0 B9R0.2 CCCCCCCC(=O)O C06423 [0,0,0,0,0,0|0,0,0]=0 1 B9R0.2 CC\C=C/CCOC(C)=O C19757 [0,0,0,0,0,0|2,0,2]=4 2 B9R0.2 O=C(O)CCCCCCS C16593 [0,0,0,0,0,0|1,0,0]=1 3 B9R0.2 O=CCCCCCC(=O)O C16590 [0,0,0,0,0,0|1,0,1]=2 4 B8R0.4 CCCCCCCC=O C01545 [1,0,0,0,0,0|0,0,0]=1 5 B8R0.4 CCCCCCCCN C01740 [1,0,0,0,0,0|1,0,1]=3 6 B8R0.4 CCCCCCCCO C00756 [1,0,0,0,0,0|0,0,1]=2 7 B8R0.4 CCCCC\C=C\C=O C21138 [1,0,0,0,0,0|0,0,2]=3 8 B8R0.4 CSCCCC\C=N\O C17245 [1,0,0,0,0,0|2,0,1]=4 9 B8R0.7 CC(=O)NCCCCN C02714 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.7 CCCCCCC(=O)O C17714 [1,0,0,0,0,0|0,0,0]=1 11 B8R0.7 NCCCCCC(=O)O C02378 [1,0,0,0,0,0|1,0,0]=2 12 B8R0.7 NCCCCNC(N)=O C00436 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.7 O=C(O)CCCCCO C06103 [1,0,0,0,0,0|1,0,0]=2 14 B8R0.7 O=CCCCCC(=O)O C06102 [1,0,0,0,0,0|1,0,1]=3 15 B10R0.4 CCCCCCCCC(=O)O C01601 [0,1,0,0,0,0|0,0,0]=1 16 B10R0.6 CCCCCC(O)CC(=O)O C20793 [0,1,0,0,0,0|0,0,0]=1 17 B10R0.74 [*]NC(=O)CCCCCCC C16236 [0,1,0,0,0,0|1,0,0]=2 18 B10R0.74 [*]SC(=O)CCCCCCC C05752 [0,1,0,0,0,0|0,1,0]=2 19 B10R0.74 [*]SC(=O)\C=C\CCCCC C05751 [0,1,0,0,0,0|0,1,2]=4 20 B10R0.75 CNCCCC[C@H](N)C(=O)O C02728 [0,1,0,0,0,0|1,0,0]=2 21 B10R0.75 CSCCCCC(=O)C(=O)O C17216 [0,1,0,0,0,0|1,0,1]=3 22 B10R0.75 CSCCCC[C@H](N)C(=O)O C17217 [0,1,0,0,0,0|1,0,0]=2 23 B10R0.75 N[C@@H](CCCCNO)C(=O)O C01028 [0,1,0,0,0,0|2,0,0]=3 24 B10R0.97 CC(=O)NCCCCC(=O)O C03087 [0,1,0,0,0,0|1,0,1]=3 25 B10R0.97 N=C(N)NCCCCC(=O)O C13688 [0,1,0,0,0,0|2,0,1]=4 26 B10R0.97 O=C(O)CCCCCC(=O)O C02656 [0,1,0,0,0,0|1,0,1]=3 27 B10R1.18 CC(=O)CC1CCCCN1 C06182 [0,0,0,1,0,0|2,0,0]=3 28 B10R1.18 CC(=O)OC1CCCCC1 C12297 [0,0,0,1,0,0|2,0,0]=3 29 B10R1.39 O=NN1CCC[C@H]1C(=O)O C19485 [0,0,0,1,0,0|3,0,0]=4 30 B10R1.64 CC(=O)C[C@@H]1CCCN1C C11359 [0,0,0,1,0,0|2,0,0]=3 31 B10R1.64 CC(=O)C[C@H]1CCCN1C C06179 [0,0,0,1,0,0|2,0,0]=3 32 B10R1.64 C[C@@H](O)C[C@H]1CCCN1C C10152 [0,0,0,1,0,0|2,0,1]=4 33 B10R1.348 O=C(O)C1CCCCCC1 C12104 [0,0,0,1,0,0|0,0,0]=1 34 B7R0.1 CCCCCCC=O C14390 [2,0,0,0,0,0|0,0,0]=2 35 B7R0.1 CCCCCCCC C01387 [2,0,0,0,0,0|0,0,1]=3 36 B7R0.1 CCCCOCCO C19355 [2,0,0,0,0,0|1,0,0]=3 37 B7R0.4 CCCCCC(=O)O C01585 [2,0,0,0,0,0|0,0,0]=2 38 B7R0.4 CCCCCC(C)=O C08380 [2,0,0,0,0,0|1,0,0]=3 39 B7R0.4 CCCCOC(C)=O C12304 [2,0,0,0,0,0|2,0,0]=4 40 B7R0.4 CNCCCC(=O)O C15987 [2,0,0,0,0,0|1,0,0]=3 41 B7R0.4 NCCCCC(=O)O C00431 [2,0,0,0,0,0|1,0,0]=3 42 B7R0.4 NCCCCC(N)=O C00990 [2,0,0,0,0,0|2,0,0]=4 43 B7R0.4 O=C(O)CCCCO C02804 [2,0,0,0,0,0|1,0,0]=3 44 B7R0.4 O=CCCCC(=O)O C03273 [2,0,0,0,0,0|1,0,1]=4 45 B7R0.4 [*]CCCCC(=O)[O-] C03129 [2,0,0,0,0,0|1,0,1]=4 46 B9R0.45 CCCCCCCCCO C14696 [1,1,0,0,0,0|0,0,1]=3 47 B9R0.45 CSCCCCC\C=N\O C17246 [1,1,0,0,0,0|1,0,0]=3 48 B9R0.45 OCCCCCCCCO C14218 [1,1,0,0,0,0|0,0,1]=3 49 B9R0.46 CCCCCCC(O)CO C14273 [1,1,0,0,0,0|0,0,1]=3 50 B9R0.4 CCCC\C(Br)=C\C(=O)O C13793 [1,1,0,0,0,0|0,0,2]=4 51 B9R0.4 NCCC[C@H](N)CC(=O)O C01142 [1,1,0,0,0,0|1,0,0]=3 52 B9R0.47 CCSCC[C@H](N)C(=O)O C11227 [1,1,0,0,0,0|1,0,0]=3 53 B9R0.47 CSCCCC(=O)C(=O)O C17211 [1,1,0,0,0,0|1,0,1]=4 54 B9R0.47 CSCCC[C@H](N)C(=O)O C17213 [1,1,0,0,0,0|1,0,0]=3 55 B9R0.47 CSCCC[C@H](N)C(=O)O C21534 [1,1,0,0,0,0|1,0,0]=3 56 B9R0.47 NCCCCC(=O)C(=O)O C03239 [1,1,0,0,0,0|1,0,1]=4 57 B9R0.47 NCCCCC(N)C(=O)O C16440 [1,1,0,0,0,0|1,0,0]=3 58 B9R0.47 NCCCC[C@@H](N)C(=O)O C00739 [1,1,0,0,0,0|1,0,0]=3 59 B9R0.47 NCCCC[C@H](N)C(=O)O C00047 [1,1,0,0,0,0|1,0,0]=3 60 B9R0.47 NCCCC[C@H](N)C(N)=O C01930 [1,1,0,0,0,0|2,0,0]=4 61 B9R0.47 N[C@@H](CCCC=O)C(=O)O C04076 [1,1,0,0,0,0|1,0,1]=4 62 B9R0.47 N[C@@H](CCCNO)C(=O)O C20850 [1,1,0,0,0,0|2,0,0]=4 63 B9R0.55 CC(=O)NCCCC(=O)O C02946 [1,1,0,0,0,0|1,0,1]=4 64 B9R0.55 O=C(O)CCCCC(=O)O C06104 [1,1,0,0,0,0|1,0,1]=4 65 B9R0.55 O=C(O)CCCCC(=O)O C13811 [1,1,0,0,0,0|1,0,1]=4 66 B11R0.6 CC(C)=CCCC(C)CC(=O)O C16462 [0,2,0,0,0,0|0,0,2]=4 67 B11R0.141 CCNC(=O)CC[C@H](N)C(=O)O C01047 [0,2,0,0,0,0|1,0,1]=4 68 B11R0.30 CC(C)\C=C\CCCCC(=O)O C18202 [0,2,0,0,0,0|0,0,1]=3 69 B11R0.30 O=C(O)CCCCCCC(=O)O C08278 [0,2,0,0,0,0|0,0,1]=3 70 B11R0.42 CSCCCCCC(=O)C(=O)O C17220 [0,2,0,0,0,0|0,0,1]=3 71 B11R0.42 CSCCCCC[C@H](N)C(=O)O C17221 [0,2,0,0,0,0|0,0,0]=2 72 B11R0.42 NCCCNCCC(N)C(=O)O C18174 [0,2,0,0,0,0|1,0,0]=3 73 B11R0.111 [*]SC(=O)CCCCCC(=O)O C19845 [0,2,0,0,0,0|1,0,1]=4 74 B11R0.148 CCCCCCCCCC(=O)O C01571 [0,2,0,0,0,0|0,0,0]=2 75 B11R0.148 CCCCCCCCCC(C)=O C01875 [0,2,0,0,0,0|1,0,0]=3 76 B11R0.148 O=CCCCCCCCC(=O)O C16322 [0,2,0,0,0,0|0,0,0]=2 77 B11R0.148 [*]NCCNCCNCC(=O)O C18370 [0,2,0,0,0,0|2,0,0]=4 78 B11R0.176 NC(=O)CCCCC(S)CCS C00579 [0,2,0,0,0,0|1,0,0]=3 79 B11R0.176 O=C(O)CCCCC(S)CCS C02147 [0,2,0,0,0,0|0,0,0]=2 80 B11R0.77 [*]O[C@H](CCCCC)CC([*])=O C11549 [0,2,0,0,0,0|1,0,0]=3 81 B11R0.77 [*]O[C@H](CCCCC)CC([*])=O C11550 [0,2,0,0,0,0|1,0,0]=3 82 B11R0.154 [*]SC(=O)CC(=O)CCCCC C05750 [0,2,0,0,0,0|0,1,1]=4 83 B11R0.154 [*]SC(=O)C[C@H](O)CCCCC C04620 [0,2,0,0,0,0|0,1,0]=3 84 B11R0.29 N=C(N)CCCC[C@H](N)C(=O)O C08288 [0,2,0,0,0,0|1,0,1]=4 85 B11R0.106 COC(=O)CCCCC(=O)OC C14570 [0,2,0,0,0,0|1,0,1]=4 86 B11R0.4 CCCCCCCC(=O)OCC C12292 [0,2,0,0,0,0|0,0,0]=2 87 B9R1.5 CC1CCCCOC1=O C10976 [1,0,0,1,0,0|1,0,0]=3 88 B9R1.5 N[C@@H]1CCCCNC1=O C05328 [1,0,0,1,0,0|2,0,0]=4 89 B9R1.5 N[C@H]1CCCCNC1=O C02837 [1,0,0,1,0,0|2,0,0]=4 90 B9R1.5 O=C1OCCCCC1O C12314 [1,0,0,1,0,0|2,0,0]=4 91 B9R1.8 CCC[C@H]1CCCCN1 C06523 [1,0,0,1,0,0|1,0,1]=4 92 B9R1.8 O=CNC1CCCCC1 C11519 [1,0,0,1,0,0|1,0,0]=3 93 B9R1.6 NC(=O)[C@@H]1CCCCN1 C19809 [1,0,0,1,0,0|2,0,0]=4 94 B9R1.6 O=C(O)C1=CCCCC1 C12101 [1,0,0,1,0,0|0,0,2]=4 95 B9R1.6 O=C(O)C1=NCCCC1 C04092 [1,0,0,1,0,0|1,0,1]=4 96 B9R1.6 O=C(O)C1CCCCC1 C09822 [1,0,0,1,0,0|0,0,0]=2 97 B9R1.6 O=C(O)C1CSCCN1 C03901 [1,0,0,1,0,0|2,0,0]=4 98 B9R1.6 O=C(O)[C@@H]1CCCC=N1 C00450 [1,0,0,1,0,0|1,0,1]=4 99 B9R1.6 O=C(O)[C@@H]1CCCCN1 C00408 [1,0,0,1,0,0|1,0,0]=3 100 B9R1.6 O=C(O)[C@@H]1CNCCN1 C19783 [1,0,0,1,0,0|2,0,0]=4 101 B9R1.6 O=C(O)[C@H]1CNCCN1 C19780 [1,0,0,1,0,0|2,0,0]=4 102 B9R1.13 O=C(O)CC1CCCS1 C11072 [1,0,0,1,0,0|1,0,0]=3 103 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1O C05147 [1,0,0,1,0,0|2,0,0]=4 104 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O C19706 [1,0,0,1,0,0|2,0,0]=4 105 B9R1.48 O=C1CCCCC(O)O1 C03241 [1,0,0,1,0,0|1,0,0]=3 106 B11R1.27 CCCCC[C@H]1CCC(=O)O1 C08501 [0,1,0,1,0,0|0,0,0]=2 107 B11R1.86 CC(=O)CC1CCCCN1C C06184 [0,1,0,1,0,0|1,0,0]=3 108 B11R1.509 O=S(=O)(O)NC1CCCCC1 C02824 [0,1,0,1,0,0|2,0,0]=4 109 B11R1.177 C[N+]1(C)CCCCC1C(=O)[O-] C08283 [0,1,0,1,0,0|1,0,1]=4 110 B11R2.1 [C@@H]12CCCCN1CCC2=O C16697 [0,0,0,2,0,0|2,0,0]=4 111 B11R2.432 CN1C2CCC1CC(=O)C2 C00783 [0,0,0,2,0,0|2,0,0]=4