O=C[C@H](O)CO C00577 [1,0,1,0,0,0|2,0,0]=4 103 B5R0.5 CC(=O)C(=O)O C00022 [1,0,1,0,0,0|1,0,1]=4 104 B5R0.5 CC(=O)C(C)=O C00741 [1,0,1,0,0,0|0,0,2]=4 105 B5R0.5 CC(=O)C(C)O C00466 [1,0,1,0,0,0|0,0,0]=2 106 B5R0.5 CC(=O)N(C)C C20339 [1,0,1,0,0,0|1,0,0]=3 107 B5R0.5 CC(=O)[C@@H](C)O C00810 [1,0,1,0,0,0|0,0,0]=2 108 B5R0.5 CC(=O)[C@H](C)O C01769 [1,0,1,0,0,0|0,0,0]=2 109 B5R0.5 CC(C)C(=O)O C02632 [1,0,1,0,0,0|1,0,0]=3 110 B5R0.5 CC(C)[N+](=O)[O-] C02116 [1,0,1,0,0,0|2,0,0]=4 111 B5R0.5 CC(N)C(=O)O C01401 [1,0,1,0,0,0|2,0,0]=4 112 B5R0.5 CC(O)C(=O)O C01432 [1,0,1,0,0,0|1,0,0]=3 113 B5R0.5 CN(C)C(=O)Cl C19175 [1,0,1,0,0,0|2,0,0]=4 114 B5R0.5 C[C@@H](N)C(=O)O C00133 [1,0,1,0,0,0|2,0,0]=4 115 B5R0.5 C[C@@H](O)C(=O)O C00256 [1,0,1,0,0,0|1,0,0]=3 116 B5R0.5 C[C@@H](O)[C@@H](C)O C03044 [1,0,1,0,0,0|0,0,2]=4 117 B5R0.5 C[C@H](Cl)C(=O)O C20608 [1,0,1,0,0,0|2,0,0]=4 118 B5R0.5 C[C@H](N)C(=O)O C00041 [1,0,1,0,0,0|2,0,0]=4 119 B5R0.5 C[C@H](O)C(=O)O C00186 [1,0,1,0,0,0|1,0,0]=3 120 B5R0.5 C[C@H](O)[C@@H](C)O C20657 [1,0,1,0,0,0|0,0,2]=4 121 B5R0.5 C[C@H](O)[C@H](C)O C03046 [1,0,1,0,0,0|0,0,2]=4 122 B5R0.5 [*]C(=O)C([*])O C01398 [1,0,1,0,0,0|2,0,0]=4 123 B5R0.5 [*]C(C)C(=O)O C06389 [1,0,1,0,0,0|2,0,0]=4 124 B5R0.5 [*]C(O)C(=O)O C02929 [1,0,1,0,0,0|2,0,0]=4 125 B5R0.5 [*][C@@H](O)C(=O)O C02489 [1,0,1,0,0,0|2,0,0]=4 126 B5R0.5 [*][C@H](O)C(=O)O C15565 [1,0,1,0,0,0|2,0,0]=4 127 B5R1.1 C1=NCCC1 C15668 [2,0,0,0,0,0|2,0,0]=4 128 B7R0.2 CCC(=O)CC(=O)O C02233 [0,1,1,0,0,0|0,0,1]=3 129 B7R0.2 [*]SC(=O)C[C@@H](C)O C04618 [0,1,1,0,0,0|2,0,0]=4 130 B7R0.2 [*]SC(=O)C[C@@H]([*])O C01271 [0,1,1,0,0,0|2,0,0]=4 131 B7R0.5 CCC[C@@H](N)C(=O)O C01799 [0,1,1,0,0,0|2,0,0]=4 132 B7R0.5 CCC[C@H](N)C(=O)O C01826 [0,1,1,0,0,0|2,0,0]=4 133 B7R0.10 CCC(=O)C(O)CC C02948 [0,1,1,0,0,0|1,0,0]=3 134 B7R0.10 CSC(=O)[C@H](O)CO C03804 [0,1,1,0,0,0|1,0,0]=3 135 B7R0.10 O=C(CO)[C@@H](O)CO C02045 [0,1,1,0,0,0|1,0,0]=3 136 B7R0.10 O=C(CO)[C@H](O)CO C02022 [0,1,1,0,0,0|1,0,0]=3 137 B7R0.13 CCC(C)(N)C(=O)O C03571 [0,1,1,0,0,0|2,0,0]=4 138 B7R0.16 CC(C)C(=O)C(=O)O C00141 [0,1,1,0,0,0|1,0,1]=4 139 B7R0.1 CCCCCCC=O C14390 [0,1,1,0,0,0|1,0,0]=3 140 B7R0.1 CCCCOCCO C19355 [0,1,1,0,0,0|1,0,1]=4 141 B7R0.4 CC(=O)NCCC=O C18170 [0,1,1,0,0,0|1,0,1]=4 142 B7R0.4 CC(C)CCOC=O C12293 [0,1,1,0,0,0|2,0,0]=4 143 B7R0.4 CCCCCC(=O)O C01585 [0,1,1,0,0,0|1,0,0]=3 144 B7R0.4 CCCCCC(C)=O C08380 [0,1,1,0,0,0|1,0,0]=3 145 B7R0.4 CCCCOC(C)=O C12304 [0,1,1,0,0,0|2,0,0]=4 146 B7R0.4 CNCCCC(=O)O C15987 [0,1,1,0,0,0|2,0,0]=4 147 B7R0.4 NCCCCC(=O)O C00431 [0,1,1,0,0,0|2,0,0]=4 148 B7R0.4 NCCCCC(N)=O C00990 [0,1,1,0,0,0|2,0,0]=4 149 B7R0.4 O=C(O)CCCCO C02804 [0,1,1,0,0,0|2,0,0]=4 150 B7R0.4 [*]CCCCC(=O)[O-] C03129 [0,1,1,0,0,0|2,0,0]=4 151 B7R1.1 O=NN1CCCC1 C19285 [1,1,0,0,0,0|2,0,0]=4 152 B7R1.1 O=NN1CCSC1 C11119 [1,1,0,0,0,0|1,1,0]=4 153 B7R1.2 O=C1CCC(=O)N1 C07273 [1,1,0,0,0,0|2,0,0]=4 154 B7R1.2 O=C1CCC(=O)O1 C19524 [1,1,0,0,0,0|2,0,0]=4 155 B7R1.15 [*][C@@H]1OC(=O)[C@@H]1[*] C21657 [0,1,0,0,1,0|2,0,0]=4 156 B9R1.22 OC[C@H]1OC(O)C[C@@H]1O C01801 [0,2,0,0,0,0|0,0,2]=4 157 B9R1.22 [*][C@H]1C[C@H](O)[C@@H](CO)O1 C02269 [0,2,0,0,0,0|0,0,2]=4 158 B9R1.202 CCC1(C)CCOC1=O C13714 [0,2,0,0,0,0|2,0,0]=4 159 B9R1.202 CCC1(C)CCSC1=O C13720 [0,2,0,0,0,0|2,0,0]=4 160 B9R1.37 CC1=C(O)C(=O)C(C)O1 C20717 [0,2,0,0,0,0|0,0,2]=4 161 B9R1.138 CC1(C)COC(=O)C1=O C01125 [0,2,0,0,0,0|1,0,1]=4 162 B7R1.3 O=C1CCCCC1 C00414 [0,0,1,1,0,0|1,0,0]=3 163 B7R1.3 O=C1CCCCO1 C02240 [0,0,1,1,0,0|2,0,0]=4 164 B7R1.18 O=C(O)[C@@H]1CCN1 C08267 [0,0,1,1,0,0|2,0,0]=4 165 B5R1.2 O=C1CCO1 C19297 [1,0,0,0,1,0|0,0,0]=2 166 B9R1.48 O=C1CCCCC(O)O1 C03241 [0,0,0,0,0,2|2,0,0]=4 167 B9R1.5 CC1CCCCOC1=O C10976 [0,0,0,0,0,2|1,0,0]=3 168 B9R1.5 N[C@@H]1CCCCNC1=O C05328 [0,0,0,0,0,2|2,0,0]=4 169 B9R1.5 N[C@H]1CCCCNC1=O C02837 [0,0,0,0,0,2|2,0,0]=4 170 B9R1.5 O=C1OCCCCC1O C12314 [0,0,0,0,0,2|2,0,0]=4