0 B5R0.2 NCCCCN T22213 [0,0,0,0,0,0|2,0,0]=2 1 B4R0.2 CSSSC T8034 [1,0,0,0,0,0|3,0,0]=4 2 B6R0.1 COC(=O)CCN T8097 [0,1,0,0,0,0|2,0,1]=4 3 B6R0.4 C#CCCC(=O)O T0580 [0,1,0,0,0,0|0,0,3]=4 4 B6R0.4 CSCCC(=O)O T5285 [0,1,0,0,0,0|1,0,1]=3 5 B6R0.4 NCCCC(=O)O T0508 [0,1,0,0,0,0|1,0,1]=3 6 B6R0.6 CC\C=C/CCO T22295 [0,1,0,0,0,0|0,0,1]=2 7 B6R0.6 COCCCCO T7022 [0,1,0,0,0,0|0,0,0]=1 8 B6R0.6 ClCCNCCCl T0565 [0,1,0,0,0,0|2,0,0]=3 9 B6R0.6 NCCCCCN T4895 [0,1,0,0,0,0|1,0,0]=2 10 B3R0.1 NCCO T22327 [2,0,0,0,0,0|1,0,0]=3 11 B3R0.1 NCCS T1080 [2,0,0,0,0,0|1,1,0]=4 12 B3R0.1 NCCS T6460 [2,0,0,0,0,0|1,1,0]=4 13 B5R0.1 CC(C)=CCO T4747 [1,1,0,0,0,0|0,0,2]=4 14 B5R0.1 CC(C)\C=N\O T4930 [1,1,0,0,0,0|1,0,1]=4 15 B5R0.1 CCCC(=O)[O-] T1393 [1,1,0,0,0,0|0,0,2]=4 16 B5R0.1 CNCC(=O)O T6975 [1,1,0,0,0,0|1,0,1]=4 17 B5R0.1 C[C@@H](O)CCO T19538 [1,1,0,0,0,0|0,0,0]=2 18 B5R0.1 NCCC(=O)O T0627 [1,1,0,0,0,0|1,0,1]=4 19 B5R0.1 NCCS(=O)O T5225 [1,1,0,0,0,0|2,0,0]=4 20 B5R0.3 CCC(C)C=O T5090 [1,1,0,0,0,0|0,0,2]=4 21 B5R0.3 O=CC(O)CO T4918 [1,1,0,0,0,0|1,0,1]=4 22 B5R0.3 OCC(O)CO T4776 [1,1,0,0,0,0|1,0,0]=3 23 B5R0.3 OCC(S)CS T0781 [1,1,0,0,0,0|1,0,0]=3 24 B7R0.2 CC(C)C[C@H](N)CO T5652 [0,2,0,0,0,0|0,0,0]=2 25 B7R0.2 NCC(O)CC(=O)O T0028 [0,2,0,0,0,0|1,0,1]=4 26 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,2,0,0,0,0|1,0,1]=4 27 B7R0.3 COC(=O)CCCN T22364 [0,2,0,0,0,0|1,0,1]=4 28 B7R0.5 CCCC(=O)C(=O)O T13484 [0,2,0,0,0,0|0,0,2]=4 29 B7R0.5 CCCC(C)C(=O)O T5685 [0,2,0,0,0,0|0,0,1]=3 30 B7R0.5 CCCC(N)C(=O)O T11054 [0,2,0,0,0,0|0,0,1]=3 31 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,2,0,0,0,0|0,0,1]=3 32 B7R0.5 CNC[C@H](N)C(=O)O T22911 [0,2,0,0,0,0|1,0,1]=4 33 B7R0.5 CSC[C@H](N)C(=O)O T8072 [0,2,0,0,0,0|1,0,1]=4 34 B7R0.5 NC(CCS)C(=O)O T4863 [0,2,0,0,0,0|1,0,1]=4 35 B7R0.5 NCC[C@H](N)C(=O)O T7595 [0,2,0,0,0,0|1,0,1]=4 36 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,2,0,0,0,0|1,0,1]=4 37 B7R0.10 OC[C@@H](O)[C@H](O)CO T5218 [0,2,0,0,0,0|1,0,0]=3 38 B7R0.10 OC[C@H](O)[C@H](O)CO T0583 [0,2,0,0,0,0|1,0,0]=3 39 B7R0.10 O[C@@H](CS)[C@@H](O)CS T5370 [0,2,0,0,0,0|1,1,0]=4 40 B7R0.10 O[C@H](CS)[C@@H](O)CS T19299 [0,2,0,0,0,0|1,1,0]=4 41 B7R0.4 CCCCCC(C)N T0359 [0,2,0,0,0,0|1,0,0]=3 42 B7R0.4 NCCCCC(=O)O T5089 [0,2,0,0,0,0|0,0,1]=3 43 B7R0.6 CC(=O)CCC(=O)O T5551 [0,2,0,0,0,0|0,0,2]=4 44 B7R0.8 C[P@@](=O)(O)CCCN T23368 [0,2,0,0,0,0|2,0,0]=4 45 B7R0.8 NCCCS(=O)(=O)O T0883 [0,2,0,0,0,0|2,0,0]=4 46 B7R0.1 CSCCCN=C=S T7873 [0,2,0,0,0,0|0,1,1]=4 47 B7R0.1 NCCCNCCS TQ0133 [0,2,0,0,0,0|0,1,0]=3 48 B5R1.3 ClCC1CO1 T6344 [1,0,0,1,0,0|1,0,0]=3 49 B5R1.3 ClCC1CO1 T6666 [1,0,0,1,0,0|1,0,0]=3 50 B5R1.3 N#CC1CC1 T0536 [1,0,0,1,0,0|1,0,1]=4 51 B7R1.3 NN1CCCCC1 T0533 [0,1,0,1,0,0|1,0,0]=3 52 B7R1.3 O=C1CCCCO1 T4821 [0,1,0,1,0,0|0,0,1]=3 53 B7R1.18 O=C(O)C1CCN1 T8100 [0,1,0,1,0,0|1,0,1]=4