0 B5R0.2 CCCCCO YMDB01470 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.2 CCSSCC YMDB01671 [0,0,0,0,0,0|2,1,1]=4 2 B5R0.2 CSCCC=O YMDB01466 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.2 CSCCCO YMDB01427 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.2 NCCCC=O YMDB00587 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.2 NCCCCN YMDB00132 [0,0,0,0,0,0|3,0,1]=4 6 B4R0.2 C=COCC YMDB01335 [1,0,0,0,0,0|1,0,0]=2 7 B4R0.2 CCCCO YMDB01386 [1,0,0,0,0,0|0,0,2]=3 8 B4R0.2 CCOC=O YMDB01684 [1,0,0,0,0,0|0,0,0]=1 9 B4R0.2 CCSCC YMDB01672 [1,0,0,0,0,0|1,1,1]=4 10 B4R0.2 CSCCO YMDB01590 [1,0,0,0,0,0|1,0,2]=4 11 B4R0.2 CSCSC YMDB01436 [1,0,0,0,0,0|1,1,1]=4 12 B4R0.2 NCCC=O YMDB00048 [1,0,0,0,0,0|1,0,0]=2 13 B4R0.2 NCCCN YMDB00042 [1,0,0,0,0,0|2,0,1]=4 14 B4R0.2 OCCCO YMDB02312 [1,0,0,0,0,0|1,0,2]=4 15 B6R0.1 CCC(C)CCO YMDB01428 [0,1,0,0,0,0|1,0,2]=4 16 B6R0.1 CCCC(=O)OC YMDB01743 [0,1,0,0,0,0|3,0,0]=4 17 B6R0.1 CCOC(=O)CC YMDB01331 [0,1,0,0,0,0|1,0,2]=4 18 B6R0.4 CC(C)CCCO YMDB01348 [0,1,0,0,0,0|1,0,2]=4 19 B6R0.4 CCCCC(=O)O YMDB01484 [0,1,0,0,0,0|1,0,0]=2 20 B6R0.4 CCCCC(C)O YMDB01793 [0,1,0,0,0,0|1,0,2]=4 21 B6R0.4 CCCOC(C)=O YMDB01390 [0,1,0,0,0,0|0,0,0]=1 22 B6R0.4 NCCCC(=O)O YMDB00335 [0,1,0,0,0,0|2,0,0]=3 23 B6R0.4 O=CCCC(=O)O YMDB00236 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.6 CCCCCC=O YMDB01759 [0,1,0,0,0,0|1,0,0]=2 25 B6R0.6 CCCCCCO YMDB01473 [0,1,0,0,0,0|1,0,2]=4 26 B6R0.6 CCC\C=C/C=O YMDB01655 [0,1,0,0,0,0|1,0,0]=2 27 B6R0.6 CCC\C=C\CO YMDB01676 [0,1,0,0,0,0|1,0,1]=3 28 B6R0.6 CCOCCCO YMDB01423 [0,1,0,0,0,0|1,0,1]=3 29 B6R0.6 CC\C=C/CCO YMDB01420 [0,1,0,0,0,0|3,0,0]=4 30 B6R0.6 CC\C=C\CCO YMDB01421 [0,1,0,0,0,0|3,0,0]=4 31 B6R0.6 NCCCCCN YMDB02303 [0,1,0,0,0,0|2,0,1]=4 32 B6R1.1 C1CCNCC1 YMDB01338 [0,0,0,1,0,0|2,0,1]=4 33 B6R1.2 O=C1CCCO1 YMDB01418 [0,0,0,1,0,0|0,0,0]=1 34 B3R0.1 C#CCO YMDB01377 [2,0,0,0,0,0|0,0,2]=4 35 B3R0.1 C=CC=O YMDB00812 [2,0,0,0,0,0|0,0,2]=4 36 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|0,0,0]=2 37 B3R0.1 CCCO YMDB01395 [2,0,0,0,0,0|0,0,0]=2 38 B3R0.1 NCC=O YMDB00771 [2,0,0,0,0,0|1,0,0]=3 39 B3R0.1 NCCO YMDB00009 [2,0,0,0,0,0|1,0,0]=3 40 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|1,0,0]=3 41 B3R0.1 OCCO YMDB01564 [2,0,0,0,0,0|1,0,0]=3 42 B5R0.1 CC(C)CC=O YMDB00499 [1,1,0,0,0,0|0,0,0]=2 43 B5R0.1 CC(C)CCO YMDB00570 [1,1,0,0,0,0|0,0,2]=4 44 B5R0.1 CCCC(=O)O YMDB01392 [1,1,0,0,0,0|0,0,0]=2 45 B5R0.1 CCCC([O-])=S YMDB01781 [1,1,0,0,0,0|0,0,1]=3 46 B5R0.1 CCOC(C)=O YMDB00569 [1,1,0,0,0,0|0,0,0]=2 47 B5R0.1 NCCC(=O)O YMDB00195 [1,1,0,0,0,0|1,0,0]=3 48 B5R0.3 CCC(C)C=O YMDB00485 [1,1,0,0,0,0|0,0,0]=2 49 B5R0.3 CCC(C)CO YMDB00567 [1,1,0,0,0,0|0,0,2]=4 50 B5R0.3 CCC(O)CO YMDB02307 [1,1,0,0,0,0|0,0,2]=4 51 B5R0.3 O=C[C@H](O)CO YMDB00575 [1,1,0,0,0,0|1,0,0]=3 52 B7R0.3 CCC(=O)CCSC YMDB01450 [0,2,0,0,0,0|2,0,0]=4 53 B7R0.3 COC(=O)CCSC YMDB01750 [0,2,0,0,0,0|2,0,0]=4 54 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,2,0,0,0,0|1,0,0]=3 55 B7R0.5 CCCC(O)C(=O)O YMDB01559 [0,2,0,0,0,0|1,0,0]=3 56 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [0,2,0,0,0,0|1,0,0]=3 57 B7R0.5 NC(CCS)C(=O)O YMDB00371 [0,2,0,0,0,0|2,0,0]=4 58 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [0,2,0,0,0,0|2,0,0]=4 59 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [0,2,0,0,0,0|2,0,0]=4 60 B7R0.7 CCCC(=O)OCC YMDB01385 [0,2,0,0,0,0|1,0,1]=4 61 B7R0.7 CCOC(C)OCC YMDB01369 [0,2,0,0,0,0|1,0,1]=4 62 B7R0.12 C\C=C(/C=O)CSC YMDB01485 [0,2,0,0,0,0|2,0,0]=4 63 B7R0.4 CC(=O)NCCC=O YMDB00315 [0,2,0,0,0,0|1,0,1]=4 64 B7R0.4 CCCCCC(=O)O YMDB01424 [0,2,0,0,0,0|1,0,0]=3 65 B7R0.4 CCCCCC(C)=O YMDB01337 [0,2,0,0,0,0|1,0,0]=3 66 B7R0.6 CC(=O)OCC(C)C YMDB00572 [0,2,0,0,0,0|0,0,0]=2 67 B7R0.6 CC(=O)OCC(C)C YMDB01589 [0,2,0,0,0,0|0,0,0]=2 68 B7R0.8 NCCOP(=O)(O)O YMDB00125 [0,2,0,0,0,0|2,0,0]=4 69 B7R0.1 CCCCCCC=O YMDB01704 [0,2,0,0,0,0|1,0,0]=3 70 B7R0.1 CCCC\C=C\C=O YMDB01706 [0,2,0,0,0,0|1,0,0]=3 71 B7R1.1 CCC1=CC=CO1 YMDB01437 [0,1,0,1,0,0|1,0,1]=4 72 B7R1.4 CC1SCCC1=O YMDB01467 [0,1,0,1,0,0|1,0,0]=3