0 B7R0.1 C#CCCCCCC F10502 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.1 C=CCCCCCC D91846 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.1 C=CCSSCCC D88487 [0,0,0,0,0,0|0,0,0]=0 3 B7R0.1 CCCC#CCCC D91807 [0,0,0,0,0,0|2,0,2]=4 4 B7R0.1 CCCC#CCCO D90878 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.1 CCCCCCC#N D90969 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.1 CCCCCCCC A10542 [0,0,0,0,0,0|2,0,2]=4 7 B7R0.1 CCCCCCCN F17097 [0,0,0,0,0,0|3,0,1]=4 8 B7R0.1 CCCCCCOC D90977 [0,0,0,0,0,0|3,0,1]=4 9 B7R0.1 CCCCNCCN A10255 [0,0,0,0,0,0|3,0,1]=4 10 B7R0.1 CCCCSCCO T71016 [0,0,0,0,0,0|2,0,1]=3 11 B7R0.1 CCCNCCOC D91418 [0,0,0,0,0,0|3,0,1]=4 12 B7R0.1 CCCOCCCN D92070 [0,0,0,0,0,0|2,1,1]=4 13 B7R0.1 CCC\C=C/CCC D91812 [0,0,0,0,0,0|2,0,2]=4 14 B7R0.1 CCC\C=C\CCC D91813 [0,0,0,0,0,0|2,0,2]=4 15 B7R0.1 CC\C=C\CCC=O D90892 [0,0,0,0,0,0|3,0,1]=4 16 B7R0.1 C\C=C\CCCCC D91810 [0,0,0,0,0,0|2,0,2]=4 17 B7R0.1 NCCSSCCN D97659 [0,0,0,0,0,0|2,0,1]=3 18 B6R0.6 C#CCCCCC 75208 [1,0,0,0,0,0|1,0,2]=4 19 B6R0.6 C#CCNCC=C 68273 [1,0,0,0,0,0|1,0,2]=4 20 B6R0.6 C=CCCCC#N D90957 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.6 C=CCCCCC D90784 [1,0,0,0,0,0|1,0,0]=2 22 B6R0.6 C=CCC\C=C\C T71838 [1,0,0,0,0,0|1,0,2]=4 23 B6R0.6 C=CCSCCC F13976 [1,0,0,0,0,0|0,0,0]=1 24 B6R0.6 CCCCCC#N D90798 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.6 CCCCCCN D91063 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.6 CCCCCC[Mg+] D78455 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.6 CCCCCNN AC4196 [1,0,0,0,0,0|3,0,0]=4 28 B6R0.6 CCCCCSC D88262 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.6 CCCCOCC D88684 [1,0,0,0,0,0|1,1,1]=4 30 B6R0.6 CCCC\C=C\I AT25371 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.6 CCCOCCC D91968 [1,0,0,0,0,0|0,1,2]=4 32 B6R0.6 CCCOCCN D88415 [1,0,0,0,0,0|1,1,1]=4 33 B6R0.6 CCCSCCC D91969 [1,0,0,0,0,0|0,0,2]=3 34 B6R0.6 CCCSCCO D92003 [1,0,0,0,0,0|1,0,1]=3 35 B6R0.6 CCC\C=C/CO D90941 [1,0,0,0,0,0|3,0,0]=4 36 B6R0.6 CC\C=C\CCC D90967 [1,0,0,0,0,0|2,0,1]=4 37 B6R0.6 C\C=C/CCCC D90859 [1,0,0,0,0,0|1,0,2]=4 38 B6R0.6 C\C=C\CCCC D90785 [1,0,0,0,0,0|1,0,2]=4 39 B6R0.6 NCCSCCN AT25574 [1,0,0,0,0,0|2,0,1]=4 40 B8R0.1 C=CCOC(=O)OCC D89384 [0,1,0,0,0,0|2,1,0]=4 41 B8R0.4 C=CCCCCCC=C D91681 [0,1,0,0,0,0|2,0,1]=4 42 B8R0.4 C=CCCCCCCC D91747 [0,1,0,0,0,0|2,0,0]=3 43 B8R0.4 C=CCCCCCCO F14752 [0,1,0,0,0,0|2,0,0]=3 44 B8R0.4 CCCCCC\C=C\I AT25372 [0,1,0,0,0,0|2,0,0]=3 45 B8R0.4 C\C=C\CCCCCC D91716 [0,1,0,0,0,0|2,0,0]=3 46 B8R0.7 CCC\C=C/CC(=O)O D90865 [0,1,0,0,0,0|3,0,0]=4 47 B8R1.2 C=C[C@@H]1CC=CCC1 D92779 [0,0,0,1,0,0|2,0,1]=4 48 B8R1.2 O=C[C@@H]1CCCCN1 D87999 [0,0,0,1,0,0|3,0,0]=4 49 B8R1.2 O=C[C@H]1CCCNC1 D87810 [0,0,0,1,0,0|3,0,0]=4 50 B8R1.8 CCCC1=CC=CO1 D92136 [0,0,0,1,0,0|1,1,1]=4 51 B8R1.8 CCNC1=CC=CS1 23456 [0,0,0,1,0,0|2,0,1]=4 52 B8R1.8 NCCC1=CC=CS1 F14846 [0,0,0,1,0,0|2,0,1]=4 53 B8R1.10 C=CCOC1COC1 T71214 [0,0,0,1,0,0|2,1,0]=4 54 B8R1.22 O=C1CCCCCC1 D89253 [0,0,0,1,0,0|3,0,0]=4 55 B5R0.2 C=CCCC=C F14840 [2,0,0,0,0,0|0,0,2]=4 56 B5R0.2 C=CCOCC D88369 [2,0,0,0,0,0|0,1,0]=3 57 B5R0.2 C=CC\C=C\C F19222 [2,0,0,0,0,0|0,0,2]=4 58 B5R0.2 C=COCCC A10930 [2,0,0,0,0,0|0,1,0]=3 59 B5R0.2 C=COCCCl D89212 [2,0,0,0,0,0|1,1,0]=4 60 B5R0.2 CC#CCCC D90866 [2,0,0,0,0,0|2,0,0]=4 61 B5R0.2 CCCCC#N 28441 [2,0,0,0,0,0|1,0,1]=4 62 B5R0.2 CCCCCI D91072 [2,0,0,0,0,0|1,0,1]=4 63 B5R0.2 CCCCOC D91343 [2,0,0,0,0,0|1,0,1]=4 64 B5R0.2 CCCCSC T71148 [2,0,0,0,0,0|1,0,0]=3 65 B5R0.2 CCCC[NH2+]C D91287 [2,0,0,0,0,0|1,0,1]=4 66 B5R0.2 CCCOCC D90426 [2,0,0,0,0,0|0,1,1]=4 67 B5R0.2 CCCSCC H10827 [2,0,0,0,0,0|0,0,1]=3 68 B5R0.2 CCCSSC D91531 [2,0,0,0,0,0|0,0,0]=2 69 B5R0.2 CSCCC=O A10691 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.2 C\C=C\CCC D90853 [2,0,0,0,0,0|0,0,2]=4 71 B7R0.4 C=C(C)CCCCC D91350 [1,1,0,0,0,0|1,0,0]=3 72 B7R0.4 C=CCSCC(=O)O W18604 [1,1,0,0,0,0|1,0,1]=4 73 B7R0.4 CC(C)CSCCO D91112 [1,1,0,0,0,0|1,0,1]=4 74 B9R0.45 CCCCCC\C=C\CO D91737 [0,2,0,0,0,0|2,0,0]=4 75 B9R0.46 C=C[C@@H](O)CCCCCC D91710 [0,2,0,0,0,0|2,0,0]=4 76 B9R0.55 CC(C)CSSCC(C)C D89690 [0,2,0,0,0,0|0,0,2]=4 77 B7R1.3 C[C@@H]1C=CCCC1 D91429 [1,0,0,1,0,0|1,0,0]=3 78 B7R1.3 Cl[C@@H]1C=CCCC1 T70633 [1,0,0,1,0,0|2,0,0]=4 79 B7R1.24 C1=CCCCCC1 D89286 [1,0,0,1,0,0|1,0,0]=3 80 B9R1.8 C=CCC1CCCCC1 D88393 [0,1,0,1,0,0|2,0,0]=4 81 B9R1.8 C=CCN1CCNCC1 A10345 [0,1,0,1,0,0|2,0,0]=4 82 B9R1.8 C=CO[C@@H]1CCCCO1 92028 [0,1,0,1,0,0|1,1,0]=4 83 B9R1.12 CCCCC1=CCC=C1 F14008 [0,1,0,1,0,0|2,0,0]=4 84 B9R1.11 CC[C@H](N)C1=CC=CS1 N12365 [0,1,0,1,0,0|1,0,1]=4 85 B9R1.13 C[C@H](N)CC1=CC=CS1 AT16733 [0,1,0,1,0,0|1,0,1]=4