0 B5R0.2 CCCCCO YMDB01470 [0,0,0,0,0,0|0,0,4]=4 1 B5R0.2 CSCCC=O YMDB01466 [0,0,0,0,0,0|1,0,1]=2 2 B5R0.2 CSCCCO YMDB01427 [0,0,0,0,0,0|1,0,3]=4 3 B5R0.2 NCCCC=O YMDB00587 [0,0,0,0,0,0|1,0,1]=2 4 B5R0.2 NCCCCN YMDB00132 [0,0,0,0,0,0|2,0,2]=4 5 B4R0.2 C=COCC YMDB01335 [1,0,0,0,0,0|1,0,1]=3 6 B4R0.2 CCCCO YMDB01386 [1,0,0,0,0,0|0,0,3]=4 7 B4R0.2 CCOC=O YMDB01684 [1,0,0,0,0,0|1,0,1]=3 8 B4R0.2 CSCCO YMDB01590 [1,0,0,0,0,0|1,0,2]=4 9 B4R0.2 NCCC=O YMDB00048 [1,0,0,0,0,0|1,0,0]=2 10 B4R0.2 NCCCN YMDB00042 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.2 OCCCO YMDB02312 [1,0,0,0,0,0|1,0,2]=4 12 B6R0.4 CCCCC(=O)O YMDB01484 [0,1,0,0,0,0|0,0,2]=3 13 B6R0.4 CCCOC(C)=O YMDB01390 [0,1,0,0,0,0|1,0,2]=4 14 B6R0.4 NCCCC(=O)O YMDB00335 [0,1,0,0,0,0|1,0,1]=3 15 B6R0.4 O=CCCC(=O)O YMDB00236 [0,1,0,0,0,0|1,0,0]=2 16 B6R0.6 CCCCCC=O YMDB01759 [0,1,0,0,0,0|0,0,2]=3 17 B6R0.6 CCC\C=C/C=O YMDB01655 [0,1,0,0,0,0|0,0,3]=4 18 B6R1.2 CC1=CC=CS1 YMDB01462 [0,0,0,1,0,0|2,0,1]=4 19 B6R1.2 O=C1CCCO1 YMDB01418 [0,0,0,1,0,0|1,0,1]=3 20 B3R0.1 C=CC=O YMDB00812 [2,0,0,0,0,0|0,0,0]=2 21 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|0,0,0]=2 22 B3R0.1 CCCO YMDB01395 [2,0,0,0,0,0|0,0,2]=4 23 B3R0.1 NCC=O YMDB00771 [2,0,0,0,0,0|1,0,0]=3 24 B3R0.1 NCCO YMDB00009 [2,0,0,0,0,0|1,0,1]=4 25 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|1,0,0]=3 26 B3R0.1 OCCO YMDB01564 [2,0,0,0,0,0|1,0,1]=4 27 B5R0.1 CC(C)CC=O YMDB00499 [1,1,0,0,0,0|0,0,1]=3 28 B5R0.1 CCCC(=O)O YMDB01392 [1,1,0,0,0,0|0,0,1]=3 29 B5R0.1 CCCC([O-])=S YMDB01781 [1,1,0,0,0,0|0,0,2]=4 30 B5R0.1 CCOC(C)=O YMDB00569 [1,1,0,0,0,0|1,0,1]=4 31 B5R0.1 NCCC(=O)O YMDB00195 [1,1,0,0,0,0|1,0,0]=3 32 B5R0.3 CCC(C)C=O YMDB00485 [1,1,0,0,0,0|0,0,1]=3 33 B5R0.3 O=C[C@H](O)CO YMDB00575 [1,1,0,0,0,0|1,0,0]=3 34 B7R0.3 CCC(=O)CCSC YMDB01450 [0,2,0,0,0,0|1,0,1]=4 35 B7R0.3 COC(=O)CCSC YMDB01750 [0,2,0,0,0,0|1,0,1]=4 36 B7R0.5 CCCC(O)C(=O)O YMDB01559 [0,2,0,0,0,0|0,0,2]=4 37 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [0,2,0,0,0,0|0,0,2]=4 38 B7R0.5 NC(CCS)C(=O)O YMDB00371 [0,2,0,0,0,0|1,0,1]=4 39 B7R0.5 N[C@@H](CC=O)C(=O)O YMDB00034 [0,2,0,0,0,0|1,0,0]=3 40 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [0,2,0,0,0,0|1,0,1]=4 41 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [0,2,0,0,0,0|1,0,1]=4 42 B7R0.4 CC(=O)NCCC=O YMDB00315 [0,2,0,0,0,0|0,0,1]=3 43 B7R0.4 CCCCCC(=O)O YMDB01424 [0,2,0,0,0,0|0,0,2]=4 44 B7R0.4 CCCCCC(C)=O YMDB01337 [0,2,0,0,0,0|0,0,2]=4 45 B7R0.4 C\C=C\C=C\C(=O)O YMDB01784 [0,2,0,0,0,0|0,0,2]=4 46 B7R0.6 O=C(O)CCC(=O)O YMDB00338 [0,2,0,0,0,0|1,0,0]=3 47 B7R0.1 CCCCCCC=O YMDB01704 [0,2,0,0,0,0|0,0,2]=4 48 B7R0.1 CCCC\C=C\C=O YMDB01706 [0,2,0,0,0,0|0,0,2]=4 49 B5R1.1 C1=CSC=C1 YMDB01792 [1,0,0,1,0,0|0,1,1]=4 50 B7R1.1 O=CC1=CC=CO1 YMDB01459 [0,1,0,1,0,0|0,0,2]=4 51 B7R1.4 CC1SCCC1=O YMDB01467 [0,1,0,1,0,0|0,0,2]=4