0 B7R0.1 C=CC=CCCC=C CNP0365770.0 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.1 C=CCCCC=CC CNP0076717.0 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.1 C=CCCCCC=C CNP0118215.0 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.1 C=CCCCCCC CNP0246919.0 [0,0,0,0,0,0|2,0,2]=4 4 B7R0.1 C=CCCCCCO CNP0075956.0 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.1 C=CCCN=CC=S CNP0091885.0 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.1 C=CCSSC=CC CNP0226902.0 [0,0,0,0,0,0|0,0,2]=2 7 B7R0.1 C=CCSSCC=C CNP0311793.0 [0,0,0,0,0,0|0,0,0]=0 8 B7R0.1 C=CCSSCCC CNP0170059.0 [0,0,0,0,0,0|0,0,2]=2 9 B7R0.1 C=CCSSSSC CNP0120884.0 [0,0,0,0,0,0|2,0,1]=3 10 B7R0.1 CC=CSSC=CC CNP0204440.0 [0,0,0,0,0,0|0,0,4]=4 11 B7R0.1 CC=CSSCCC CNP0421889.0 [0,0,0,0,0,0|0,0,4]=4 12 B7R0.1 CCCSSCCC CNP0328321.0 [0,0,0,0,0,0|0,0,4]=4 13 B7R0.1 CSCSSCSC CNP0179583.0 [0,0,0,0,0,0|2,0,2]=4 14 B7R0.1 NCCSSCCN CNP0340186.0 [0,0,0,0,0,0|2,0,2]=4 15 B7R0.1 OCCSSCCO CNP0279278.0 [0,0,0,0,0,0|2,0,2]=4 16 B6R0.6 C=CCCC=CC CNP0426808.0 [1,0,0,0,0,0|1,0,2]=4 17 B6R0.6 C=CCCCC#N CNP0287374.0 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.6 C=CCCCC=C CNP0115869.0 [1,0,0,0,0,0|1,0,0]=2 19 B6R0.6 C=CCCCCC CNP0226691.0 [1,0,0,0,0,0|1,0,2]=4 20 B6R0.6 C=CCCCCO CNP0162421.0 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.6 C=CCCSC#N CNP0532187.0 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.6 C=CCNCC=C CNP0443858.0 [1,0,0,0,0,0|1,0,0]=2 23 B6R0.6 C=CCOCCO CNP0248950.0 [1,0,0,0,0,0|1,1,1]=4 24 B6R0.6 C=CCSCC=C CNP0303954.0 [1,0,0,0,0,0|0,0,0]=1 25 B6R0.6 C=CCSCCC CNP0150756.0 [1,0,0,0,0,0|0,0,2]=3 26 B6R0.6 C=CCSSSC CNP0338885.0 [1,0,0,0,0,0|1,0,1]=3 27 B6R0.6 C=CCSSSS CNP0003499.0 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.6 CC=CSSCC CNP0418756.0 [1,0,0,0,0,0|0,0,3]=4 29 B6R0.6 CCCSSCC CNP0322971.0 [1,0,0,0,0,0|0,0,3]=4 30 B6R0.6 CCSSCSC CNP0003140.0 [1,0,0,0,0,0|1,0,2]=4 31 B6R0.6 O=CCCCC=O CNP0204417.0 [1,0,0,0,0,0|3,0,0]=4 32 B8R0.1 C=CCS[S+]([O-])C=CC CNP0569294.0 [0,1,0,0,0,0|0,0,3]=4 33 B8R0.1 C=CCS[S+]([O-])CCC CNP0600952.0 [0,1,0,0,0,0|0,0,3]=4 34 B8R0.1 C=CCS[S@+]([O-])CC=C CNP0527119.1 [0,1,0,0,0,0|0,0,1]=2 35 B8R0.1 C=CCS[S@@+]([O-])CC=C CNP0527119.2 [0,1,0,0,0,0|0,0,1]=2 36 B8R0.1 C=CCS[S@H+]([O-])CC=C CNP0584526.1 [0,1,0,0,0,0|0,0,1]=2 37 B8R0.1 C=CC[S+]([O-])SCCC CNP0550050.0 [0,1,0,0,0,0|0,0,3]=4 38 B8R0.1 C=CC[S@+]([O-])S/C=C/C CNP0533646.3 [0,1,0,0,0,0|0,0,3]=4 39 B8R0.1 C=CC[S@@+]([O-])S/C=C/C CNP0533646.1 [0,1,0,0,0,0|0,0,3]=4 40 B8R0.1 C=CC[S@@+]([O-])S/C=C\C CNP0533646.2 [0,1,0,0,0,0|0,0,3]=4 41 B8R0.1 C=CC[S@@H+]([O-])S/C=C/C CNP0546309.2 [0,1,0,0,0,0|0,0,3]=4 42 B8R0.1 C=CC[S@@H+]([O-])S/C=C\C CNP0546309.1 [0,1,0,0,0,0|0,0,3]=4 43 B8R0.4 C=CCC=CC=CC=O CNP0394181.0 [0,1,0,0,0,0|2,0,1]=4 44 B8R0.4 C=CCCCCCC=C CNP0320273.0 [0,1,0,0,0,0|2,0,0]=3 45 B8R0.4 C=CCCCCCC=O CNP0184185.0 [0,1,0,0,0,0|2,0,1]=4 46 B8R0.4 C=CCCCN=CC=S CNP0418197.0 [0,1,0,0,0,0|3,0,0]=4 47 B8R0.4 C=CCSSC=CC=O CNP0182534.0 [0,1,0,0,0,0|0,0,1]=2 48 B8R0.4 C=CCSSSC=CC CNP0030304.0 [0,1,0,0,0,0|1,0,0]=2 49 B8R0.4 C=CCSSSCC=C CNP0285098.0 [0,1,0,0,0,0|0,0,0]=1 50 B8R0.4 C=CCSSSCCC CNP0080526.0 [0,1,0,0,0,0|0,0,2]=3 51 B8R0.4 C=CCSSSSSC CNP0142142.0 [0,1,0,0,0,0|2,0,1]=4 52 B8R0.4 CC=CCCCCC=O CNP0181844.0 [0,1,0,0,0,0|3,0,0]=4 53 B8R0.4 CC=CCSCC=CC CNP0134379.0 [0,1,0,0,0,0|1,0,2]=4 54 B8R0.4 CC=CSSSC=CC CNP0003497.0 [0,1,0,0,0,0|1,0,2]=4 55 B8R0.4 CC=CSSSCCC CNP0003371.0 [0,1,0,0,0,0|1,0,2]=4 56 B8R0.6 C=CCCCC(=C)C=C CNP0546296.0 [0,1,0,0,0,0|2,0,1]=4 57 B8R0.6 C=CCCC[C@H](O)C=C CNP0223839.1 [0,1,0,0,0,0|2,0,0]=3 58 B8R0.7 C=CCCCCC(=O)C CNP0179576.0 [0,1,0,0,0,0|2,0,1]=4 59 B8R0.7 C=CCSSCC(=O)N CNP0415919.0 [0,1,0,0,0,0|1,0,0]=2 60 B8R1.2 C=CC1=CCSSS1 CNP0243134.0 [0,0,0,1,0,0|1,0,2]=4 61 B8R1.2 C=C[C@@H]1C=CCSS1 CNP0412090.1 [0,0,0,1,0,0|0,0,0]=1 62 B8R1.2 C=C[C@@H]1CC=CSS1 CNP0360143.2 [0,0,0,1,0,0|0,0,2]=3 63 B8R1.2 C=C[C@@H]1SC=CCS1 CNP0202144.2 [0,0,0,1,0,0|2,0,1]=4 64 B8R1.2 C=C[C@H]1C=CCSS1 CNP0412090.2 [0,0,0,1,0,0|0,0,0]=1 65 B8R1.2 C=C[C@H]1CC=CSS1 CNP0360143.1 [0,0,0,1,0,0|0,0,2]=3 66 B8R1.2 C=C[C@H]1SC=CCS1 CNP0202144.1 [0,0,0,1,0,0|2,0,1]=4 67 B8R1.2 CC[C@@H]1C=CCSS1 CNP0292362.1 [0,0,0,1,0,0|0,0,2]=3 68 B8R1.8 C=CCC1=CC=CO1 CNP0320251.0 [0,0,0,1,0,0|1,1,1]=4 69 B8R1.8 C=CCN1C=CC=C1 CNP0126434.0 [0,0,0,1,0,0|2,0,1]=4 70 B8R1.49 C1=CCC=CCC=C1 CNP0540029.0 [0,0,0,1,0,0|2,0,0]=3 71 B8R1.49 C1=CCCCCC=C1 CNP0084968.0 [0,0,0,1,0,0|2,0,0]=3 72 B5R0.2 C=CC=CC=C CNP0612137.0 [2,0,0,0,0,0|0,0,2]=4 73 B5R0.2 C=CCC=CC CNP0292090.0 [2,0,0,0,0,0|0,0,2]=4 74 B5R0.2 C=CCCC#N CNP0248596.0 [2,0,0,0,0,0|1,0,1]=4 75 B5R0.2 C=CCCC=C CNP0079781.0 [2,0,0,0,0,0|0,0,0]=2 76 B5R0.2 C=CCCC=O CNP0076959.0 [2,0,0,0,0,0|1,0,0]=3 77 B5R0.2 C=CCCCC CNP0264947.0 [2,0,0,0,0,0|0,0,2]=4 78 B5R0.2 C=CCCCO CNP0003396.0 [2,0,0,0,0,0|1,0,1]=4 79 B5R0.2 C=CCOC=C CNP0367857.0 [2,0,0,0,0,0|0,1,0]=3 80 B5R0.2 C=CCOC=O CNP0541341.0 [2,0,0,0,0,0|1,1,0]=4 81 B5R0.2 C=CCSC#N CNP0391044.0 [2,0,0,0,0,0|1,0,1]=4 82 B5R0.2 C=CCSCC CNP0261096.0 [2,0,0,0,0,0|0,0,1]=3 83 B5R0.2 C=CCSSC CNP0333880.0 [2,0,0,0,0,0|0,0,0]=2 84 B5R0.2 C=CSSCC CNP0003136.0 [2,0,0,0,0,0|0,0,1]=3 85 B5R0.2 CC=CSSC CNP0214071.0 [2,0,0,0,0,0|0,0,2]=4 86 B5R0.2 CCCSSC CNP0296815.0 [2,0,0,0,0,0|0,0,2]=4 87 B5R0.2 CCSSCC CNP0416624.0 [2,0,0,0,0,0|0,0,2]=4 88 B5R0.2 CSCCC=O CNP0136743.0 [2,0,0,0,0,0|2,0,0]=4 89 B5R0.2 CSCSSC CNP0313036.0 [2,0,0,0,0,0|1,0,1]=4 90 B5R0.2 O=CCCC=O CNP0053830.0 [2,0,0,0,0,0|2,0,0]=4 91 B7R0.3 C=CC=CC(C)C=C CNP0076743.0 [1,1,0,0,0,0|1,0,1]=4 92 B7R0.3 C=CCCC(=C)C=C CNP0603134.0 [1,1,0,0,0,0|1,0,1]=4 93 B7R0.3 C=CCSC(=O)CC CNP0172366.0 [1,1,0,0,0,0|1,0,1]=4 94 B7R0.4 C=CCCCC(=O)O CNP0553840.0 [1,1,0,0,0,0|2,0,0]=4 95 B7R0.4 C=CCNCC(=O)O CNP0542042.0 [1,1,0,0,0,0|2,0,0]=4 96 B9R0.18 C=CCNC(=S)NCC=C CNP0172040.0 [0,2,0,0,0,0|2,0,0]=4 97 B9R0.66 C=CCOS(=O)(=S)CC=C CNP0086041.0 [0,2,0,0,0,0|0,1,1]=4 98 B9R0.66 C=CCSS(=O)(=O)CC=C CNP0315731.0 [0,2,0,0,0,0|0,0,1]=3 99 B9R0.45 C=CCCCCC=CC=O CNP0336922.0 [0,2,0,0,0,0|2,0,0]=4 100 B9R0.45 C=CCCCCCCC=C CNP0335598.0 [0,2,0,0,0,0|2,0,0]=4 101 B9R0.45 C=CCSSSSC=CC CNP0003498.0 [0,2,0,0,0,0|1,0,0]=3 102 B9R0.45 C=CCSSSSCC=C CNP0292840.0 [0,2,0,0,0,0|0,0,0]=2 103 B9R0.45 CC=CCSSCC=CC CNP0492007.0 [0,2,0,0,0,0|0,0,0]=2 104 B9R0.45 CC=CCSSCCCC CNP0548815.0 [0,2,0,0,0,0|0,0,2]=4 105 B9R0.1 C=C[C@@H](C)/C=C/CC(=C)C CNP0269369.1 [0,2,0,0,0,0|2,0,0]=4 106 B9R0.1 C=C[C@@H](C)/C=C\CC(=C)C CNP0269369.2 [0,2,0,0,0,0|2,0,0]=4 107 B9R0.1 C=C[C@@H](C)CCCC(=C)C CNP0304623.1 [0,2,0,0,0,0|2,0,0]=4 108 B9R0.1 C=C[C@H](C)/C=C\CC(=C)C CNP0269369.3 [0,2,0,0,0,0|2,0,0]=4 109 B9R0.47 C=CCSC[C@@H](N)C(=O)O CNP0206886.1 [0,2,0,0,0,0|2,0,0]=4 110 B9R0.47 C=CCSC[C@H](N)C(=O)O CNP0206886.2 [0,2,0,0,0,0|2,0,0]=4 111 B9R0.50 C=CCSSC(CC)CC CNP0604092.0 [0,2,0,0,0,0|0,0,2]=4 112 B7R1.1 C=CC1=CC=CS1 CNP0141578.0 [1,0,0,1,0,0|0,0,2]=4 113 B7R1.3 O=C1C=CCCC1 CNP0212151.0 [1,0,0,1,0,0|2,0,0]=4 114 B7R1.6 C=CC=C1C=CC1 CNP0487759.0 [1,0,0,1,0,0|1,0,1]=4 115 B7R1.24 C1=CC=CCC=C1 CNP0339463.0 [1,0,0,1,0,0|1,0,1]=4 116 B7R1.24 C1=CCCCC=C1 CNP0610332.0 [1,0,0,1,0,0|1,0,0]=3 117 B9R1.15 C=C[C@H]1C=CCS[S@+]1[O-] CNP0596868.1 [0,1,0,1,0,0|0,0,1]=3 118 B9R1.15 C=C[C@H]1C=CCS[S@@+]1[O-] CNP0596868.2 [0,1,0,1,0,0|0,0,1]=3 119 B9R1.15 C=C[C@H]1C=CCS[S@@H+]1[O-] CNP0536712.1 [0,1,0,1,0,0|0,0,1]=3 120 B9R1.69 C=C1CCC(=C)C(=C)C1 CNP0258688.0 [0,1,0,1,0,0|2,0,0]=4 121 B9R1.16 C=CCCCC1CC1=C CNP0302081.0 [0,1,0,1,0,0|2,0,0]=4 122 B9R1.89 C=C[C@@H]1C=CCC=CC1 CNP0170678.2 [0,1,0,1,0,0|2,0,0]=4 123 B9R1.89 C=C[C@H]1C=CCC=CC1 CNP0170678.1 [0,1,0,1,0,0|2,0,0]=4