0 B8R0.4 CCCCCCCC=O C01545 [0,0,0,0,0,0|1,0,0]=1 1 B8R0.4 CCCCCCCCN C01740 [0,0,0,0,0,0|1,0,1]=2 2 B8R0.4 CCCCCCCCO C00756 [0,0,0,0,0,0|1,0,1]=2 3 B8R0.4 CCCCC\C=C\C=O C21138 [0,0,0,0,0,0|1,0,2]=3 4 B8R0.4 CSCCCC\C=N\O C17245 [0,0,0,0,0,0|3,0,1]=4 5 B8R0.4 NCCCNCCCN C03375 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.1 CCCCCCC=O C14390 [1,0,0,0,0,0|1,0,0]=2 7 B7R0.1 CCCCCCCC C01387 [1,0,0,0,0,0|0,0,1]=2 8 B7R0.1 CCCCOCCO C19355 [1,0,0,0,0,0|2,0,0]=3 9 B7R0.1 CCCSSCCC C08373 [1,0,0,0,0,0|2,0,1]=4 10 B7R0.1 NCCCNCCS C07651 [1,0,0,0,0,0|3,0,0]=4 11 B9R0.2 CCCCCCCC(=O)O C06423 [0,1,0,0,0,0|1,0,0]=2 12 B9R0.2 O=C(O)CCCCCCS C16593 [0,1,0,0,0,0|2,0,0]=3 13 B9R0.2 O=CCCCCCC(=O)O C16590 [0,1,0,0,0,0|2,0,1]=4 14 B9R0.45 CCCCCCCCCO C14696 [0,1,0,0,0,0|0,0,2]=3 15 B9R0.45 CC\C=C/CC\C=C\C=O C08499 [0,1,0,0,0,0|0,0,3]=4 16 B9R0.45 CSCCCCC\C=N\O C17246 [0,1,0,0,0,0|2,0,0]=3 17 B9R0.45 NCCCCNCCCN C00315 [0,1,0,0,0,0|2,0,1]=4 18 B9R0.45 OCCCCCCCCO C14218 [0,1,0,0,0,0|1,0,1]=3 19 B9R0.46 CCCCCCC(O)CO C14273 [0,1,0,0,0,0|1,0,1]=3 20 B9R1.5 CC1CCCCOC1=O C10976 [0,0,0,1,0,0|2,0,0]=3 21 B9R1.5 N[C@@H]1CCCCNC1=O C05328 [0,0,0,1,0,0|3,0,0]=4 22 B9R1.5 N[C@H]1CCCCNC1=O C02837 [0,0,0,1,0,0|3,0,0]=4 23 B9R1.5 O=C1OCCCCC1O C12314 [0,0,0,1,0,0|3,0,0]=4 24 B9R1.8 CCCC1=NCCCC1 C10138 [0,0,0,1,0,0|1,0,2]=4 25 B9R1.8 CCC[C@H]1CCCCN1 C06523 [0,0,0,1,0,0|1,0,1]=3 26 B9R1.8 O=CNC1CCCCC1 C11519 [0,0,0,1,0,0|2,0,0]=3 27 B6R0.6 CCCCCCN C08306 [2,0,0,0,0,0|1,0,0]=3 28 B6R0.6 CCCCOC=O C21713 [2,0,0,0,0,0|2,0,0]=4 29 B6R0.6 CNCCCC=O C10974 [2,0,0,0,0,0|2,0,0]=4 30 B6R0.6 CNCCCCN C02723 [2,0,0,0,0,0|2,0,0]=4 31 B6R0.6 NCCCCC=O C12455 [2,0,0,0,0,0|2,0,0]=4 32 B6R0.6 NCCCCCN C01672 [2,0,0,0,0,0|2,0,0]=4 33 B8R0.6 C=CC(=O)OCCCC C10921 [1,1,0,0,0,0|1,0,1]=4 34 B8R0.6 C=CC(O)CCCCC C14272 [1,1,0,0,0,0|0,0,0]=2 35 B8R0.6 CCCCCC(=O)CC C17145 [1,1,0,0,0,0|0,0,2]=4 36 B8R0.6 CCCCCC(O)CC C17144 [1,1,0,0,0,0|0,0,1]=3 37 B8R0.6 OCCCCC(O)CO C20334 [1,1,0,0,0,0|2,0,0]=4 38 B8R0.7 CCCCCCC(=O)O C17714 [1,1,0,0,0,0|1,0,0]=3 39 B8R0.7 NCCCCCC(=O)O C02378 [1,1,0,0,0,0|2,0,0]=4 40 B8R0.7 O=C(O)CCCCCO C06103 [1,1,0,0,0,0|2,0,0]=4 41 B10R0.4 CCCCCCCCC(=O)O C01601 [0,2,0,0,0,0|0,0,1]=3 42 B10R0.6 CCCCCC(O)CC(=O)O C20793 [0,2,0,0,0,0|1,0,0]=3 43 B10R0.74 [*]NC(=O)CCCCCCC C16236 [0,2,0,0,0,0|1,0,0]=3 44 B10R0.74 [*]SC(=O)CCCCCCC C05752 [0,2,0,0,0,0|1,0,0]=3 45 B10R0.75 CNCCCC[C@H](N)C(=O)O C02728 [0,2,0,0,0,0|2,0,0]=4 46 B10R0.75 CSCCCC[C@H](N)C(=O)O C17217 [0,2,0,0,0,0|2,0,0]=4 47 B10R0.91 CCCCCC(O)\C=C\C=O C21642 [0,2,0,0,0,0|0,0,1]=3 48 B10R0.71 CCCCCCCCCC=O C12307 [0,2,0,0,0,0|0,0,1]=3 49 B10R0.71 CCCCCCCCCCO C01633 [0,2,0,0,0,0|0,0,2]=4 50 B10R0.71 CSCCCCCC\C=N\O C17249 [0,2,0,0,0,0|1,0,0]=3 51 B10R0.71 NCCCCCNCCCN C16565 [0,2,0,0,0,0|1,0,1]=4 52 B10R0.71 NCCCCNCCCCN C06366 [0,2,0,0,0,0|1,0,1]=4 53 B8R1.2 C=CC1CC=CCC1 C19310 [1,0,0,1,0,0|0,0,2]=4 54 B8R1.2 [C-]#[N+]C1CCCCC1 C11520 [1,0,0,1,0,0|1,0,1]=4 55 B8R1.5 O=C1CCCCC1O C01147 [1,0,0,1,0,0|2,0,0]=4 56 B8R1.5 O[C@@H]1CCCC[C@H]1O C03739 [1,0,0,1,0,0|2,0,0]=4 57 B8R1.5 O[C@H]1CCCC[C@H]1O C12313 [1,0,0,1,0,0|2,0,0]=4 58 B8R1.22 O=C1CCCCCN1 C06593 [1,0,0,1,0,0|2,0,0]=4 59 B8R1.22 O=C1CCCCCO1 C01880 [1,0,0,1,0,0|2,0,0]=4 60 B10R1.10 C\C=C\[C@H]1CCC[C@@H](C)N1 C10165 [0,1,0,1,0,0|0,0,2]=4 61 B10R1.18 CC(=O)CC1CCCCN1 C06182 [0,1,0,1,0,0|1,0,1]=4 62 B10R1.18 CC(=O)OC1CCCCC1 C12297 [0,1,0,1,0,0|1,0,1]=4 63 B10R1.64 CC(=O)C[C@@H]1CCCN1C C11359 [0,1,0,1,0,0|1,0,1]=4 64 B10R1.64 CC(=O)C[C@H]1CCCN1C C06179 [0,1,0,1,0,0|1,0,1]=4 65 B10R1.64 C[C@@H](O)C[C@H]1CCCN1C C10152 [0,1,0,1,0,0|1,0,1]=4 66 B10R1.348 O=C(O)C1CCCCCC1 C12104 [0,1,0,1,0,0|1,0,0]=3 67 B10R1.4 CCC[C@H]1CCCCN1C C10159 [0,1,0,1,0,0|0,0,2]=4 68 B10R1.1 CCC[C@H]1CC[C@H](O)CN1 C10168 [0,1,0,1,0,0|1,0,1]=4 69 B10R1.15 [C@H]1([C@H](O)CC)CCCCN1 C19983 [0,1,0,1,0,0|1,0,1]=4