0 B5R0.2 C=CCSSC C08383 [0,0,0,0,0,0|4,0,0]=4 1 B5R0.2 CCCCCC C11271 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.2 CCCCCO C16834 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.2 CCNNCC C19227 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.2 CCOCCO C14687 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.2 CSCCCN C03354 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.2 NCCCC=O C00555 [0,0,0,0,0,0|2,0,0]=2 7 B5R0.2 NCCCC=O C02903 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.2 NCCCCN C00134 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.2 NCCCCN C02896 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.2 O=CC#CCO C02648 [0,0,0,0,0,0|2,0,1]=3 11 B5R0.2 O=CCCC=O C16835 [0,0,0,0,0,0|2,0,1]=3 12 B4R0.2 C#CCC=O C06145 [1,0,0,0,0,0|0,0,2]=3 13 B4R0.2 C#CCCO C06146 [1,0,0,0,0,0|2,0,1]=4 14 B4R0.2 C=CCCN C12244 [1,0,0,0,0,0|2,0,0]=3 15 B4R0.2 C=COC=C C17721 [1,0,0,0,0,0|1,0,2]=4 16 B4R0.2 CCC=S=O C08389 [1,0,0,0,0,0|0,1,1]=3 17 B4R0.2 CCCC=O C01412 [1,0,0,0,0,0|0,0,0]=1 18 B4R0.2 CCCCO C06142 [1,0,0,0,0,0|0,0,2]=3 19 B4R0.2 CCOCC C13240 [1,0,0,0,0,0|1,0,1]=3 20 B4R0.2 CCSCC C02272 [1,0,0,0,0,0|1,1,1]=4 21 B4R0.2 C\C=C\C=O C19377 [1,0,0,0,0,0|0,0,2]=3 22 B4R0.2 ClCOCCl C19158 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.2 Cl\C=C/CCl C06610 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.2 Cl\C=C\CCl C06609 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.2 Cl\C=C\CCl C18627 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.2 N#CCCN C05670 [1,0,0,0,0,0|2,0,1]=4 27 B4R0.2 NCCC=O C05665 [1,0,0,0,0,0|1,0,0]=2 28 B4R0.2 NCCCN C00986 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.2 O=CCC=O C19440 [1,0,0,0,0,0|1,0,1]=3 30 B4R0.2 O=CCCO C00969 [1,0,0,0,0,0|1,0,0]=2 31 B4R0.2 O=C\C=C/Cl C16348 [1,0,0,0,0,0|1,0,2]=4 32 B4R0.2 O=C\C=C\Cl C06613 [1,0,0,0,0,0|1,0,2]=4 33 B4R0.2 OCCCO C02457 [1,0,0,0,0,0|1,0,2]=4 34 B4R0.2 OC\C=C/Cl C06612 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.2 OC\C=C\Cl C06611 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.2 [*]CCC=O C00609 [1,0,0,0,0,0|1,0,0]=2 37 B6R0.1 C=CC(=O)OCC C19238 [0,1,0,0,0,0|3,0,0]=4 38 B6R0.1 CC[C@H](C)\C=N/O C20312 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.1 CC[C@H](C)\C=N\O C19491 [0,1,0,0,0,0|2,0,1]=4 40 B6R0.1 C\C=N\N(C)C=O C08305 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.1 [*]SC(=O)CCC C05745 [0,1,0,0,0,0|3,0,0]=4 42 B6R0.4 CC(=O)SCCN C03537 [0,1,0,0,0,0|1,1,0]=3 43 B6R0.4 CC(C)CCC=O C02373 [0,1,0,0,0,0|1,0,0]=2 44 B6R0.4 CC(C)C\C=N\O C17255 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.4 CCCCC(=O)O C00803 [0,1,0,0,0,0|1,0,0]=2 46 B6R0.4 CCCCC(N)=O C01842 [0,1,0,0,0,0|1,0,0]=2 47 B6R0.4 CCCOC(N)=O C19514 [0,1,0,0,0,0|0,0,0]=1 48 B6R0.4 CCNCC(=O)O C11735 [0,1,0,0,0,0|2,0,0]=3 49 B6R0.4 CSCCC(=O)O C08276 [0,1,0,0,0,0|2,0,0]=3 50 B6R0.4 NCCCC(=O)O C00334 [0,1,0,0,0,0|2,0,0]=3 51 B6R0.4 O=C(O)CCCO C00989 [0,1,0,0,0,0|2,0,0]=3 52 B6R0.4 O=C(O)CCCO C01991 [0,1,0,0,0,0|2,0,0]=3 53 B6R0.4 O=C(O)CCCS C21736 [0,1,0,0,0,0|2,0,0]=3 54 B6R0.4 O=CCCC(=O)O C00232 [0,1,0,0,0,0|2,0,1]=4 55 B6R0.4 [*]C(=O)NCCO C04080 [0,1,0,0,0,0|2,0,0]=3 56 B6R0.4 [*]CCNC(C)=O C15535 [0,1,0,0,0,0|2,0,0]=3 57 B6R0.6 CCCCCCN C08306 [0,1,0,0,0,0|2,0,1]=4 58 B6R0.6 CCCCOC=O C21713 [0,1,0,0,0,0|0,0,0]=1 59 B6R0.6 CCC\C=C\C=O C08497 [0,1,0,0,0,0|1,0,0]=2 60 B6R0.6 CC\C=C/CC=O C16310 [0,1,0,0,0,0|1,0,1]=3 61 B6R0.6 CC\C=C/CCO C08492 [0,1,0,0,0,0|3,0,0]=4 62 B6R0.6 CNCCCC=O C10974 [0,1,0,0,0,0|1,0,0]=2 63 B6R0.6 CNCCCCN C02723 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.6 C\C=C\C=C\C=O C19249 [0,1,0,0,0,0|1,0,2]=4 65 B6R0.6 ClCCOCCCl C14688 [0,1,0,0,0,0|2,0,1]=4 66 B6R0.6 NCCCCC=O C12455 [0,1,0,0,0,0|1,0,0]=2 67 B6R0.6 NCCCCCN C01672 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.6 O=CCCCC=O C12518 [0,1,0,0,0,0|1,0,1]=3 69 B6R0.6 OCCOCCO C14689 [0,1,0,0,0,0|1,0,2]=4 70 B6R1.1 C1=NCCCC1 C06181 [0,0,0,1,0,0|2,0,0]=3 71 B6R1.1 C1CCCCC1 C11249 [0,0,0,1,0,0|2,0,1]=4 72 B6R1.1 C1CCNCC1 C01746 [0,0,0,1,0,0|2,0,1]=4 73 B6R1.1 C1COCCN1 C14452 [0,0,0,1,0,0|2,0,1]=4 74 B6R1.1 C1COCCO1 C14440 [0,0,0,1,0,0|2,0,1]=4 75 B6R1.2 CC1=NCCC1 C20808 [0,0,0,1,0,0|2,0,0]=3 76 B6R1.2 C[C@@H]1CCCN1 C20809 [0,0,0,1,0,0|2,0,1]=4 77 B6R1.2 C[N+]1=CCCC1 C06178 [0,0,0,1,0,0|3,0,0]=4 78 B6R1.2 O=C1C=CCO1 C17601 [0,0,0,1,0,0|0,0,2]=3 79 B6R1.2 O=C1C=CNO1 C20891 [0,0,0,1,0,0|1,0,2]=4 80 B6R1.2 O=C1CC=CO1 C17602 [0,0,0,1,0,0|0,0,2]=3 81 B6R1.2 O=C1CCCC1 C00557 [0,0,0,1,0,0|1,0,0]=2 82 B6R1.2 O=C1CCCO1 C01770 [0,0,0,1,0,0|0,0,0]=1 83 B6R1.2 O=C1CNC=N1 C06195 [0,0,0,1,0,0|2,0,1]=4 84 B6R1.2 O=C1NCCO1 C06695 [0,0,0,1,0,0|1,0,0]=2 85 B6R1.2 O=C1OCCO1 C20363 [0,0,0,1,0,0|1,0,0]=2 86 B6R1.2 OC1CCCC1 C02020 [0,0,0,1,0,0|1,0,2]=4 87 B6R1.2 S=C1NCCN1 C14398 [0,0,0,1,0,0|2,1,0]=4 88 B3R0.1 BrCCBr C11088 [2,0,0,0,0,0|2,0,0]=4 89 B3R0.1 C#CC=O C05985 [2,0,0,0,0,0|0,0,2]=4 90 B3R0.1 C#CCO C05986 [2,0,0,0,0,0|0,0,2]=4 91 B3R0.1 C(=O)NC C11489 [2,0,0,0,0,0|1,0,0]=3 92 B3R0.1 C=CC=O C01471 [2,0,0,0,0,0|0,0,2]=4 93 B3R0.1 C=CCCl C19316 [2,0,0,0,0,0|1,0,1]=4 94 B3R0.1 C=CCO C02001 [2,0,0,0,0,0|0,0,2]=4 95 B3R0.1 CCC=O C00479 [2,0,0,0,0,0|0,0,0]=2 96 B3R0.1 CCCC C21390 [2,0,0,0,0,0|0,0,1]=3 97 B3R0.1 CCCO C05979 [2,0,0,0,0,0|0,0,0]=2 98 B3R0.1 CCCS C08390 [2,0,0,0,0,0|0,1,0]=3 99 B3R0.1 CNN=O C19568 [2,0,0,0,0,0|2,0,0]=4 100 B3R0.1 COCCl C19160 [2,0,0,0,0,0|1,0,1]=4 101 B3R0.1 C\N=N\O C20306 [2,0,0,0,0,0|2,0,0]=4 102 B3R0.1 ClCCCl C06752 [2,0,0,0,0,0|2,0,0]=4 103 B3R0.1 NCC=O C06735 [2,0,0,0,0,0|1,0,0]=3 104 B3R0.1 NCCN C18382 [2,0,0,0,0,0|2,0,0]=4 105 B3R0.1 NCCO C00189 [2,0,0,0,0,0|1,0,0]=3 106 B3R0.1 NCCS C01678 [2,0,0,0,0,0|1,1,0]=4 107 B3R0.1 O=CC=O C14448 [2,0,0,0,0,0|1,0,1]=4 108 B3R0.1 O=CCBr C14870 [2,0,0,0,0,0|1,0,0]=3 109 B3R0.1 O=CCCl C06754 [2,0,0,0,0,0|1,0,0]=3 110 B3R0.1 O=CCF C15488 [2,0,0,0,0,0|1,0,0]=3 111 B3R0.1 O=CCO C00266 [2,0,0,0,0,0|1,0,0]=3 112 B3R0.1 O=NO[O-] C16845 [2,0,0,0,0,0|2,0,0]=4 113 B3R0.1 O=[As]O[Na] C11906 [2,0,0,0,0,0|2,0,0]=4 114 B3R0.1 OCCCl C06753 [2,0,0,0,0,0|1,0,0]=3 115 B3R0.1 OCCO C01380 [2,0,0,0,0,0|1,0,0]=3 116 B3R0.1 OCCO C15588 [2,0,0,0,0,0|1,0,0]=3 117 B3R0.1 OCCS C00928 [2,0,0,0,0,0|1,0,0]=3 118 B3R0.1 [*]CCN C15534 [2,0,0,0,0,0|2,0,0]=4 119 B3R0.1 [*]CO[*] C12942 [2,0,0,0,0,0|2,0,0]=4 120 B3R0.1 [*]NC=O C06049 [2,0,0,0,0,0|2,0,0]=4 121 B3R0.1 [*]OP=O C03497 [2,0,0,0,0,0|2,0,0]=4 122 B5R0.1 C#CCC(=O)O C06144 [1,1,0,0,0,0|0,0,2]=4 123 B5R0.1 C=COC(C)=O C19309 [1,1,0,0,0,0|0,0,2]=4 124 B5R0.1 C=COC(C)=O C19546 [1,1,0,0,0,0|0,0,2]=4 125 B5R0.1 CC(=O)NCN C02297 [1,1,0,0,0,0|2,0,0]=4 126 B5R0.1 CC(C)=CC=O C07330 [1,1,0,0,0,0|0,0,2]=4 127 B5R0.1 CC(C)CC=O C07329 [1,1,0,0,0,0|0,0,0]=2 128 B5R0.1 CC(C)CCN C02640 [1,1,0,0,0,0|1,0,1]=4 129 B5R0.1 CC(C)CCO C07328 [1,1,0,0,0,0|0,0,2]=4 130 B5R0.1 CC(C)CNO C21369 [1,1,0,0,0,0|1,0,1]=4 131 B5R0.1 CC(O)CCO C20335 [1,1,0,0,0,0|0,0,2]=4 132 B5R0.1 CCCC(=O)O C00246 [1,1,0,0,0,0|0,0,0]=2 133 B5R0.1 CCCC(C)=O C01949 [1,1,0,0,0,0|0,0,0]=2 134 B5R0.1 CCNC(C)=O C21404 [1,1,0,0,0,0|1,0,0]=3 135 B5R0.1 CCOC(C)=O C00849 [1,1,0,0,0,0|0,0,0]=2 136 B5R0.1 CCOC(N)=O C01537 [1,1,0,0,0,0|0,0,0]=2 137 B5R0.1 CNCC(=O)O C00213 [1,1,0,0,0,0|1,0,0]=3 138 B5R0.1 CSCC(=O)O C03173 [1,1,0,0,0,0|1,0,0]=3 139 B5R0.1 C\C=C\C(=O)O C01771 [1,1,0,0,0,0|0,0,2]=4 140 B5R0.1 NC(=O)NCO C06384 [1,1,0,0,0,0|2,0,0]=4 141 B5R0.1 NCCC(=O)O C00099 [1,1,0,0,0,0|1,0,0]=3 142 B5R0.1 NCCC(N)=O C19779 [1,1,0,0,0,0|1,0,0]=3 143 B5R0.1 NCCS(=O)O C00519 [1,1,0,0,0,0|1,1,0]=4 144 B5R0.1 NCNC(N)=O C06383 [1,1,0,0,0,0|2,0,0]=4 145 B5R0.1 O=C(O)CCO C01013 [1,1,0,0,0,0|1,0,0]=3 146 B5R0.1 O=CCC(=O)O C00222 [1,1,0,0,0,0|1,0,1]=4 147 B5R0.1 P(=O)(O)OCC C18401 [1,1,0,0,0,0|1,0,0]=3 148 B5R0.1 [*]C(=O)OCC C04202 [1,1,0,0,0,0|0,0,0]=2 149 B5R0.1 [*]CCC(=O)O C00347 [1,1,0,0,0,0|1,0,0]=3 150 B5R0.1 [*]CCC(=O)O C00638 [1,1,0,0,0,0|1,0,0]=3 151 B5R0.1 [*]COC([*])=O C02434 [1,1,0,0,0,0|1,0,0]=3 152 B5R0.3 CCC(C)C#N C21525 [1,1,0,0,0,0|1,0,1]=4 153 B5R0.3 CCC(C)C=O C02223 [1,1,0,0,0,0|0,0,0]=2 154 B5R0.3 CCN(C)N=O C19281 [1,1,0,0,0,0|2,0,0]=4 155 B5R0.3 CN(C=O)CO C11488 [1,1,0,0,0,0|2,0,0]=4 156 B5R0.3 O=CC(O)CO C02154 [1,1,0,0,0,0|1,0,0]=3 157 B5R0.3 O=C[C@@H](O)CO C02426 [1,1,0,0,0,0|1,0,0]=3 158 B5R0.3 O=C[C@H](O)CO C00577 [1,1,0,0,0,0|1,0,0]=3 159 B7R0.2 CCC(=O)CC(=O)O C02233 [0,2,0,0,0,0|1,0,1]=4 160 B7R0.2 NCC(O)CC(=O)O C03678 [0,2,0,0,0,0|2,0,0]=4 161 B7R0.2 [*]CC([*])OC(C)=O C12282 [0,2,0,0,0,0|1,0,0]=3 162 B7R0.3 CN(CCC=O)N=O C19484 [0,2,0,0,0,0|2,0,0]=4 163 B7R0.3 [*]SC(=O)CCCN C18007 [0,2,0,0,0,0|2,0,0]=4 164 B7R0.5 CCCC(=O)C(=O)O C06255 [0,2,0,0,0,0|1,0,0]=3 165 B7R0.5 CCC[C@@H](N)C(=O)O C01799 [0,2,0,0,0,0|1,0,0]=3 166 B7R0.5 CCC[C@H](N)C(=O)O C01826 [0,2,0,0,0,0|1,0,0]=3 167 B7R0.5 CNC[C@H](N)C(=O)O C08291 [0,2,0,0,0,0|2,0,0]=4 168 B7R0.5 C[Se]CC(=O)C(=O)O C18904 [0,2,0,0,0,0|2,0,0]=4 169 B7R0.5 C[Se]C[C@H](N)C(=O)O C05689 [0,2,0,0,0,0|2,0,0]=4 170 B7R0.5 NC(CCS)C(=O)O C05330 [0,2,0,0,0,0|2,0,0]=4 171 B7R0.5 NCC[C@H](N)C(=O)O C03283 [0,2,0,0,0,0|2,0,0]=4 172 B7R0.5 N[C@@H](CCO)C(=O)O C00263 [0,2,0,0,0,0|2,0,0]=4 173 B7R0.5 N[C@@H](CCS)C(=O)O C00155 [0,2,0,0,0,0|2,0,0]=4 174 B7R0.5 [SeH]CC[C@H](N)C(=O)O C05698 [0,2,0,0,0,0|2,0,0]=4 175 B7R0.4 CC(=O)NCCC=O C18170 [0,2,0,0,0,0|1,0,1]=4 176 B7R0.4 CC(C)CCOC=O C12293 [0,2,0,0,0,0|0,0,0]=2 177 B7R0.4 CC(C)CCON=O C07457 [0,2,0,0,0,0|1,0,0]=3 178 B7R0.4 CCCCCC(=O)O C01585 [0,2,0,0,0,0|1,0,0]=3 179 B7R0.4 CCCCCC(C)=O C08380 [0,2,0,0,0,0|1,0,0]=3 180 B7R0.4 CCCCOC(C)=O C12304 [0,2,0,0,0,0|0,0,0]=2 181 B7R0.4 CNCCCC(=O)O C15987 [0,2,0,0,0,0|1,0,0]=3 182 B7R0.4 NCCCCC(=O)O C00431 [0,2,0,0,0,0|1,0,0]=3 183 B7R0.4 NCCCCC(N)=O C00990 [0,2,0,0,0,0|1,0,0]=3 184 B7R0.4 O=C(O)CCCCO C02804 [0,2,0,0,0,0|1,0,0]=3 185 B7R0.4 O=CCCCC(=O)O C03273 [0,2,0,0,0,0|1,0,1]=4 186 B7R0.4 [*]CCCCC(=O)[O-] C03129 [0,2,0,0,0,0|1,0,0]=3 187 B7R0.6 CC(C)CCC(=O)O C21399 [0,2,0,0,0,0|1,0,0]=3 188 B7R0.6 C[S+](C)CCC(=O)[O-] C04022 [0,2,0,0,0,0|2,0,0]=4 189 B7R0.8 NCCOP(=O)(O)O C00346 [0,2,0,0,0,0|2,0,0]=4 190 B7R0.1 CCCCCCC=O C14390 [0,2,0,0,0,0|1,0,0]=3 191 B7R0.1 CCCCOCCO C19355 [0,2,0,0,0,0|0,0,2]=4 192 B7R0.1 CSCCC\C=N\O C17241 [0,2,0,0,0,0|1,0,1]=4 193 B7R0.1 CSCCC\C=N\O C21535 [0,2,0,0,0,0|1,0,1]=4 194 B7R0.1 ClCOCCOCCl C19348 [0,2,0,0,0,0|1,0,1]=4 195 B5R1.1 C1=NCCC1 C15668 [1,0,0,1,0,0|1,0,0]=3 196 B5R1.2 O=C1CCO1 C19297 [1,0,0,1,0,0|0,0,0]=2 197 B5R1.3 CCC1CO1 C19237 [1,0,0,1,0,0|0,0,1]=3 198 B5R1.3 ClCC1CO1 C14449 [1,0,0,1,0,0|1,0,1]=4 199 B5R1.3 O=CC1CO1 C19246 [1,0,0,1,0,0|1,0,0]=3 200 B5R1.3 OCC1CO1 C10920 [1,0,0,1,0,0|1,0,1]=4 201 B7R1.1 O=NN1CCCC1 C19285 [0,1,0,1,0,0|2,0,0]=4 202 B7R1.1 O=NN1CCSC1 C11119 [0,1,0,1,0,0|2,0,0]=4 203 B7R1.2 O=C1CCC(=O)N1 C07273 [0,1,0,1,0,0|1,0,1]=4 204 B7R1.2 O=C1CCC(=O)O1 C19524 [0,1,0,1,0,0|0,0,1]=3 205 B7R1.3 O=C1C=CCCC1 C02395 [0,1,0,1,0,0|1,0,0]=3 206 B7R1.3 O=C1CCCCC1 C00414 [0,1,0,1,0,0|1,0,0]=3 207 B7R1.3 O=C1CCCCO1 C02240 [0,1,0,1,0,0|0,0,0]=2 208 B7R1.4 C=C1CCOC1=O C20578 [0,1,0,1,0,0|0,0,1]=3 209 B7R1.4 CN1CCCC1=O C11118 [0,1,0,1,0,0|1,0,0]=3 210 B7R1.4 NC1CCOC1=O C02926 [0,1,0,1,0,0|0,0,0]=2 211 B7R1.4 NC1CONC1=O C06682 [0,1,0,1,0,0|1,0,0]=3 212 B7R1.4 N[C@H]1CCOC1=O C19777 [0,1,0,1,0,0|0,0,0]=2 213 B7R1.4 [C@@H]1(N)CONC1=O C08057 [0,1,0,1,0,0|1,0,0]=3 214 B7R1.15 [*][C@@H]1OC(=O)[C@@H]1[*] C21657 [0,1,0,1,0,0|1,0,0]=3 215 B7R1.14 O=S1(=O)CCCO1 C19296 [0,1,0,1,0,0|1,0,0]=3 216 B7R1.18 O=C(O)[C@@H]1CCN1 C08267 [0,1,0,1,0,0|2,0,0]=4