0 B5R0.2 C=CCSSC C08383 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.2 CCCCCC C11271 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.2 CCCCCO C16834 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.2 CCNNCC C19227 [0,0,0,0,0,0|4,0,0]=4 4 B5R0.2 CCOCCO C14687 [0,0,0,0,0,0|3,0,0]=3 5 B5R0.2 CSCCCN C03354 [0,0,0,0,0,0|0,0,0]=0 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|2,0,0]=2 9 B5R0.2 NCCCCN C02896 [0,0,0,0,0,0|2,0,0]=2 10 B5R0.2 O=CCCC=O C16835 [0,0,0,0,0,0|3,0,1]=4 11 B4R0.2 C#CCCO C06146 [1,0,0,0,0,0|1,0,2]=4 12 B4R0.2 C=CCCN C12244 [1,0,0,0,0,0|0,0,2]=3 13 B4R0.2 CCC=S=O C08389 [1,0,0,0,0,0|1,0,2]=4 14 B4R0.2 CCCC=O C01412 [1,0,0,0,0,0|1,0,1]=3 15 B4R0.2 CCCCO C06142 [1,0,0,0,0,0|1,0,0]=2 16 B4R0.2 CCOCC C13240 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.2 CCSCC C02272 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.2 CSSSC C08372 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.2 ClCOCCl C19158 [1,0,0,0,0,0|3,0,0]=4 20 B4R0.2 N#CCCN C05670 [1,0,0,0,0,0|1,0,1]=3 21 B4R0.2 NCCC=O C05665 [1,0,0,0,0,0|0,1,1]=3 22 B4R0.2 NCCCN C00986 [1,0,0,0,0,0|1,0,0]=2 23 B4R0.2 O=CCCO C00969 [1,0,0,0,0,0|1,1,1]=4 24 B4R0.2 OCCCO C02457 [1,0,0,0,0,0|1,1,0]=3 25 B4R0.2 [*]CCC=O C00609 [1,0,0,0,0,0|1,1,1]=4 26 B6R0.1 [*]CCC(=O)S[*] C00173 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.1 [*]CCC(=O)S[*] C20683 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.1 [*]OC[C@@H](O)CO C02773 [0,1,0,0,0,0|2,1,0]=4 29 B6R0.1 [*]SC(=O)CCC C05745 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.4 CC(=O)SCCN C03537 [0,1,0,0,0,0|2,0,0]=3 31 B6R0.4 CC(C)CCC=O C02373 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.4 CCCCC(=O)O C00803 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.4 CCCCC(N)=O C01842 [0,1,0,0,0,0|1,0,1]=3 34 B6R0.4 CCCOC(N)=O C19514 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.4 CSCCC(=O)O C08276 [0,1,0,0,0,0|1,0,1]=3 36 B6R0.4 NCCCC(=O)O C00334 [0,1,0,0,0,0|2,0,0]=3 37 B6R0.4 O=C(O)CCCO C00989 [0,1,0,0,0,0|3,0,0]=4 38 B6R0.4 O=C(O)CCCO C01991 [0,1,0,0,0,0|3,0,0]=4 39 B6R0.4 O=C(O)CCCS C21736 [0,1,0,0,0,0|3,0,0]=4 40 B6R0.4 [*]CCNC(C)=O C15535 [0,1,0,0,0,0|3,0,0]=4 41 B6R0.6 CCCCCCN C08306 [0,1,0,0,0,0|1,0,0]=2 42 B6R0.6 CCCCOC=O C21713 [0,1,0,0,0,0|1,1,1]=4 43 B6R0.6 CC\C=C/CCO C08492 [0,1,0,0,0,0|2,0,1]=4 44 B6R0.6 CNCCCC=O C10974 [0,1,0,0,0,0|2,0,0]=3 45 B6R0.6 CNCCCCN C02723 [0,1,0,0,0,0|1,0,0]=2 46 B6R0.6 ClCCNCCCl C16552 [0,1,0,0,0,0|3,0,0]=4 47 B6R0.6 ClCCOCCCl C14688 [0,1,0,0,0,0|3,0,0]=4 48 B6R0.6 ClCCSCCCl C19164 [0,1,0,0,0,0|3,0,0]=4 49 B6R0.6 NCCCCC=O C12455 [0,1,0,0,0,0|1,0,1]=3 50 B6R0.6 NCCCCCN C01672 [0,1,0,0,0,0|1,0,0]=2 51 B6R0.6 O=CCCCC=O C12518 [0,1,0,0,0,0|3,0,0]=4 52 B6R0.6 OCCNCCO C06772 [0,1,0,0,0,0|3,0,0]=4 53 B6R0.6 OCCOCCO C14689 [0,1,0,0,0,0|3,0,0]=4 54 B6R1.1 C1=NCCCC1 C06181 [0,0,0,1,0,0|1,0,2]=4 55 B6R1.1 C1CCCCC1 C11249 [0,0,0,1,0,0|2,0,0]=3 56 B6R1.1 C1CCNCC1 C01746 [0,0,0,1,0,0|1,0,0]=2 57 B6R1.1 C1CNCCN1 C07973 [0,0,0,1,0,0|2,0,0]=3 58 B6R1.1 C1CNCCN1 C12839 [0,0,0,1,0,0|2,0,0]=3 59 B6R1.1 C1COCCN1 C14452 [0,0,0,1,0,0|2,0,0]=3 60 B6R1.1 C1COCCO1 C14440 [0,0,0,1,0,0|2,1,0]=4 61 B6R1.1 C1CSCCS1 C01871 [0,0,0,1,0,0|2,0,0]=3 62 B6R1.2 CC1=NCCC1 C20808 [0,0,0,1,0,0|1,0,1]=3 63 B6R1.2 C[C@@H]1CCCN1 C20809 [0,0,0,1,0,0|1,0,0]=2 64 B6R1.2 C[N+]1=CCCC1 C06178 [0,0,0,1,0,0|2,0,0]=3 65 B6R1.2 O=C1CCCC1 C00557 [0,0,0,1,0,0|2,0,1]=4 66 B6R1.2 O=C1CCCO1 C01770 [0,0,0,1,0,0|3,0,0]=4 67 B6R1.2 O=C1NCCO1 C06695 [0,0,0,1,0,0|3,0,0]=4 68 B6R1.2 OC1CCCC1 C02020 [0,0,0,1,0,0|2,0,0]=3 69 B6R1.2 S=C1NCCN1 C14398 [0,0,0,1,0,0|3,0,0]=4 70 B6R1.3 OCCN1CC1 C19332 [0,0,0,1,0,0|3,0,0]=4 71 B3R0.1 BrCCBr C11088 [2,0,0,0,0,0|2,0,0]=4 72 B3R0.1 CCC=O C00479 [2,0,0,0,0,0|0,1,1]=4 73 B3R0.1 CCCC C21390 [2,0,0,0,0,0|0,0,0]=2 74 B3R0.1 CCCO C05979 [2,0,0,0,0,0|0,1,0]=3 75 B3R0.1 CCCS C08390 [2,0,0,0,0,0|0,0,0]=2 76 B3R0.1 CNNC C19176 [2,0,0,0,0,0|2,0,0]=4 77 B3R0.1 COCCl C19160 [2,0,0,0,0,0|1,1,0]=4 78 B3R0.1 CSSC C08371 [2,0,0,0,0,0|1,0,0]=3 79 B3R0.1 ClCCCl C06752 [2,0,0,0,0,0|2,0,0]=4 80 B3R0.1 NCC=O C06735 [2,0,0,0,0,0|0,1,1]=4 81 B3R0.1 NCCN C18382 [2,0,0,0,0,0|1,0,0]=3 82 B3R0.1 NCCO C00189 [2,0,0,0,0,0|0,1,0]=3 83 B3R0.1 NCCS C01678 [2,0,0,0,0,0|0,0,0]=2 84 B3R0.1 OCCCl C06753 [2,0,0,0,0,0|1,1,0]=4 85 B3R0.1 OCCO C01380 [2,0,0,0,0,0|1,1,0]=4 86 B3R0.1 OCCO C15588 [2,0,0,0,0,0|1,1,0]=4 87 B3R0.1 OCCS C00928 [2,0,0,0,0,0|1,0,0]=3 88 B3R0.1 [*]CCN C15534 [2,0,0,0,0,0|1,0,0]=3 89 B5R0.1 CC(=O)NCN C02297 [1,1,0,0,0,0|1,0,1]=4 90 B5R0.1 CC(C)CC=O C07329 [1,1,0,0,0,0|1,0,1]=4 91 B5R0.1 CC(C)CCN C02640 [1,1,0,0,0,0|0,0,0]=2 92 B5R0.1 CC(C)CCO C07328 [1,1,0,0,0,0|1,0,0]=3 93 B5R0.1 CC(C)CNO C21369 [1,1,0,0,0,0|2,0,0]=4 94 B5R0.1 CC(O)CCO C20335 [1,1,0,0,0,0|1,0,0]=3 95 B5R0.1 CCCC(=O)O C00246 [1,1,0,0,0,0|1,0,1]=4 96 B5R0.1 CCCC(C)=O C01949 [1,1,0,0,0,0|1,0,0]=3 97 B5R0.1 CCNC(C)=O C21404 [1,1,0,0,0,0|2,0,0]=4 98 B5R0.1 CCOC(C)=O C00849 [1,1,0,0,0,0|2,0,0]=4 99 B5R0.1 CCOC(N)=O C01537 [1,1,0,0,0,0|1,0,1]=4 100 B5R0.1 CSCC(=O)O C03173 [1,1,0,0,0,0|1,0,1]=4 101 B5R0.1 NCCC(=O)O C00099 [1,1,0,0,0,0|0,1,1]=4 102 B5R0.1 NCCC(N)=O C19779 [1,1,0,0,0,0|0,1,1]=4 103 B5R0.1 NCCS(=O)O C00519 [1,1,0,0,0,0|1,0,1]=4 104 B5R0.3 CCC(C)C#N C21525 [1,1,0,0,0,0|0,0,2]=4 105 B5R0.3 CCC(C)C=O C02223 [1,1,0,0,0,0|1,0,1]=4 106 B5R0.3 ClCC(Br)CBr C14336 [1,1,0,0,0,0|2,0,0]=4 107 B5R0.3 ClCC(Cl)CCl C14400 [1,1,0,0,0,0|2,0,0]=4 108 B5R0.3 NC[C@H](O)CO C06057 [1,1,0,0,0,0|0,1,0]=3 109 B5R0.3 OC(CCl)CCl C14399 [1,1,0,0,0,0|2,0,0]=4 110 B5R0.3 OCC(Br)CBr C19224 [1,1,0,0,0,0|1,1,0]=4 111 B5R0.3 OCC(O)CCl C18676 [1,1,0,0,0,0|1,1,0]=4 112 B5R0.3 OCC(O)CO C00116 [1,1,0,0,0,0|1,1,0]=4 113 B5R0.3 OCC(S)CS C02924 [1,1,0,0,0,0|1,0,0]=3 114 B7R0.2 NCC(O)CC(=O)O C03678 [0,2,0,0,0,0|2,0,0]=4 115 B7R0.3 [*]SC(=O)CCCN C18007 [0,2,0,0,0,0|1,0,0]=3 116 B7R0.5 NCC[C@H](N)C(=O)O C03283 [0,2,0,0,0,0|2,0,0]=4 117 B7R0.10 CSC(=O)[C@H](O)CO C03804 [0,2,0,0,0,0|1,0,1]=4 118 B7R0.4 CCCCCC(=O)O C01585 [0,2,0,0,0,0|2,0,0]=4 119 B7R0.4 CCCCCC(C)=O C08380 [0,2,0,0,0,0|2,0,0]=4 120 B7R0.4 CCCCOC(C)=O C12304 [0,2,0,0,0,0|1,1,0]=4 121 B7R0.4 CNCCCC(=O)O C15987 [0,2,0,0,0,0|2,0,0]=4 122 B7R0.4 NCCCCC(=O)O C00431 [0,2,0,0,0,0|1,0,1]=4 123 B7R0.4 NCCCCC(N)=O C00990 [0,2,0,0,0,0|1,0,1]=4 124 B7R0.8 CSCCS(=O)(=O)O C03920 [0,2,0,0,0,0|2,0,0]=4 125 B7R0.8 NCCCS(=O)(=O)O C03349 [0,2,0,0,0,0|1,0,1]=4 126 B7R0.1 CCCCCCC=O C14390 [0,2,0,0,0,0|2,0,0]=4 127 B7R0.1 CCCCCCCC C01387 [0,2,0,0,0,0|2,0,0]=4 128 B7R0.1 CCCCOCCO C19355 [0,2,0,0,0,0|1,1,0]=4 129 B7R0.1 CCCSSCCC C08373 [0,2,0,0,0,0|2,0,0]=4 130 B7R0.1 CSCCC\C=N\O C17241 [0,2,0,0,0,0|0,0,1]=3 131 B7R0.1 CSCCC\C=N\O C21535 [0,2,0,0,0,0|0,0,1]=3 132 B7R0.1 ClCOCCOCCl C19348 [0,2,0,0,0,0|1,1,0]=4 133 B7R0.1 NCCCNCCS C07651 [0,2,0,0,0,0|1,0,0]=3 134 B5R1.1 C1=NCCC1 C15668 [1,0,0,1,0,0|0,0,2]=4 135 B5R1.3 CCC1CO1 C19237 [1,0,0,1,0,0|0,1,0]=3 136 B5R1.3 ClCC1CO1 C14449 [1,0,0,1,0,0|1,1,0]=4 137 B5R1.3 OCC1CO1 C10920 [1,0,0,1,0,0|1,1,0]=4 138 B7R1.1 O=NN1CCSC1 C11119 [0,1,0,1,0,0|1,0,1]=4 139 B7R1.3 NC1CCCCC1 C00571 [0,1,0,1,0,0|1,0,0]=3 140 B7R1.3 O=C1CCCCC1 C00414 [0,1,0,1,0,0|2,0,0]=4 141 B7R1.3 OC1CCCCC1 C00854 [0,1,0,1,0,0|2,0,0]=4 142 B7R1.4 CN1CCCC1=O C11118 [0,1,0,1,0,0|2,0,0]=4 143 B7R1.4 NC1CCOC1=O C02926 [0,1,0,1,0,0|0,1,1]=4 144 B7R1.4 N[C@H]1CCOC1=O C19777 [0,1,0,1,0,0|0,1,1]=4 145 B7R1.18 O=C(O)[C@@H]1CCN1 C08267 [0,1,0,1,0,0|2,0,0]=4