0 B7R1.3 NC1CCCCC1 C00571 [0,0,0,0,0,0|0,0,0]=0 1 B7R1.3 O=C1C=CCCC1 C02395 [0,0,0,0,0,0|1,0,3]=4 2 B7R1.3 O=C1CCCCC1 C00414 [0,0,0,0,0,0|1,0,1]=2 3 B7R1.3 O=C1CCCCO1 C02240 [0,0,0,0,0,0|2,0,1]=3 4 B7R1.3 OC1CCCCC1 C00854 [0,0,0,0,0,0|1,0,0]=1 5 B6R1.1 C1=NCCCC1 C06181 [1,0,0,0,0,0|1,0,1]=3 6 B6R1.1 C1CCCCC1 C11249 [1,0,0,0,0,0|0,0,0]=1 7 B6R1.1 C1CCNCC1 C01746 [1,0,0,0,0,0|1,0,0]=2 8 B6R1.1 C1CNCCN1 C07973 [1,0,0,0,0,0|2,0,0]=3 9 B6R1.1 C1CNCCN1 C12839 [1,0,0,0,0,0|2,0,0]=3 10 B6R1.1 C1COCCN1 C14452 [1,0,0,0,0,0|2,0,0]=3 11 B6R1.1 C1COCCO1 C14440 [1,0,0,0,0,0|2,0,0]=3 12 B6R1.1 C1CSCCS1 C01871 [1,0,0,0,0,0|2,0,0]=3 13 B8R1.2 C=CC1CC=CCC1 C19310 [0,1,0,0,0,0|1,0,2]=4 14 B8R1.2 O=NN1CCCCC1 C19284 [0,1,0,0,0,0|1,0,1]=3 15 B8R1.2 O=NN1CCOCC1 C19283 [0,1,0,0,0,0|2,0,1]=4 16 B8R1.2 [C-]#[N+]C1CCCCC1 C11520 [0,1,0,0,0,0|0,0,1]=2 17 B8R1.3 O=C1CCC(=O)CC1 C08063 [0,1,0,0,0,0|1,0,2]=4 18 B8R1.4 O=C1CCCC(=O)C1 C01066 [0,1,0,0,0,0|1,0,2]=4 19 B8R1.4 O=C1CCCC(O)C1 C03228 [0,1,0,0,0,0|1,0,1]=3 20 B8R1.5 O=C1CCCCC1=O C06105 [0,1,0,0,0,0|1,0,2]=4 21 B8R1.5 O=C1CCCCC1O C01147 [0,1,0,0,0,0|1,0,1]=3 22 B8R1.5 O[C@@H]1CCCC[C@H]1O C03739 [0,1,0,0,0,0|1,0,0]=2 23 B8R1.5 O[C@@H]1CSSC[C@@H]1O C06484 [0,1,0,0,0,0|3,0,0]=4 24 B8R1.5 O[C@H]1CCCC[C@H]1O C12313 [0,1,0,0,0,0|1,0,0]=2 25 B8R1.5 O[C@H]1CSSC[C@@H]1O C01119 [0,1,0,0,0,0|3,0,0]=4 26 B8R1.72 C[N+]1(C)CCCCC1 C18475 [0,1,0,0,0,0|2,0,0]=3 27 B6R0.4 CC(C)CCC=O C02373 [0,0,1,0,0,0|2,0,1]=4 28 B6R0.4 CCCCC(=O)O C00803 [0,0,1,0,0,0|2,0,1]=4 29 B6R0.4 CCCCC(N)=O C01842 [0,0,1,0,0,0|1,0,1]=3 30 B6R0.4 CCCOC(N)=O C19514 [0,0,1,0,0,0|2,0,1]=4 31 B6R0.6 CCCCCCN C08306 [0,0,1,0,0,0|0,0,0]=1 32 B6R0.6 CCCCOC=O C21713 [0,0,1,0,0,0|2,0,1]=4 33 B6R0.6 CC\C=C/CCO C08492 [0,0,1,0,0,0|1,0,2]=4 34 B6R0.6 CNCCCC=O C10974 [0,0,1,0,0,0|2,0,1]=4 35 B6R0.6 CNCCCCN C02723 [0,0,1,0,0,0|1,0,0]=2 36 B6R0.6 ClCCNCCCl C16552 [0,0,1,0,0,0|3,0,0]=4 37 B6R0.6 ClCCOCCCl C14688 [0,0,1,0,0,0|3,0,0]=4 38 B6R0.6 ClCCSCCCl C19164 [0,0,1,0,0,0|3,0,0]=4 39 B6R0.6 NCCCCC=O C12455 [0,0,1,0,0,0|1,0,1]=3 40 B6R0.6 NCCCCCN C01672 [0,0,1,0,0,0|1,0,0]=2 41 B6R0.6 OCCNCCO C06772 [0,0,1,0,0,0|3,0,0]=4 42 B6R0.6 OCCOCCO C14689 [0,0,1,0,0,0|3,0,0]=4 43 B6R1.2 CC1=NCCC1 C20808 [0,0,0,0,1,0|2,0,1]=4 44 B6R1.2 C[C@@H]1CCCN1 C20809 [0,0,0,0,1,0|2,0,0]=3 45 B6R1.2 C[N+]1=CCCC1 C06178 [0,0,0,0,1,0|2,0,1]=4 46 B6R1.2 O=C1CCCC1 C00557 [0,0,0,0,1,0|1,0,1]=3 47 B6R1.2 O=C1CCCO1 C01770 [0,0,0,0,1,0|2,0,1]=4 48 B6R1.2 OC1CCCC1 C02020 [0,0,0,0,1,0|1,0,0]=2 49 B8R1.22 O=C1CCCCCN1 C06593 [0,0,0,0,0,1|1,0,1]=3 50 B8R1.22 O=C1CCCCCO1 C01880 [0,0,0,0,0,1|1,0,1]=3 51 B5R0.1 CC(C)CCN C02640 [1,0,1,0,0,0|2,0,0]=4 52 B5R0.1 CC(C)CCO C07328 [1,0,1,0,0,0|2,0,0]=4 53 B5R0.1 CC(O)CCO C20335 [1,0,1,0,0,0|2,0,0]=4 54 B5R0.1 CCCC(C)=O C01949 [1,0,1,0,0,0|1,0,1]=4 55 B5R0.2 CCCCCC C11271 [1,0,1,0,0,0|0,0,0]=2 56 B5R0.2 CCCCCO C16834 [1,0,1,0,0,0|1,0,0]=3 57 B5R0.2 CCNNCC C19227 [1,0,1,0,0,0|2,0,0]=4 58 B5R0.2 CCOCCO C14687 [1,0,1,0,0,0|2,0,0]=4 59 B5R0.2 CSCCCN C03354 [1,0,1,0,0,0|1,0,0]=3 60 B5R0.2 NCCCC=O C00555 [1,0,1,0,0,0|1,0,1]=4 61 B5R0.2 NCCCC=O C02903 [1,0,1,0,0,0|1,0,1]=4 62 B5R0.2 NCCCCN C00134 [1,0,1,0,0,0|1,0,0]=3 63 B5R0.2 NCCCCN C02896 [1,0,1,0,0,0|1,0,0]=3 64 B7R0.5 CCC[C@@H](N)C(=O)O C01799 [0,1,1,0,0,0|1,0,1]=4 65 B7R0.5 CCC[C@H](N)C(=O)O C01826 [0,1,1,0,0,0|1,0,1]=4 66 B7R0.10 CCC(=O)C(O)CC C02948 [0,1,1,0,0,0|1,0,1]=4 67 B7R0.4 CCCCCC(C)=O C08380 [0,1,1,0,0,0|1,0,1]=4 68 B7R0.4 CCCCOC(C)=O C12304 [0,1,1,0,0,0|1,0,1]=4 69 B7R0.4 NCCCCC(N)=O C00990 [0,1,1,0,0,0|1,0,1]=4 70 B7R0.1 CCCCCCC=O C14390 [0,1,1,0,0,0|1,0,0]=3 71 B7R0.1 CCCCCCCC C01387 [0,1,1,0,0,0|1,0,0]=3 72 B7R0.1 CCCCOCCO C19355 [0,1,1,0,0,0|1,0,0]=3 73 B7R0.1 CCCSSCCC C08373 [0,1,1,0,0,0|2,0,0]=4 74 B7R0.1 NCCCNCCS C07651 [0,1,1,0,0,0|1,0,0]=3 75 B7R1.1 O=NN1CCCC1 C19285 [0,1,0,0,1,0|1,0,1]=4 76 B7R1.4 NC1CCOC1=O C02926 [0,1,0,0,1,0|1,0,1]=4 77 B7R1.4 N[C@H]1CCOC1=O C19777 [0,1,0,0,1,0|1,0,1]=4 78 B9R1.5 CC1CCCCOC1=O C10976 [0,1,0,0,0,1|1,0,1]=4 79 B9R1.5 N[C@@H]1CCCCNC1=O C05328 [0,1,0,0,0,1|0,0,1]=3 80 B9R1.5 N[C@H]1CCCCNC1=O C02837 [0,1,0,0,0,1|0,0,1]=3 81 B9R1.5 O=C1OCCCCC1O C12314 [0,1,0,0,0,1|1,0,1]=4 82 B9R1.48 O=C1CCCCC(O)O1 C03241 [0,1,0,0,0,1|1,0,1]=4 83 B9R1.6 NC(=O)[C@@H]1CCCCN1 C19809 [0,2,0,0,0,0|1,0,0]=3 84 B9R1.6 NC(=O)[C@@H]1CNCCN1 C19782 [0,2,0,0,0,0|2,0,0]=4 85 B9R1.6 NC(=O)[C@H]1CNCCN1 C19778 [0,2,0,0,0,0|2,0,0]=4 86 B9R1.6 O=C(O)C1CCCCC1 C09822 [0,2,0,0,0,0|1,0,0]=3 87 B9R1.6 O=C(O)[C@@H]1CCCCN1 C00408 [0,2,0,0,0,0|2,0,0]=4 88 B9R1.8 CCC[C@H]1CCCCN1 C06523 [0,2,0,0,0,0|2,0,0]=4 89 B9R1.8 O=CNC1CCCCC1 C11519 [0,2,0,0,0,0|0,0,0]=2 90 B9R1.69 O[C@@H]1C[C@@H](O)[C@@H](O)CO1 C02783 [0,2,0,0,0,0|2,0,0]=4 91 B9R1.69 O[C@@H]1C[C@H](O)[C@H](O)CO1 C08347 [0,2,0,0,0,0|2,0,0]=4 92 B5R1.1 C1=NCCC1 C15668 [1,0,0,0,1,0|1,0,1]=4