0 B8R0.4 CCCCCCCC=O C01545 [0,0,0,0,0,0|0,0,0]=0 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|0,0,2]=2 3 B8R0.4 CCCCC\C=C\C=O C21138 [0,0,0,0,0,0|0,0,2]=2 4 B8R0.4 CSCCCC\C=N\O C17245 [0,0,0,0,0,0|2,0,2]=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|0,0,0]=1 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|1,0,1]=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|2,1,0]=4 11 B9R0.2 CCCCCCCC(=O)O C06423 [0,1,0,0,0,0|0,0,0]=1 12 B9R0.2 CC\C=C/CCOC(C)=O C19757 [0,1,0,0,0,0|1,0,2]=4 13 B9R0.2 O=C(O)CCCCCCS C16593 [0,1,0,0,0,0|1,0,0]=2 14 B9R0.2 O=CCCCCCC(=O)O C16590 [0,1,0,0,0,0|1,0,1]=3 15 B9R0.45 CCCCCCCCCO C14696 [0,1,0,0,0,0|0,0,2]=3 16 B9R0.45 CC\C=C/CC\C=C\C=O C08499 [0,1,0,0,0,0|0,0,3]=4 17 B9R0.45 CC\C=C/C\C=C/CC=O C16323 [0,1,0,0,0,0|0,0,3]=4 18 B9R0.45 CSCCCCC\C=N\O C17246 [0,1,0,0,0,0|1,0,1]=3 19 B9R0.45 NCCCCNCCCN C00315 [0,1,0,0,0,0|2,0,1]=4 20 B9R0.45 OCCCCCCCCO C14218 [0,1,0,0,0,0|0,0,2]=3 21 B9R0.46 CCCCCCC(O)CO C14273 [0,1,0,0,0,0|0,0,2]=3 22 B9R1.5 CC1CCCCOC1=O C10976 [0,0,0,1,0,0|1,0,0]=2 23 B9R1.5 N[C@@H]1CCCCNC1=O C05328 [0,0,0,1,0,0|2,0,0]=3 24 B9R1.5 N[C@H]1CCCCNC1=O C02837 [0,0,0,1,0,0|2,0,0]=3 25 B9R1.5 O=C1OCCCCC1O C12314 [0,0,0,1,0,0|2,0,0]=3 26 B9R1.8 CCCC1=NCCCC1 C10138 [0,0,0,1,0,0|1,0,2]=4 27 B9R1.8 CCC[C@H]1CCCCN1 C06523 [0,0,0,1,0,0|1,0,1]=3 28 B9R1.8 O=CNC1CCCCC1 C11519 [0,0,0,1,0,0|1,0,0]=2 29 B6R0.6 CCCCCCN C08306 [2,0,0,0,0,0|1,0,0]=3 30 B6R0.6 CCCCOC=O C21713 [2,0,0,0,0,0|1,0,0]=3 31 B6R0.6 CCC\C=C\C=O C08497 [2,0,0,0,0,0|0,0,2]=4 32 B6R0.6 CC\C=C/CC=O C16310 [2,0,0,0,0,0|0,0,2]=4 33 B6R0.6 CNCCCC=O C10974 [2,0,0,0,0,0|1,0,0]=3 34 B6R0.6 CNCCCCN C02723 [2,0,0,0,0,0|2,0,0]=4 35 B6R0.6 NCCCCC=O C12455 [2,0,0,0,0,0|1,0,0]=3 36 B6R0.6 NCCCCCN C01672 [2,0,0,0,0,0|2,0,0]=4 37 B6R0.6 O=CCCCC=O C12518 [2,0,0,0,0,0|1,0,1]=4 38 B8R0.6 C=CC(O)CCCCC C14272 [1,1,0,0,0,0|0,0,1]=3 39 B8R0.6 CCCCCC(=O)CC C17145 [1,1,0,0,0,0|0,0,2]=4 40 B8R0.6 CCCCCC(O)CC C17144 [1,1,0,0,0,0|0,0,1]=3 41 B8R0.6 OCCCCC(O)CO C20334 [1,1,0,0,0,0|1,0,1]=4 42 B8R0.7 CC(=O)NCCCC=O C05936 [1,1,0,0,0,0|1,0,1]=4 43 B8R0.7 CC(=O)NCCCCN C02714 [1,1,0,0,0,0|2,0,0]=4 44 B8R0.7 CCCCCCC(=O)O C17714 [1,1,0,0,0,0|0,0,0]=2 45 B8R0.7 NCCCCCC(=O)O C02378 [1,1,0,0,0,0|1,0,0]=3 46 B8R0.7 NCCCCNC(N)=O C00436 [1,1,0,0,0,0|2,0,0]=4 47 B8R0.7 O=C(O)CCCCCO C06103 [1,1,0,0,0,0|1,0,0]=3 48 B8R0.7 O=CCCCCC(=O)O C06102 [1,1,0,0,0,0|1,0,1]=4 49 B10R0.3 CC(C)=CCCC(C)CC=O C17384 [0,2,0,0,0,0|0,0,2]=4 50 B10R0.3 CC(C)=CCC[C@@H](C)CC=O C09848 [0,2,0,0,0,0|0,0,2]=4 51 B10R0.3 CC(C)=CCC[C@H](C)CC=O C11384 [0,2,0,0,0,0|0,0,2]=4 52 B10R0.4 CCCCCCCCC(=O)O C01601 [0,2,0,0,0,0|0,0,0]=2 53 B10R0.6 CCCCCC(O)CC(=O)O C20793 [0,2,0,0,0,0|0,0,0]=2 54 B10R0.74 [*]NC(=O)CCCCCCC C16236 [0,2,0,0,0,0|0,0,0]=2 55 B10R0.74 [*]SC(=O)CCCCCCC C05752 [0,2,0,0,0,0|0,0,0]=2 56 B10R0.74 [*]SC(=O)\C=C\CCCCC C05751 [0,2,0,0,0,0|0,0,2]=4 57 B10R0.75 CNCCCC[C@H](N)C(=O)O C02728 [0,2,0,0,0,0|1,0,0]=3 58 B10R0.75 CSCCCCC(=O)C(=O)O C17216 [0,2,0,0,0,0|1,0,1]=4 59 B10R0.75 CSCCCC[C@H](N)C(=O)O C17217 [0,2,0,0,0,0|1,0,0]=3 60 B10R0.75 N[C@@H](CCCCNO)C(=O)O C01028 [0,2,0,0,0,0|2,0,0]=4 61 B10R0.97 CC(=O)NCCCCC(=O)O C03087 [0,2,0,0,0,0|1,0,1]=4 62 B10R0.97 O=C(O)CCCCCC(=O)O C02656 [0,2,0,0,0,0|1,0,1]=4 63 B10R0.91 CCCCCC(O)\C=C\C=O C21642 [0,2,0,0,0,0|0,0,1]=3 64 B10R0.71 CCCCCCCCCC=O C12307 [0,2,0,0,0,0|0,0,0]=2 65 B10R0.71 CCCCCCCCCCO C01633 [0,2,0,0,0,0|0,0,2]=4 66 B10R0.71 CSCCCCCC\C=N\O C17249 [0,2,0,0,0,0|0,0,1]=3 67 B10R0.71 NCCCCCNCCCN C16565 [0,2,0,0,0,0|1,0,1]=4 68 B10R0.71 NCCCCNCCCCN C06366 [0,2,0,0,0,0|1,0,1]=4 69 B8R1.2 O=NN1CCCCC1 C19284 [1,0,0,1,0,0|2,0,0]=4 70 B8R1.2 [C-]#[N+]C1CCCCC1 C11520 [1,0,0,1,0,0|1,0,1]=4 71 B8R1.5 O=C1CCCCC1=O C06105 [1,0,0,1,0,0|1,0,1]=4 72 B8R1.5 O=C1CCCCC1O C01147 [1,0,0,1,0,0|1,0,0]=3 73 B8R1.5 O[C@@H]1CCCC[C@H]1O C03739 [1,0,0,1,0,0|1,0,1]=4 74 B8R1.5 O[C@H]1CCCC[C@H]1O C12313 [1,0,0,1,0,0|1,0,1]=4 75 B8R1.22 O=C1CCCCCN1 C06593 [1,0,0,1,0,0|1,0,0]=3 76 B8R1.22 O=C1CCCCCO1 C01880 [1,0,0,1,0,0|1,0,0]=3 77 B10R1.10 C\C=C\[C@H]1CCC[C@@H](C)N1 C10165 [0,1,0,1,0,0|1,0,1]=4 78 B10R1.18 CC(=O)CC1CCCCN1 C06182 [0,1,0,1,0,0|1,0,0]=3 79 B10R1.18 CC(=O)OC1CCCCC1 C12297 [0,1,0,1,0,0|1,0,0]=3 80 B10R1.64 CC(=O)C[C@@H]1CCCN1C C11359 [0,1,0,1,0,0|1,0,0]=3 81 B10R1.64 CC(=O)C[C@H]1CCCN1C C06179 [0,1,0,1,0,0|1,0,0]=3 82 B10R1.64 C[C@@H](O)C[C@H]1CCCN1C C10152 [0,1,0,1,0,0|2,0,0]=4 83 B10R1.348 O=C(O)C1CCCCCC1 C12104 [0,1,0,1,0,0|0,0,0]=2 84 B10R1.4 CCC[C@H]1CCCCN1C C10159 [0,1,0,1,0,0|1,0,1]=4 85 B10R1.1 CCC[C@H]1CC[C@H](O)CN1 C10168 [0,1,0,1,0,0|1,0,1]=4 86 B10R1.15 [C@H]1([C@H](O)CC)CCCCN1 C19983 [0,1,0,1,0,0|1,0,1]=4 87 B10R1.149 [*]CC([*])N1CCCC1=O C08043 [0,1,0,1,0,0|2,0,0]=4 88 B10R1.149 [*]CC([*])N1CCCC1=O C19509 [0,1,0,1,0,0|2,0,0]=4