0 B7R1.2 C=C1C=CC(=O)O1 CNP0331663.0 [0,0,0,0,0,0|1,0,2]=3 1 B7R1.2 CC1=CC(=O)CC1 CNP0317275.0 [0,0,0,0,0,0|2,0,0]=2 2 B7R1.2 CC1=CC(=O)CO1 CNP0257916.0 [0,0,0,0,0,0|3,0,0]=3 3 B7R1.2 CC1=CC(=O)OC1 CNP0565176.0 [0,0,0,0,0,0|3,0,0]=3 4 B7R1.2 CC1=CC(=S)CC1 CNP0042519.0 [0,0,0,0,0,0|2,1,0]=3 5 B7R1.2 CC1=CC=C(O1)C CNP0204172.0 [0,0,0,0,0,0|2,0,2]=4 6 B7R1.2 CC1=CCC(=O)O1 CNP0256319.0 [0,0,0,0,0,0|1,0,1]=2 7 B7R1.2 CC1=CN=C(O1)C CNP0342440.0 [0,0,0,0,0,0|3,0,1]=4 8 B7R1.2 CC1=NN=C(O1)C CNP0476751.0 [0,0,0,0,0,0|4,0,0]=4 9 B7R1.2 CC1C=C(CC1)O CNP0082123.0 [0,0,0,0,0,0|2,0,2]=4 10 B7R1.2 CC1C=CC(=O)O1 CNP0003646.0 [0,0,0,0,0,0|1,0,3]=4 11 B7R1.2 CC1CCC(=O)C1 CNP0601005.0 [0,0,0,0,0,0|2,0,1]=3 12 B7R1.2 CC1CCC(=O)S1 CNP0014457.0 [0,0,0,0,0,0|1,1,1]=3 13 B7R1.2 CC1CNC(=O)C1 CNP0609130.0 [0,0,0,0,0,0|3,0,1]=4 14 B7R1.2 CC1COC(=O)O1 CNP0609065.0 [0,0,0,0,0,0|2,0,1]=3 15 B7R1.2 C[C@@H]1CCC(=O)O1 CNP0123835.1 [0,0,0,0,0,0|1,0,1]=2 16 B7R1.2 C[C@@H]1CC[C@@H](O1)C CNP0230648.1 [0,0,0,0,0,0|2,0,2]=4 17 B7R1.2 C[C@@H]1COC(=O)C1 CNP0323281.1 [0,0,0,0,0,0|3,0,1]=4 18 B7R1.2 C[C@H]1CCC(=O)O1 CNP0123835.2 [0,0,0,0,0,0|1,0,1]=2 19 B7R1.2 C[C@H]1COC(=O)C1 CNP0323281.2 [0,0,0,0,0,0|3,0,1]=4 20 B7R1.2 NC1=NC(=O)CN1 CNP0103299.0 [0,0,0,0,0,0|3,0,0]=3 21 B7R1.2 O=C1C=C(CO1)O CNP0181857.0 [0,0,0,0,0,0|2,0,1]=3 22 B7R1.2 O=C1C=CC(=O)C1 CNP0421080.0 [0,0,0,0,0,0|1,0,2]=3 23 B7R1.2 O=C1C=CC(=O)N1 CNP0413509.0 [0,0,0,0,0,0|1,0,2]=3 24 B7R1.2 O=C1C=CC(=O)O1 CNP0609075.0 [0,0,0,0,0,0|0,0,2]=2 25 B7R1.2 O=C1CCC(=N1)O CNP0237840.0 [0,0,0,0,0,0|1,0,1]=2 26 B7R1.2 O=C1CCC(=O)C1 CNP0171251.0 [0,0,0,0,0,0|1,0,0]=1 27 B7R1.2 O=C1CCC(=O)N1 CNP0490149.0 [0,0,0,0,0,0|1,0,0]=1 28 B7R1.2 O=C1CCC(=O)O1 CNP0079889.0 [0,0,0,0,0,0|0,0,0]=0 29 B7R1.2 O=C1CC[C@@H](N1)O CNP0286097.2 [0,0,0,0,0,0|1,0,2]=3 30 B7R1.2 O=C1CC[C@H](N1)O CNP0286097.1 [0,0,0,0,0,0|1,0,2]=3 31 B7R1.2 O=C1CNC(=O)N1 CNP0327693.0 [0,0,0,0,0,0|2,0,0]=2 32 B7R1.2 O=C1CSC(=O)N1 CNP0570033.0 [0,0,0,0,0,0|2,0,0]=2 33 B7R1.2 O=C1CSC(=S)N1 CNP0208403.0 [0,0,0,0,0,0|2,1,0]=3 34 B7R1.2 O=C1C[C@@H](CN1)O CNP0188830.1 [0,0,0,0,0,0|2,0,2]=4 35 B7R1.2 O=C1C[C@@H](CO1)O CNP0174638.1 [0,0,0,0,0,0|2,0,2]=4 36 B7R1.2 O=C1C[C@H](CN1)O CNP0188830.2 [0,0,0,0,0,0|2,0,2]=4 37 B7R1.2 O=C1C[C@H](CO1)O CNP0174638.2 [0,0,0,0,0,0|2,0,2]=4 38 B7R1.2 OC1=NC(CC1)O CNP0547002.0 [0,0,0,0,0,0|1,0,3]=4 39 B6R1.2 C=C1C=CCC1 CNP0269204.0 [1,0,0,0,0,0|2,0,0]=3 40 B6R1.2 C=C1CCCC1 CNP0338602.0 [1,0,0,0,0,0|2,0,1]=4 41 B6R1.2 CC1=CC=CO1 CNP0204821.0 [1,0,0,0,0,0|1,0,2]=4 42 B6R1.2 CC1=CCCC1 CNP0610106.0 [1,0,0,0,0,0|2,0,1]=4 43 B6R1.2 CC1=COCC1 CNP0002470.0 [1,0,0,0,0,0|3,0,0]=4 44 B6R1.2 CC1=NCCO1 CNP0601624.0 [1,0,0,0,0,0|2,0,1]=4 45 B6R1.2 CC1=NN=CO1 CNP0610339.0 [1,0,0,0,0,0|3,0,0]=4 46 B6R1.2 CC1CCCO1 CNP0502439.0 [1,0,0,0,0,0|1,0,2]=4 47 B6R1.2 O=C1C=CCC1 CNP0122561.0 [1,0,0,0,0,0|1,0,0]=2 48 B6R1.2 O=C1C=CCO1 CNP0253714.0 [1,0,0,0,0,0|2,0,0]=3 49 B6R1.2 O=C1C=CN=N1 CNP0490259.0 [1,0,0,0,0,0|3,0,0]=4 50 B6R1.2 O=C1C=CNO1 CNP0275546.0 [1,0,0,0,0,0|1,0,2]=4 51 B6R1.2 O=C1C=COO1 CNP0482120.0 [1,0,0,0,0,0|1,0,2]=4 52 B6R1.2 O=C1CC=CO1 CNP0494071.0 [1,0,0,0,0,0|0,0,1]=2 53 B6R1.2 O=C1CCCC1 CNP0287963.0 [1,0,0,0,0,0|1,0,1]=3 54 B6R1.2 O=C1CCCN1 CNP0127855.0 [1,0,0,0,0,0|1,0,1]=3 55 B6R1.2 O=C1CCCO1 CNP0315299.0 [1,0,0,0,0,0|0,0,1]=2 56 B6R1.2 O=C1CCCS1 CNP0084584.0 [1,0,0,0,0,0|0,1,1]=3 57 B6R1.2 O=C1CCNN1 CNP0035182.0 [1,0,0,0,0,0|2,0,0]=3 58 B6R1.2 O=C1CCOC1 CNP0051503.0 [1,0,0,0,0,0|2,0,0]=3 59 B6R1.2 O=C1CCON1 CNP0325381.0 [1,0,0,0,0,0|2,0,0]=3 60 B6R1.2 O=C1CCSC1 CNP0003522.0 [1,0,0,0,0,0|2,0,0]=3 61 B6R1.2 O=C1CN=CN1 CNP0321519.0 [1,0,0,0,0,0|2,0,0]=3 62 B6R1.2 O=C1NCCO1 CNP0064744.0 [1,0,0,0,0,0|1,0,1]=3 63 B6R1.2 O=C1OC=CO1 CNP0585701.0 [1,0,0,0,0,0|1,0,1]=3 64 B6R1.2 OC1=CC=CO1 CNP0600093.0 [1,0,0,0,0,0|0,0,3]=4 65 B6R1.2 OC1=NCCC1 CNP0485346.0 [1,0,0,0,0,0|1,0,2]=4 66 B6R1.2 OC1=NOCC1 CNP0504784.0 [1,0,0,0,0,0|2,0,1]=4 67 B6R1.2 S=C1NCCO1 CNP0275785.0 [1,0,0,0,0,0|1,1,1]=4 68 B6R1.2 SC1=NCCO1 CNP0580429.0 [1,0,0,0,0,0|1,1,1]=4 69 B8R1.1 CC1=CC=C(O1)C=O CNP0142902.0 [0,1,0,0,0,0|1,0,2]=4 70 B8R1.1 CC=C1C=C(CC1)C CNP0076579.0 [0,1,0,0,0,0|3,0,0]=4 71 B8R1.1 CC=C1C=CC(=O)O1 CNP0289286.0 [0,1,0,0,0,0|1,0,2]=4 72 B8R1.1 CCC1=CC(=O)CC1 CNP0307278.0 [0,1,0,0,0,0|2,0,0]=3 73 B8R1.1 CCC1=CCC(=O)O1 CNP0001516.0 [0,1,0,0,0,0|1,0,1]=3 74 B8R1.1 CC[C@@H]1CCC(=O)O1 CNP0276218.2 [0,1,0,0,0,0|1,0,1]=3 75 B8R1.1 CC[C@H]1CCC(=O)O1 CNP0276218.1 [0,1,0,0,0,0|1,0,1]=3 76 B8R1.1 COC1=CC(=O)NC1 CNP0315098.0 [0,1,0,0,0,0|2,0,1]=4 77 B8R1.1 COC1=CC(=O)OC1 CNP0407437.0 [0,1,0,0,0,0|2,0,1]=4 78 B8R1.1 CO[C@@H]1CCC(=O)N1 CNP0302885.1 [0,1,0,0,0,0|1,0,2]=4 79 B8R1.1 NC[C@H]1CCC(=O)O1 CNP0474294.1 [0,1,0,0,0,0|1,0,1]=3 80 B8R1.1 O=C1C=C(CO1)CO CNP0230672.0 [0,1,0,0,0,0|2,0,1]=4 81 B8R1.1 O=C1CCC(=N1)NO CNP0611972.0 [0,1,0,0,0,0|1,0,1]=3 82 B8R1.1 O=C1CCC(=NO)N1 CNP0248751.0 [0,1,0,0,0,0|1,0,1]=3 83 B8R1.1 O=C1CC[C@@H](C1)CO CNP0540442.1 [0,1,0,0,0,0|1,0,2]=4 84 B8R1.1 O=C1CC[C@@H](N1)CBr CNP0024090.1 [0,1,0,0,0,0|2,0,1]=4 85 B8R1.1 O=C1CC[C@@H](O1)CBr CNP0033303.1 [0,1,0,0,0,0|1,0,1]=3 86 B8R1.1 O=C1CC[C@@H](O1)CO CNP0117294.2 [0,1,0,0,0,0|0,0,2]=3 87 B8R1.1 O=C1CC[C@H](O1)CO CNP0117294.1 [0,1,0,0,0,0|0,0,2]=3 88 B8R1.1 O=CC1=CC=C(O1)O CNP0326852.0 [0,1,0,0,0,0|0,0,3]=4 89 B8R1.1 O=C[C@@H]1CCC(=N1)O CNP0538916.1 [0,1,0,0,0,0|1,0,2]=4 90 B8R1.18 C=C1CC(=O)CC1=C CNP0553781.0 [0,1,0,0,0,0|2,0,1]=4 91 B8R1.18 C=C1CC(=O)OC1=O CNP0331229.0 [0,1,0,0,0,0|0,0,1]=2 92 B8R1.18 CC1=CC(=O)CC1C CNP0529519.0 [0,1,0,0,0,0|2,0,0]=3 93 B8R1.18 CC1=CC(=O)NC1=O CNP0134947.0 [0,1,0,0,0,0|1,0,2]=4 94 B8R1.18 CC1=CC(=O)N[C@@H]1O CNP0160164.1 [0,1,0,0,0,0|3,0,0]=4 95 B8R1.18 CC1=CC(=O)OC1=O CNP0323366.0 [0,1,0,0,0,0|0,0,2]=3 96 B8R1.18 CC1CC(=O)OC1=O CNP0605808.0 [0,1,0,0,0,0|0,0,0]=1 97 B8R1.18 CC1CC(C(=O)O1)N CNP0391379.0 [0,1,0,0,0,0|1,0,1]=3 98 B8R1.18 CC1CN(NC1=O)C CNP0529089.0 [0,1,0,0,0,0|3,0,0]=4 99 B8R1.18 CC1OC(=O)OC1C CNP0571376.0 [0,1,0,0,0,0|2,0,1]=4 100 B8R1.18 CN1CC(=NC1=O)O CNP0592460.0 [0,1,0,0,0,0|2,0,1]=4 101 B8R1.18 CN1CC(=O)N=C1N CNP0309599.0 [0,1,0,0,0,0|3,0,0]=4 102 B8R1.18 CN1CC(=O)NC1=N CNP0525234.0 [0,1,0,0,0,0|3,0,0]=4 103 B8R1.18 CN1CC(=O)NC1=O CNP0220202.0 [0,1,0,0,0,0|2,0,0]=3 104 B8R1.18 C[C@@H]1CC(=O)O[C@@H]1O CNP0514766.1 [0,1,0,0,0,0|0,0,2]=3 105 B8R1.18 C[C@@H]1CC(=O)O[C@H]1C CNP0262923.2 [0,1,0,0,0,0|1,0,1]=3 106 B8R1.18 C[C@@H]1C[C@@H](C(=O)O1)C CNP0247990.1 [0,1,0,0,0,0|1,0,1]=3 107 B8R1.18 C[C@@H]1C[C@@H](C(=O)O1)O CNP0321716.1 [0,1,0,0,0,0|1,0,1]=3 108 B8R1.18 C[C@@H]1NC(=O)NC1=O CNP0601377.2 [0,1,0,0,0,0|2,0,0]=3 109 B8R1.18 C[C@@H]1OC(=O)C=C1O CNP0159681.2 [0,1,0,0,0,0|2,0,1]=4 110 B8R1.18 C[C@H]1CC(=O)O[C@@H]1C CNP0262923.1 [0,1,0,0,0,0|1,0,1]=3 111 B8R1.18 C[C@H]1NC(=O)NC1=O CNP0601377.1 [0,1,0,0,0,0|2,0,0]=3 112 B8R1.18 C[C@H]1OC(=O)C=C1O CNP0159681.1 [0,1,0,0,0,0|2,0,1]=4 113 B8R1.18 C[C@H]1OC(=O)CC1=O CNP0358326.1 [0,1,0,0,0,0|2,0,0]=3 114 B8R1.18 N[C@H]1CC(=NC1=O)O CNP0547407.1 [0,1,0,0,0,0|1,0,1]=3 115 B8R1.18 O=C1C=C(C(=O)N1)Br CNP0104393.0 [0,1,0,0,0,0|1,0,2]=4 116 B8R1.18 O=C1NC(=O)C(=O)N1 CNP0516819.0 [0,1,0,0,0,0|2,0,1]=4 117 B8R1.18 O=C1NC(=O)[C@@H](N1)O CNP0248349.1 [0,1,0,0,0,0|2,0,0]=3 118 B8R1.50 CC1=C(C(=N)CC1)O CNP0038308.0 [0,1,0,0,0,0|3,0,0]=4 119 B8R1.50 CC1=C(C(=O)CC1)C CNP0395678.0 [0,1,0,0,0,0|2,0,0]=3 120 B8R1.50 CC1=C(C(=O)CC1)O CNP0301474.0 [0,1,0,0,0,0|2,0,0]=3 121 B8R1.50 CC1=C(C(=O)CO1)O CNP0262412.0 [0,1,0,0,0,0|3,0,0]=4 122 B8R1.50 CC1=C(C(=O)CS1)O CNP0354400.0 [0,1,0,0,0,0|3,0,0]=4 123 B8R1.50 CC1=C(C(=O)CS1)S CNP0358297.0 [0,1,0,0,0,0|3,0,0]=4 124 B8R1.50 CC1C(=O)CCC1=O CNP0193836.0 [0,1,0,0,0,0|1,0,0]=2 125 B8R1.50 CN1C(=O)CNC1=O CNP0217683.0 [0,1,0,0,0,0|2,0,0]=3 126 B8R1.50 C[C@H]1CCC(=O)C1=O CNP0124225.1 [0,1,0,0,0,0|2,0,1]=4 127 B8R1.50 O=C1CCC(=C1O)O CNP0157820.0 [0,1,0,0,0,0|1,0,1]=3 128 B8R1.50 O=C1CCC(=O)N1O CNP0059109.0 [0,1,0,0,0,0|1,0,0]=2 129 B8R1.50 O=C1OCC(=C1O)O CNP0612147.0 [0,1,0,0,0,0|2,0,1]=4 130 B6R0.1 C=CCC(=O)CC CNP0580605.0 [0,0,1,0,0,0|2,0,0]=3 131 B6R0.1 CC(=CC=O)CO CNP0083852.0 [0,0,1,0,0,0|3,0,0]=4 132 B6R0.1 CC=CC(=O)CC CNP0127812.0 [0,0,1,0,0,0|2,0,0]=3 133 B6R0.1 CC=CC(=O)OC CNP0003452.0 [0,0,1,0,0,0|3,0,0]=4 134 B6R0.1 CCC(=O)CSC CNP0170567.0 [0,0,1,0,0,0|3,0,0]=4 135 B6R0.1 CCC(C)CC=O CNP0531748.0 [0,0,1,0,0,0|2,0,1]=4 136 B6R0.1 CCC(C)NC=O CNP0583042.0 [0,0,1,0,0,0|2,0,1]=4 137 B6R0.1 CCC(C)OC=O CNP0570369.0 [0,0,1,0,0,0|1,0,1]=3 138 B6R0.1 CCC(C)ON=O CNP0521211.0 [0,0,1,0,0,0|2,0,1]=4 139 B6R0.1 CCCC(=O)CC CNP0248158.0 [0,0,1,0,0,0|2,0,1]=4 140 B6R0.1 CCNC(=O)CC CNP0586892.0 [0,0,1,0,0,0|2,0,1]=4 141 B6R0.1 CCOC(=O)CC CNP0169171.0 [0,0,1,0,0,0|1,0,1]=3 142 B6R0.1 CCOC(=O)CI CNP0158474.0 [0,0,1,0,0,0|2,0,1]=4 143 B6R0.1 CCOC(=O)NC CNP0565390.0 [0,0,1,0,0,0|2,0,1]=4 144 B6R0.1 CCSC(=O)CC CNP0265303.0 [0,0,1,0,0,0|1,1,1]=4 145 B6R0.1 COC(=O)C=CBr CNP0321764.0 [0,0,1,0,0,0|3,0,0]=4 146 B6R0.1 COC(=O)C=CI CNP0190700.0 [0,0,1,0,0,0|3,0,0]=4 147 B6R0.1 COC(=O)CC=O CNP0187576.0 [0,0,1,0,0,0|2,0,0]=3 148 B6R0.2 C=C(C)CC(=O)C CNP0331918.0 [0,0,1,0,0,0|2,0,0]=3 149 B6R0.2 CC(=CC(=O)Cl)C CNP0301599.0 [0,0,1,0,0,0|3,0,0]=4 150 B6R0.2 CC(=CC(=O)N)C CNP0186116.0 [0,0,1,0,0,0|3,0,0]=4 151 B6R0.2 CC(=CC(=O)O)C CNP0191929.0 [0,0,1,0,0,0|3,0,0]=4 152 B6R0.2 CC(=CC(=O)O)O CNP0487751.0 [0,0,1,0,0,0|2,0,1]=4 153 B6R0.2 CC(=C[13C](=O)C)C CNP0541964.0 [0,0,1,0,0,0|2,0,0]=3 154 B6R0.2 CC(=N)CC(=O)C CNP0178786.0 [0,0,1,0,0,0|2,0,0]=3 155 B6R0.2 CC(=O)C=C(C)C CNP0258331.0 [0,0,1,0,0,0|2,0,0]=3 156 B6R0.2 CC(=O)C=C(C)O CNP0344390.0 [0,0,1,0,0,0|1,0,1]=3 157 B6R0.2 CC(=O)CC(=O)C CNP0267628.0 [0,0,1,0,0,0|1,0,0]=2 158 B6R0.2 CC(=O)CC(=O)N CNP0237689.0 [0,0,1,0,0,0|2,0,0]=3 159 B6R0.2 CC(=O)CC(=O)O CNP0286292.0 [0,0,1,0,0,0|2,0,0]=3 160 B6R0.2 CC(=O)CC(C)C CNP0178924.0 [0,0,1,0,0,0|2,0,1]=4 161 B6R0.2 CC(=O)C[C@@H](C)O CNP0209002.1 [0,0,1,0,0,0|1,0,2]=4 162 B6R0.2 CC(=O)C[C@H](C)O CNP0209002.2 [0,0,1,0,0,0|1,0,2]=4 163 B6R0.2 CC(=O)NC(=N)N CNP0201651.0 [0,0,1,0,0,0|3,0,0]=4 164 B6R0.2 CC(=O)NC(=O)C CNP0582746.0 [0,0,1,0,0,0|1,0,0]=2 165 B6R0.2 CC(=O)NC(=O)N CNP0114939.0 [0,0,1,0,0,0|2,0,0]=3 166 B6R0.2 CC(=O)NC(=S)N CNP0147596.0 [0,0,1,0,0,0|2,1,0]=4 167 B6R0.2 CC(=O)OC(=O)C CNP0296904.0 [0,0,1,0,0,0|0,0,0]=1 168 B6R0.2 CC(=O)OC(C)C CNP0234567.0 [0,0,1,0,0,0|1,0,1]=3 169 B6R0.2 CC(=O)SC(=O)C CNP0165468.0 [0,0,1,0,0,0|0,1,0]=2 170 B6R0.2 CC(=S)OC(=S)C CNP0526914.0 [0,0,1,0,0,0|0,2,0]=3 171 B6R0.2 CC(=S)OC(C)C CNP0539735.0 [0,0,1,0,0,0|1,1,1]=4 172 B6R0.2 NC(=O)CC(=O)N CNP0249745.0 [0,0,1,0,0,0|3,0,0]=4 173 B6R0.2 NC(=O)CC(=O)O CNP0514577.0 [0,0,1,0,0,0|3,0,0]=4 174 B6R0.2 NC(=O)NC(=O)O CNP0125227.0 [0,0,1,0,0,0|3,0,0]=4 175 B6R0.2 O=C(Cl)CC(=O)Cl CNP0314978.0 [0,0,1,0,0,0|3,0,0]=4 176 B6R0.2 O=C(O)CC(=O)O CNP0327247.0 [0,0,1,0,0,0|3,0,0]=4 177 B6R0.4 C#CNCC(=O)O CNP0073758.0 [0,0,1,0,0,0|2,0,1]=4 178 B6R0.4 C=CC=CC(=O)O CNP0076475.0 [0,0,1,0,0,0|1,0,2]=4 179 B6R0.4 C=CCCC(=O)C CNP0610109.0 [0,0,1,0,0,0|2,0,0]=3 180 B6R0.4 C=CCCC(=O)N CNP0118917.0 [0,0,1,0,0,0|2,0,0]=3 181 B6R0.4 C=CCCC(=O)O CNP0003359.0 [0,0,1,0,0,0|1,0,0]=2 182 B6R0.4 C=CCCC(C)O CNP0519217.0 [0,0,1,0,0,0|2,0,1]=4 183 B6R0.4 C=CCOC(=O)C CNP0175648.0 [0,0,1,0,0,0|3,0,0]=4 184 B6R0.4 C=CCSC(=O)C CNP0301401.0 [0,0,1,0,0,0|3,0,0]=4 185 B6R0.4 CC(=CCC=O)C CNP0094675.0 [0,0,1,0,0,0|2,0,1]=4 186 B6R0.4 CC(=O)CCC=O CNP0261239.0 [0,0,1,0,0,0|1,0,0]=2 187 B6R0.4 CC(C)CCC=O CNP0198082.0 [0,0,1,0,0,0|2,0,1]=4 188 B6R0.4 CC=CCC(=O)O CNP0610144.0 [0,0,1,0,0,0|1,0,1]=3 189 B6R0.4 CCCCC(=O)C CNP0194685.0 [0,0,1,0,0,0|2,0,1]=4 190 B6R0.4 CCCCC(=O)N CNP0248834.0 [0,0,1,0,0,0|2,0,1]=4 191 B6R0.4 CCCCC(=O)O CNP0144818.0 [0,0,1,0,0,0|1,0,1]=3 192 B6R0.4 CCCC[11C](=O)O CNP0540258.0 [0,0,1,0,0,0|1,0,1]=3 193 B6R0.4 CCNCC(=O)O CNP0076362.0 [0,0,1,0,0,0|2,0,1]=4 194 B6R0.4 CCOCC(=O)O CNP0229583.0 [0,0,1,0,0,0|2,0,1]=4 195 B6R0.4 CNCCC(=O)O CNP0502963.0 [0,0,1,0,0,0|2,0,0]=3 196 B6R0.4 CSCCC(=O)C CNP0353152.0 [0,0,1,0,0,0|3,0,0]=4 197 B6R0.4 CSCCC(=O)N CNP0220146.0 [0,0,1,0,0,0|3,0,0]=4 198 B6R0.4 CSCCC(=O)O CNP0143779.0 [0,0,1,0,0,0|2,0,0]=3 199 B6R0.4 C[N+]CCC(=O)[O-] CNP0588104.0 [0,0,1,0,0,0|2,0,1]=4 200 B6R0.4 C[S+](C)CCC=O CNP0136791.0 [0,0,1,0,0,0|3,0,0]=4 201 B6R0.4 N=C(N)NCC=O CNP0478435.0 [0,0,1,0,0,0|3,0,0]=4 202 B6R0.4 N=CNCC(=O)O CNP0218776.0 [0,0,1,0,0,0|2,0,0]=3 203 B6R0.4 NC(=O)CCCO CNP0573523.0 [0,0,1,0,0,0|1,0,2]=4 204 B6R0.4 NCCCC(=O)O CNP0116256.0 [0,0,1,0,0,0|1,0,1]=3 205 B6R0.4 O=C(O)CCCO CNP0236331.0 [0,0,1,0,0,0|0,0,2]=3 206 B6R0.4 O=C([O-])CCCO CNP0492590.0 [0,0,1,0,0,0|0,0,3]=4 207 B6R0.4 O=CCCC(=O)O CNP0318740.0 [0,0,1,0,0,0|0,0,0]=1 208 B6R0.4 O=CNCC(=O)O CNP0082901.0 [0,0,1,0,0,0|1,0,0]=2 209 B6R1.4 C[C@@H]1CCC1=O CNP0253900.1 [0,0,0,0,1,0|1,0,1]=3 210 B6R1.5 C[C@H]1CC(=O)O1 CNP0232064.1 [0,0,0,0,1,0|1,0,1]=3 211 B6R1.5 O=C1C[C@@H](O1)O CNP0300715.1 [0,0,0,0,1,0|0,0,2]=3 212 B8R1.3 CC1=CCC(=O)CC1 CNP0134778.0 [0,0,0,0,0,1|2,0,0]=3 213 B8R1.3 CC1CCC(=O)CC1 CNP0165916.0 [0,0,0,0,0,1|2,0,1]=4 214 B8R1.3 CC1CCC(=O)CO1 CNP0611860.0 [0,0,0,0,0,1|1,0,1]=3 215 B8R1.3 CN1CCC(=O)CC1 CNP0180189.0 [0,0,0,0,0,1|3,0,0]=4 216 B8R1.3 O=C1C=CC(=O)C=C1 CNP0164682.0 [0,0,0,0,0,1|1,0,2]=4 217 B8R1.3 O=C1C=CC(=O)CC1 CNP0076081.0 [0,0,0,0,0,1|1,0,0]=2 218 B8R1.3 O=C1C=CC(=O)OC1 CNP0611320.0 [0,0,0,0,0,1|0,0,2]=3 219 B8R1.3 O=C1CCC(=O)CC1 CNP0521419.0 [0,0,0,0,0,1|1,0,0]=2 220 B8R1.3 O=C1CCC(=O)OC1 CNP0357956.0 [0,0,0,0,0,1|0,0,0]=1 221 B8R1.3 O=C1CNC(=O)CN1 CNP0395351.0 [0,0,0,0,0,1|2,0,0]=3 222 B8R1.4 CC1=CC(=O)CCC1 CNP0209762.0 [0,0,0,0,0,1|2,0,0]=3 223 B8R1.4 CC1=CC(=O)CCO1 CNP0226568.0 [0,0,0,0,0,1|2,0,0]=3 224 B8R1.4 CC1=CC(=O)OCC1 CNP0413900.0 [0,0,0,0,0,1|2,0,0]=3 225 B8R1.4 CC1=CCCC(=C1)C CNP0118398.0 [0,0,0,0,0,1|3,0,0]=4 226 B8R1.4 CC1=CCCC(=O)C1 CNP0076330.0 [0,0,0,0,0,1|2,0,0]=3 227 B8R1.4 CC1=CCC[C@H](O1)C CNP0262118.1 [0,0,0,0,0,1|2,0,1]=4 228 B8R1.4 CC1=CSCC(=O)N1 CNP0035027.0 [0,0,0,0,0,1|2,0,1]=4 229 B8R1.4 CC1CCOC(=O)C1 CNP0282964.0 [0,0,0,0,0,1|2,0,1]=4 230 B8R1.4 C[C@@H]1CC=CC(=O)O1 CNP0386711.2 [0,0,0,0,0,1|1,0,2]=4 231 B8R1.4 C[C@@H]1CCCC(=O)C1 CNP0243495.2 [0,0,0,0,0,1|2,0,1]=4 232 B8R1.4 C[C@@H]1CCCC(=O)O1 CNP0340427.1 [0,0,0,0,0,1|1,0,1]=3 233 B8R1.4 C[C@H]1CC=CC(=O)O1 CNP0386711.1 [0,0,0,0,0,1|1,0,2]=4 234 B8R1.4 C[C@H]1CCCC(=O)C1 CNP0243495.1 [0,0,0,0,0,1|2,0,1]=4 235 B8R1.4 C[C@H]1CCCC(=O)O1 CNP0340427.2 [0,0,0,0,0,1|1,0,1]=3 236 B8R1.4 C[C@H]1CCNC(=S)O1 CNP0313391.1 [0,0,0,0,0,1|1,1,1]=4 237 B8R1.4 O=C1C=C(CCC1)O CNP0445529.0 [0,0,0,0,0,1|1,0,1]=3 238 B8R1.4 O=C1C=C(CCO1)O CNP0610564.0 [0,0,0,0,0,1|1,0,1]=3 239 B8R1.4 O=C1C=CNC(=O)N1 CNP0289236.0 [0,0,0,0,0,1|1,0,2]=4 240 B8R1.4 O=C1C=COC(=O)O1 CNP0127081.0 [0,0,0,0,0,1|0,0,2]=3 241 B8R1.4 O=C1CCCC(=O)O1 CNP0609625.0 [0,0,0,0,0,1|0,0,0]=1 242 B8R1.4 O=C1CCNC(=O)N1 CNP0329983.0 [0,0,0,0,0,1|1,0,0]=2 243 B8R1.4 OC1=NC(=NCC1)O CNP0488616.0 [0,0,0,0,0,1|1,0,2]=4 244 B5R0.1 C#CCC(=O)O CNP0049385.0 [1,0,1,0,0,0|0,0,2]=4 245 B5R0.1 C=C(C)C=CC CNP0348667.0 [1,0,1,0,0,0|2,0,0]=4 246 B5R0.1 C=C(O)CCC CNP0003382.0 [1,0,1,0,0,0|1,0,1]=4 247 B5R0.1 C=CCC(=O)C CNP0385825.0 [1,0,1,0,0,0|1,0,1]=4 248 B5R0.1 C=CCC(=O)N CNP0292806.0 [1,0,1,0,0,0|1,0,1]=4 249 B5R0.1 C=CCC(=O)O CNP0172155.0 [1,0,1,0,0,0|0,0,1]=3 250 B5R0.1 C=COC(=O)C CNP0003526.0 [1,0,1,0,0,0|0,0,1]=3 251 B5R0.1 CC(=CC=O)C CNP0325416.0 [1,0,1,0,0,0|2,0,0]=4 252 B5R0.1 CC(=O)CCO CNP0251527.0 [1,0,1,0,0,0|1,0,1]=4 253 B5R0.1 CC(=O)CCS CNP0404753.0 [1,0,1,0,0,0|1,1,0]=4 254 B5R0.1 CC(=O)OCS CNP0547679.0 [1,0,1,0,0,0|0,1,1]=4 255 B5R0.1 CC(C)OC=O CNP0079775.0 [1,0,1,0,0,0|1,0,1]=4 256 B5R0.1 CC=CC(=O)C CNP0158055.0 [1,0,1,0,0,0|1,0,0]=3 257 B5R0.1 CC=CC(=O)Cl CNP0018733.0 [1,0,1,0,0,0|2,0,0]=4 258 B5R0.1 CC=CC(=O)N CNP0376163.0 [1,0,1,0,0,0|2,0,0]=4 259 B5R0.1 CC=CC(=O)O CNP0379669.0 [1,0,1,0,0,0|1,0,1]=4 260 B5R0.1 CC=CC(=O)S CNP0128183.0 [1,0,1,0,0,0|2,0,0]=4 261 B5R0.1 CCCC(=O)C CNP0169448.0 [1,0,1,0,0,0|1,0,1]=4 262 B5R0.1 CCCC(=O)N CNP0115101.0 [1,0,1,0,0,0|1,0,1]=4 263 B5R0.1 CCCC(=O)O CNP0259447.0 [1,0,1,0,0,0|0,0,1]=3 264 B5R0.1 CCCC(=O)[O-] CNP0521413.0 [1,0,1,0,0,0|0,0,2]=4 265 B5R0.1 CCNC(=O)C CNP0260078.0 [1,0,1,0,0,0|1,0,1]=4 266 B5R0.1 CCOC(=O)C CNP0322418.0 [1,0,1,0,0,0|0,0,1]=3 267 B5R0.1 CCOC(=O)N CNP0336700.0 [1,0,1,0,0,0|1,0,1]=4 268 B5R0.1 CCOC(=O)O CNP0166515.0 [1,0,1,0,0,0|1,0,1]=4 269 B5R0.1 CCO[13C](=O)C CNP0577601.0 [1,0,1,0,0,0|0,0,1]=3 270 B5R0.1 CCSC(=O)C CNP0274861.0 [1,0,1,0,0,0|0,1,1]=4 271 B5R0.1 CNCC(=O)O CNP0307073.0 [1,0,1,0,0,0|1,0,1]=4 272 B5R0.1 CNCC(=O)O CNP0563704.0 [1,0,1,0,0,0|1,0,1]=4 273 B5R0.1 COCC(=O)C CNP0581024.0 [1,0,1,0,0,0|2,0,0]=4 274 B5R0.1 COCC(=O)O CNP0343219.0 [1,0,1,0,0,0|1,0,1]=4 275 B5R0.1 CSCC(=O)C CNP0002513.0 [1,0,1,0,0,0|2,0,0]=4 276 B5R0.1 CSCC(=O)O CNP0447839.0 [1,0,1,0,0,0|1,0,1]=4 277 B5R0.1 C[C@@H](O)CC=O CNP0197470.1 [1,0,1,0,0,0|1,0,1]=4 278 B5R0.1 C[Se]CC(=O)O CNP0526449.0 [1,0,1,0,0,0|1,0,1]=4 279 B5R0.1 C[Te]CC(=O)O CNP0537189.0 [1,0,1,0,0,0|1,0,1]=4 280 B5R0.1 N#CCC(=O)O CNP0269115.0 [1,0,1,0,0,0|1,0,1]=4 281 B5R0.1 NCCC(=O)O CNP0226336.0 [1,0,1,0,0,0|1,0,0]=3 282 B5R0.1 NCCP(=O)O CNP0498602.0 [1,0,1,0,0,0|2,0,0]=4 283 B5R0.1 NCC[S@@](=O)O CNP0211926.2 [1,0,1,0,0,0|2,0,0]=4 284 B5R0.1 NCC[S@](=O)O CNP0211926.1 [1,0,1,0,0,0|2,0,0]=4 285 B5R0.1 NOCC(=O)O CNP0293826.0 [1,0,1,0,0,0|2,0,0]=4 286 B5R0.1 O=C(O)C=CBr CNP0310992.0 [1,0,1,0,0,0|1,0,1]=4 287 B5R0.1 O=C(O)C=CCl CNP0293481.0 [1,0,1,0,0,0|1,0,1]=4 288 B5R0.1 O=C(O)C=CI CNP0239582.0 [1,0,1,0,0,0|1,0,1]=4 289 B5R0.1 O=C(O)CCO CNP0228379.0 [1,0,1,0,0,0|0,0,1]=3 290 B5R0.1 O=C(O)CCS CNP0097385.0 [1,0,1,0,0,0|0,1,0]=3 291 B5R0.1 O=C(O)CNO CNP0316873.0 [1,0,1,0,0,0|1,0,1]=4 292 B5R0.1 O=CCC(=O)O CNP0149091.0 [1,0,1,0,0,0|0,0,0]=2 293 B5R0.1 [C-]#[N+]CC(=O)O CNP0534475.0 [1,0,1,0,0,0|1,0,1]=4 294 B5R0.2 C=CC=CCC CNP0495438.0 [1,0,1,0,0,0|2,0,0]=4 295 B5R0.2 C=CCCC=C CNP0079781.0 [1,0,1,0,0,0|2,0,0]=4 296 B5R0.2 C=CCCC=O CNP0076959.0 [1,0,1,0,0,0|1,0,0]=3 297 B5R0.2 C=CCCCO CNP0003396.0 [1,0,1,0,0,0|1,0,1]=4 298 B5R0.2 C=CCOC=O CNP0541341.0 [1,0,1,0,0,0|2,0,0]=4 299 B5R0.2 CC=CCC=O CNP0167409.0 [1,0,1,0,0,0|1,0,1]=4 300 B5R0.2 CCC=CC=O CNP0328747.0 [1,0,1,0,0,0|1,0,0]=3 301 B5R0.2 CCCCC=O CNP0361186.0 [1,0,1,0,0,0|1,0,1]=4 302 B5R0.2 CCCOC=O CNP0326097.0 [1,0,1,0,0,0|0,0,1]=3 303 B5R0.2 CSCCC=O CNP0136743.0 [1,0,1,0,0,0|2,0,0]=4 304 B5R0.2 N#CCCC=O CNP0181263.0 [1,0,1,0,0,0|1,0,1]=4 305 B5R0.2 NCCCC=O CNP0359033.0 [1,0,1,0,0,0|1,0,1]=4 306 B5R0.2 O=CC=CCO CNP0112016.0 [1,0,1,0,0,0|2,0,0]=4 307 B5R0.2 O=CCCC=O CNP0053830.0 [1,0,1,0,0,0|0,0,0]=2 308 B5R0.3 C=C(C=O)CC CNP0542605.0 [1,0,1,0,0,0|1,0,0]=3 309 B5R0.3 C=CC(=O)CC CNP0362181.0 [1,0,1,0,0,0|1,0,0]=3 310 B5R0.3 C=CC(=O)OC CNP0217866.0 [1,0,1,0,0,0|2,0,0]=4 311 B5R0.3 CC=C(C)C=O CNP0281160.0 [1,0,1,0,0,0|1,0,1]=4 312 B5R0.3 CC=C(C)CC CNP0247687.0 [1,0,1,0,0,0|2,0,0]=4 313 B5R0.3 CCC(=CS)C CNP0025997.0 [1,0,1,0,0,0|1,1,0]=4 314 B5R0.3 CCC(=O)C=O CNP0301331.0 [1,0,1,0,0,0|0,0,0]=2 315 B5R0.3 CCC(=O)CC CNP0270305.0 [1,0,1,0,0,0|1,0,1]=4 316 B5R0.3 CCC(=O)CO CNP0165007.0 [1,0,1,0,0,0|0,0,2]=4 317 B5R0.3 CCC(=O)NN CNP0281170.0 [1,0,1,0,0,0|2,0,0]=4 318 B5R0.3 CCC(=O)OC CNP0166631.0 [1,0,1,0,0,0|0,0,1]=3 319 B5R0.3 CCC(=O)SC CNP0240172.0 [1,0,1,0,0,0|0,1,1]=4 320 B5R0.3 CC[C@@H](C)C=O CNP0220551.2 [1,0,1,0,0,0|1,0,1]=4 321 B5R0.3 CC[C@H](C)C=O CNP0220551.1 [1,0,1,0,0,0|1,0,1]=4 322 B5R0.3 CNC(=O)OC CNP0483114.0 [1,0,1,0,0,0|1,0,1]=4 323 B5R0.3 COC(=O)CI CNP0017842.0 [1,0,1,0,0,0|1,0,1]=4 324 B5R1.1 C1=CCC=C1 CNP0588646.0 [2,0,0,0,0,0|1,0,1]=4 325 B5R1.1 C1=CCCC1 CNP0534738.0 [2,0,0,0,0,0|1,0,1]=4 326 B5R1.1 C1=CNCC1 CNP0527065.0 [2,0,0,0,0,0|2,0,0]=4 327 B5R1.1 C1=COC=C1 CNP0601420.0 [2,0,0,0,0,0|0,0,2]=4 328 B5R1.1 C1=COCC1 CNP0540644.0 [2,0,0,0,0,0|0,0,2]=4 329 B5R1.1 C1=CSCC1 CNP0496655.0 [2,0,0,0,0,0|2,0,0]=4 330 B5R1.1 C1=NCCC1 CNP0581055.0 [2,0,0,0,0,0|1,0,1]=4 331 B5R1.1 C1=PCCC1 CNP0609027.0 [2,0,0,0,0,0|1,0,1]=4 332 B5R1.1 C1CCOC1 CNP0507941.0 [2,0,0,0,0,0|0,0,2]=4 333 B7R0.2 CCC(=CC(=O)C)C CNP0380051.0 [0,1,1,0,0,0|2,0,0]=4 334 B7R0.2 CCC(=CC(=O)O)C CNP0340018.0 [0,1,1,0,0,0|2,0,0]=4 335 B7R0.2 CCC(=O)C=C(C)C CNP0540144.0 [0,1,1,0,0,0|2,0,0]=4 336 B7R0.2 CCC(=O)CC(=O)O CNP0066606.0 [0,1,1,0,0,0|1,0,0]=3 337 B7R0.2 CCC(=O)NC(=O)C CNP0168988.0 [0,1,1,0,0,0|1,0,0]=3 338 B7R0.2 CCC(=O)OC(C)C CNP0250066.0 [0,1,1,0,0,0|1,0,1]=4 339 B7R0.2 CC[C@@H](C)OC(=O)C CNP0076550.2 [0,1,1,0,0,0|1,0,1]=4 340 B7R0.2 CC[C@H](C)OC(=O)C CNP0076550.1 [0,1,1,0,0,0|1,0,1]=4 341 B7R0.2 CNC(=O)NC(=O)C CNP0066396.0 [0,1,1,0,0,0|2,0,0]=4 342 B7R0.2 CNC(=O)NC(=O)O CNP0113940.0 [0,1,1,0,0,0|2,0,0]=4 343 B7R0.2 COC(=O)CC(=O)C CNP0086286.0 [0,1,1,0,0,0|2,0,0]=4 344 B7R0.2 COC(=O)CC(=O)O CNP0461449.0 [0,1,1,0,0,0|2,0,0]=4 345 B7R0.2 COC(=O)NC(=O)N CNP0291245.0 [0,1,1,0,0,0|2,0,0]=4 346 B7R0.2 O=C(O)CC(=O)CBr CNP0292204.0 [0,1,1,0,0,0|2,0,0]=4 347 B7R0.3 C=CCSC(=O)CC CNP0172366.0 [0,1,1,0,0,0|1,1,0]=4 348 B7R0.3 CCC(=O)C=CC=O CNP0194060.0 [0,1,1,0,0,0|1,0,0]=3 349 B7R0.3 CCC(=O)OCCO CNP0095595.0 [0,1,1,0,0,0|0,0,2]=4 350 B7R0.3 CCC=CC(=O)CC CNP0166330.0 [0,1,1,0,0,0|2,0,0]=4 351 B7R0.3 CCCOC(=O)CC CNP0296678.0 [0,1,1,0,0,0|1,0,1]=4 352 B7R0.3 COC(=O)CCC=O CNP0246367.0 [0,1,1,0,0,0|2,0,0]=4 353 B7R0.5 CCOC(=O)C(C)C CNP0230163.0 [0,1,1,0,0,0|1,0,1]=4 354 B7R0.5 CCOC(=O)C(C)S CNP0003364.0 [0,1,1,0,0,0|1,0,1]=4 355 B7R0.5 CCOC(=O)[C@@H](C)O CNP0196373.1 [0,1,1,0,0,0|1,0,1]=4 356 B7R0.5 CCOC(=O)[C@H](C)O CNP0196373.2 [0,1,1,0,0,0|1,0,1]=4 357 B7R0.7 C=CCC(=O)OCC CNP0305215.0 [0,1,1,0,0,0|2,0,0]=4 358 B7R0.7 CC(=CC=O)CCO CNP0162817.0 [0,1,1,0,0,0|2,0,0]=4 359 B7R0.7 CC=CC(=O)CCC CNP0003369.0 [0,1,1,0,0,0|2,0,0]=4 360 B7R0.7 CC=CC(=O)OCC CNP0251499.0 [0,1,1,0,0,0|2,0,0]=4 361 B7R0.7 CCCC(=O)OCC CNP0232050.0 [0,1,1,0,0,0|1,0,1]=4 362 B7R0.7 CCOC(=O)C=CBr CNP0103315.0 [0,1,1,0,0,0|2,0,0]=4 363 B7R0.7 CCOC(=O)C=CCl CNP0155772.0 [0,1,1,0,0,0|2,0,0]=4 364 B7R0.7 CCOC(=O)C=CI CNP0229422.0 [0,1,1,0,0,0|2,0,0]=4 365 B7R0.7 CCOC(=O)CCS CNP0347470.0 [0,1,1,0,0,0|1,0,1]=4 366 B7R0.7 CCOC(=O)CNC CNP0575591.0 [0,1,1,0,0,0|1,0,1]=4 367 B7R0.7 CCOC(=O)CSC CNP0330528.0 [0,1,1,0,0,0|1,0,1]=4 368 B7R0.7 CCOC(=O)OCC CNP0167765.0 [0,1,1,0,0,0|1,0,1]=4 369 B7R0.10 CC=C(C)C(=O)CC CNP0305910.0 [0,1,1,0,0,0|2,0,0]=4 370 B7R0.10 CCC(=O)C(=CN)C CNP0051930.0 [0,1,1,0,0,0|2,0,0]=4 371 B7R0.10 COC(=O)[C@H](C)C=O CNP0094897.1 [0,1,1,0,0,0|2,0,0]=4 372 B7R0.9 CC(=O)OP(=O)(O)O CNP0284907.0 [0,1,1,0,0,0|2,0,0]=4 373 B7R0.16 CC(=O)C(=N)C(=O)O CNP0486933.0 [0,1,1,0,0,0|2,0,0]=4 374 B7R0.16 CC(=O)C(=N)C(=O)[O] CNP0577857.0 [0,1,1,0,0,0|2,0,0]=4 375 B7R0.16 CC(=O)C(C)C(=O)C CNP0423013.0 [0,1,1,0,0,0|1,0,0]=3 376 B7R0.16 CC(=O)C(C)C(=O)O CNP0002342.0 [0,1,1,0,0,0|2,0,0]=4 377 B7R0.16 CC(=O)N(C)C(=O)C CNP0313606.0 [0,1,1,0,0,0|1,0,0]=3 378 B7R0.16 CC(=O)[C@H](N)C(=O)O CNP0211201.1 [0,1,1,0,0,0|2,0,0]=4 379 B7R0.4 C=CCCCC(=O)O CNP0553840.0 [0,1,1,0,0,0|1,0,0]=3 380 B7R0.4 C=CCNCC(=O)O CNP0542042.0 [0,1,1,0,0,0|1,0,0]=3 381 B7R0.4 CC(=O)CCCC=O CNP0331218.0 [0,1,1,0,0,0|1,0,0]=3 382 B7R0.4 CC(=O)NCCC=O CNP0100556.0 [0,1,1,0,0,0|1,0,0]=3 383 B7R0.4 CC=CCCC(=O)O CNP0086055.0 [0,1,1,0,0,0|1,0,0]=3 384 B7R0.4 CCC=CCC(=O)O CNP0276461.0 [0,1,1,0,0,0|1,0,1]=4 385 B7R0.4 CCCCCC(=O)O CNP0210437.0 [0,1,1,0,0,0|1,0,1]=4 386 B7R0.4 CCCCC[14C](=O)O CNP0563421.0 [0,1,1,0,0,0|1,0,1]=4 387 B7R0.4 CCOCCC(=O)O CNP0566237.0 [0,1,1,0,0,0|1,0,1]=4 388 B7R0.4 CNCCCC(=O)O CNP0216187.0 [0,1,1,0,0,0|1,0,1]=4 389 B7R0.4 N#CCCCC(=O)O CNP0192028.0 [0,1,1,0,0,0|1,0,1]=4 390 B7R0.4 NCCCCC(=O)O CNP0167970.0 [0,1,1,0,0,0|1,0,1]=4 391 B7R0.4 NCCNCC(=O)O CNP0461877.0 [0,1,1,0,0,0|1,0,1]=4 392 B7R0.4 NN=CNCC(=O)O CNP0018426.0 [0,1,1,0,0,0|2,0,0]=4 393 B7R0.4 O=C(O)CCCCO CNP0601188.0 [0,1,1,0,0,0|0,0,2]=4 394 B7R0.4 O=C(O)CNCCO CNP0333030.0 [0,1,1,0,0,0|0,0,2]=4 395 B7R0.4 O=CCCCC(=O)O CNP0051154.0 [0,1,1,0,0,0|0,0,0]=2 396 B7R0.6 C=C(C)CCC(=O)C CNP0003362.0 [0,1,1,0,0,0|2,0,0]=4 397 B7R0.6 CC(=CCC(=O)O)C CNP0178388.0 [0,1,1,0,0,0|1,0,1]=4 398 B7R0.6 CC(=O)C=CC(=O)O CNP0237218.0 [0,1,1,0,0,0|0,0,2]=4 399 B7R0.6 CC(=O)CCC(=O)C CNP0291926.0 [0,1,1,0,0,0|1,0,0]=3 400 B7R0.6 CC(=O)CCC(=O)O CNP0267906.0 [0,1,1,0,0,0|0,0,0]=2 401 B7R0.6 CC(=O)CCC(=O)[O-] CNP0515624.0 [0,1,1,0,0,0|0,0,1]=3 402 B7R0.6 CC(=O)CCC(=O)[O-] CNP0577778.0 [0,1,1,0,0,0|0,0,1]=3 403 B7R0.6 CC(=O)COC(=O)C CNP0316161.0 [0,1,1,0,0,0|2,0,0]=4 404 B7R0.6 CC(=O)NCC(=O)O CNP0232085.0 [0,1,1,0,0,0|1,0,0]=3 405 B7R0.6 CC(C)CCC(=O)O CNP0414918.0 [0,1,1,0,0,0|1,0,1]=4 406 B7R0.6 CS(C)CCC(=O)O CNP0168459.0 [0,1,1,0,0,0|2,0,0]=4 407 B7R0.6 C[C@H](O)CCC(=O)O CNP0154959.1 [0,1,1,0,0,0|0,0,2]=4 408 B7R0.6 C[S+](C)CCC(=O)O CNP0349807.0 [0,1,1,0,0,0|2,0,0]=4 409 B7R0.6 C[S+](C)CCC(=O)O CNP0550706.0 [0,1,1,0,0,0|2,0,0]=4 410 B7R0.6 C[S@+]([O-])CCC(=O)O CNP0497394.1 [0,1,1,0,0,0|1,0,1]=4 411 B7R0.6 C[S](C)CCC(=O)O CNP0603322.0 [0,1,1,0,0,0|2,0,0]=4 412 B7R0.6 N=C(N)NCC(=O)O CNP0177921.0 [0,1,1,0,0,0|2,0,0]=4 413 B7R0.6 NC(=NCC(=O)O)N CNP0491691.0 [0,1,1,0,0,0|2,0,0]=4 414 B7R0.6 NC(=O)C=CC(=O)O CNP0299428.0 [0,1,1,0,0,0|0,0,2]=4 415 B7R0.6 NC(=O)CCC(=O)N CNP0188909.0 [0,1,1,0,0,0|1,0,0]=3 416 B7R0.6 NC(=O)CCC(=O)O CNP0115008.0 [0,1,1,0,0,0|0,0,0]=2 417 B7R0.6 NC(=O)NCC(=O)O CNP0369831.0 [0,1,1,0,0,0|1,0,0]=3 418 B7R0.6 O=C(Br)CCC(=O)Br CNP0117937.0 [0,1,1,0,0,0|1,0,0]=3 419 B7R0.6 O=C(Cl)CCC(=O)Cl CNP0384530.0 [0,1,1,0,0,0|1,0,0]=3 420 B7R0.6 O=C(Cl)CC[N+](=O)[O-] CNP0468600.0 [0,1,1,0,0,0|1,0,1]=4 421 B7R0.6 O=C(O)C#CC(=O)O CNP0197927.0 [0,1,1,0,0,0|0,0,2]=4 422 B7R0.6 O=C(O)C=CC(=O)O CNP0289193.0 [0,1,1,0,0,0|0,0,2]=4 423 B7R0.6 O=C(O)CCC(=O)O CNP0332012.0 [0,1,1,0,0,0|0,0,0]=2 424 B7R0.6 O=C(O)CC[N+](=O)[O-] CNP0337272.0 [0,1,1,0,0,0|1,0,0]=3 425 B7R0.6 O=C(O)CNC(=O)O CNP0611653.0 [0,1,1,0,0,0|1,0,0]=3 426 B7R0.6 O=C(O)CN[N+](=O)[O-] CNP0570107.0 [0,1,1,0,0,0|2,0,0]=4 427 B7R0.6 O=C([O-])C=CC(=O)O CNP0594402.0 [0,1,1,0,0,0|0,0,2]=4 428 B7R0.6 O=C([O-])CCC(=O)[O-] CNP0594813.0 [0,1,1,0,0,0|0,0,1]=3 429 B7R1.1 O=CC1=CC=CO1 CNP0178160.0 [1,1,0,0,0,0|0,0,2]=4 430 B7R1.4 C=C1CCOC1=O CNP0195400.0 [1,1,0,0,0,0|0,0,2]=4 431 B7R1.4 CC1=CCCC1=O CNP0196465.0 [1,1,0,0,0,0|1,0,0]=3 432 B7R1.4 CC1=CCOC1=O CNP0216253.0 [1,1,0,0,0,0|2,0,0]=4 433 B7R1.4 CC1COCC1=O CNP0611227.0 [1,1,0,0,0,0|2,0,0]=4 434 B7R1.4 CC1SCCC1=O CNP0395315.0 [1,1,0,0,0,0|2,0,0]=4 435 B7R1.4 CN1CC=CC1=O CNP0611983.0 [1,1,0,0,0,0|2,0,0]=4 436 B7R1.4 CN1CCCC1=O CNP0203476.0 [1,1,0,0,0,0|1,0,1]=4 437 B7R1.4 C[C@@H]1CCCC1=O CNP0165073.2 [1,1,0,0,0,0|1,0,1]=4 438 B7R1.4 C[C@@H]1CCOC1=O CNP0290908.1 [1,1,0,0,0,0|0,0,1]=3 439 B7R1.4 C[C@@H]1OCCC1=O CNP0116291.1 [1,1,0,0,0,0|2,0,0]=4 440 B7R1.4 C[C@H]1CCCC1=O CNP0165073.1 [1,1,0,0,0,0|1,0,1]=4 441 B7R1.4 C[C@H]1CCOC1=O CNP0290908.2 [1,1,0,0,0,0|0,0,1]=3 442 B7R1.4 C[C@H]1OCCC1=O CNP0116291.2 [1,1,0,0,0,0|2,0,0]=4 443 B7R1.4 N[C@@H]1CCOC1=O CNP0258027.3 [1,1,0,0,0,0|0,0,1]=3 444 B7R1.4 N[C@@H]1CONC1=O CNP0204572.1 [1,1,0,0,0,0|2,0,0]=4 445 B7R1.4 N[C@H]1CCOC1=O CNP0258027.2 [1,1,0,0,0,0|0,0,1]=3 446 B7R1.4 N[C@H]1CCSC1=O CNP0082695.1 [1,1,0,0,0,0|0,1,1]=4 447 B7R1.4 N[C@H]1CONC1=O CNP0204572.2 [1,1,0,0,0,0|2,0,0]=4 448 B7R1.4 O=C1C=CCC1=O CNP0612212.0 [1,1,0,0,0,0|1,0,1]=4 449 B7R1.4 O=C1CCC=C1O CNP0104225.0 [1,1,0,0,0,0|1,0,0]=3 450 B7R1.4 O=C1CCCC1=O CNP0086052.0 [1,1,0,0,0,0|1,0,1]=4 451 B7R1.4 O=C1COCC1S CNP0188638.0 [1,1,0,0,0,0|2,0,0]=4 452 B7R1.4 O=C1NCC[C@H]1O CNP0289134.1 [1,1,0,0,0,0|1,0,1]=4 453 B7R1.4 O=C1OCC=C1O CNP0541078.0 [1,1,0,0,0,0|2,0,0]=4 454 B7R1.15 O=C1C=C(C1=O)O CNP0313124.0 [0,1,0,0,1,0|0,0,2]=4 455 B7R1.17 C[C@]1(CCC1=O)O CNP0198495.1 [0,1,0,0,1,0|0,0,2]=4 456 B9R1.69 CC1=C(OC(=O)CC1)C CNP0612037.0 [0,1,0,0,0,1|1,0,0]=3 457 B9R1.69 CC1=CCC(=O)[C@H](C1)C CNP0328483.1 [0,1,0,0,0,1|2,0,0]=4 458 B9R1.69 CC1CC(=O)OCC1O CNP0415088.0 [0,1,0,0,0,1|0,0,2]=4 459 B9R1.69 C[C@@H]1CC(=O)C=CC1=O CNP0273693.1 [0,1,0,0,0,1|1,0,0]=3 460 B9R1.69 C[C@@H]1CCC(=O)O[C@H]1C CNP0250448.1 [0,1,0,0,0,1|1,0,1]=4 461 B9R1.69 C[C@@H]1NC(=O)CNC1=O CNP0190271.1 [0,1,0,0,0,1|2,0,0]=4 462 B9R1.69 C[C@@H]1OC(=O)CC[C@@H]1C CNP0250448.2 [0,1,0,0,0,1|1,0,1]=4 463 B9R1.69 C[C@H]1NC(=O)CNC1=O CNP0190271.2 [0,1,0,0,0,1|2,0,0]=4 464 B9R1.69 C[C@H]1O[C@@H](CCC1=O)O CNP0334218.1 [0,1,0,0,0,1|0,0,2]=4 465 B9R1.69 O=C1C[C@H]([C@H](CO1)O)O CNP0254942.1 [0,1,0,0,0,1|0,0,2]=4 466 B9R1.2 CC[C@H]1CCCC(=O)O1 CNP0210303.1 [0,1,0,0,0,1|1,0,1]=4 467 B9R1.2 CNC1=CC(=O)CCC1 CNP0160818.0 [0,1,0,0,0,1|2,0,0]=4 468 B9R1.2 COC1=CC(=O)OCC1 CNP0195461.0 [0,1,0,0,0,1|1,0,1]=4 469 B9R1.3 CC1=C(C(=O)CCO1)O CNP0273822.0 [0,1,0,0,0,1|2,0,0]=4 470 B9R1.3 CC1C(=O)CCCC1=O CNP0609104.0 [0,1,0,0,0,1|1,0,0]=3 471 B9R1.34 CC1=CC(=O)CC(C1)C CNP0386862.0 [0,1,0,0,0,1|2,0,0]=4 472 B9R1.34 CC1OC(=O)CC(=O)O1 CNP0094345.0 [0,1,0,0,0,1|2,0,0]=4 473 B9R1.34 C[C@@H]1CC(=CC(=O)O1)O CNP0195692.1 [0,1,0,0,0,1|1,0,1]=4 474 B9R1.34 C[C@@H]1C[C@H](CC(=O)O1)O CNP0232226.2 [0,1,0,0,0,1|1,0,1]=4 475 B9R1.34 C[C@H]1CC(=CC(=O)O1)O CNP0195692.2 [0,1,0,0,0,1|1,0,1]=4 476 B9R1.34 C[C@H]1C[C@@H](CC(=O)O1)O CNP0232226.1 [0,1,0,0,0,1|1,0,1]=4 477 B9R1.34 O=C1CC(=O)NC(=O)N1 CNP0594836.0 [0,1,0,0,0,1|1,0,1]=4 478 B9R1.7 CCCC1=CC(=O)CC1 CNP0248705.0 [0,2,0,0,0,0|2,0,0]=4 479 B9R1.7 CCC[C@H]1CCC(=O)O1 CNP0172695.1 [0,2,0,0,0,0|1,0,1]=4 480 B9R1.7 CCO[C@H]1CCC(=O)O1 CNP0310487.1 [0,2,0,0,0,0|0,0,2]=4 481 B9R1.7 CNC[C@H]1CCC(=O)O1 CNP0475322.1 [0,2,0,0,0,0|1,0,1]=4 482 B9R1.22 CCC1OC(=O)CC1C CNP0611861.0 [0,2,0,0,0,0|1,0,1]=4 483 B9R1.22 O=C1C[C@@H]([C@H](O1)CO)O CNP0110439.1 [0,2,0,0,0,0|0,0,2]=4 484 B9R1.23 O=C1O[C@@H](C[C@@H]1O)CO CNP0181020.1 [0,2,0,0,0,0|0,0,2]=4 485 B9R1.35 CC(=O)[C@@H]1CCC(=O)O1 CNP0235501.1 [0,2,0,0,0,0|0,0,1]=3 486 B9R1.35 CC(C)C1=CC(=O)CC1 CNP0206297.0 [0,2,0,0,0,0|2,0,0]=4 487 B9R1.35 CC(C)[C@@H]1CCC(=O)O1 CNP0292712.2 [0,2,0,0,0,0|1,0,1]=4 488 B9R1.35 CC(C)[C@H]1CCC(=O)O1 CNP0292712.1 [0,2,0,0,0,0|1,0,1]=4 489 B9R1.35 C[C@@H](O)C1=CC(=O)CC1 CNP0072529.1 [0,2,0,0,0,0|1,0,1]=4 490 B9R1.35 C[C@@H](O)[C@@H]1CCC(=O)O1 CNP0205569.1 [0,2,0,0,0,0|0,0,2]=4 491 B9R1.35 C[C@H](O)[C@H]1CCC(=O)O1 CNP0205569.2 [0,2,0,0,0,0|0,0,2]=4 492 B9R1.35 NC(=O)[C@@H]1CCC(=O)N1 CNP0295319.2 [0,2,0,0,0,0|1,0,1]=4 493 B9R1.35 NC(=O)[C@H]1CCC(=O)N1 CNP0295319.1 [0,2,0,0,0,0|1,0,1]=4 494 B9R1.35 NC(=O)[C@H]1CCC(=O)O1 CNP0031489.1 [0,2,0,0,0,0|0,0,1]=3 495 B9R1.35 O=C1CC=C(N1)C(=O)O CNP0530811.0 [0,2,0,0,0,0|1,0,1]=4 496 B9R1.35 O=C1CC[C@@H](N1)C(=O)O CNP0206174.1 [0,2,0,0,0,0|1,0,1]=4 497 B9R1.35 O=C1CC[C@@H](O1)C(=O)O CNP0464408.1 [0,2,0,0,0,0|0,0,1]=3 498 B9R1.35 O=C1CC[C@H](N1)C(=O)O CNP0206174.2 [0,2,0,0,0,0|1,0,1]=4 499 B9R1.125 C=CC1(CCC(=O)O1)C CNP0341884.0 [0,2,0,0,0,0|1,0,1]=4 500 B9R1.132 CCC1=C(C(=O)CC1)O CNP0259371.0 [0,2,0,0,0,0|2,0,0]=4 501 B9R1.37 CC1=C(C(=O)C[C@H]1C)O CNP0318056.1 [0,2,0,0,0,0|2,0,0]=4 502 B9R1.37 CC1=C(C(=O)OC1=O)C CNP0306912.0 [0,2,0,0,0,0|0,0,2]=4 503 B9R1.37 CC1=C(C(=O)[C@@H](C1)C)C CNP0135578.1 [0,2,0,0,0,0|2,0,0]=4 504 B9R1.37 CC1=C(C(=O)[C@@H](C1)C)O CNP0306768.1 [0,2,0,0,0,0|2,0,0]=4 505 B9R1.37 CC1=C(C(=O)[C@H](C1)O)C CNP0357100.1 [0,2,0,0,0,0|2,0,0]=4 506 B9R1.37 CC1=C(C(C(=O)O1)O)C CNP0600080.0 [0,2,0,0,0,0|1,0,1]=4 507 B9R1.37 CC1=CC(=O)C(C1C)C CNP0591733.0 [0,2,0,0,0,0|2,0,0]=4 508 B9R1.37 CC1=CC(=O)[C@H]([C@@H]1O)O CNP0355647.1 [0,2,0,0,0,0|2,0,0]=4 509 B9R1.37 CN1C(=O)NC(=O)[C@H]1O CNP0169363.1 [0,2,0,0,0,0|2,0,0]=4 510 B9R1.37 C[C@@H]1C(=O)NC(=O)N1C CNP0319297.1 [0,2,0,0,0,0|2,0,0]=4 511 B9R1.37 C[C@@H]1NC(=O)N(C1=O)O CNP0326383.1 [0,2,0,0,0,0|2,0,0]=4 512 B9R1.37 C[C@@H]1OC(=O)C(C1O)O CNP0227310.1 [0,2,0,0,0,0|1,0,1]=4 513 B9R1.37 C[C@@H]1OC(=O)[C@@H]([C@H]1O)O CNP0227310.2 [0,2,0,0,0,0|1,0,1]=4 514 B9R1.37 C[C@H]1[C@@H](C(=O)O[C@@H]1C)N CNP0418917.1 [0,2,0,0,0,0|1,0,1]=4 515 B9R1.38 CC1(OC(=O)C[C@H]1O)C CNP0199015.1 [0,2,0,0,0,0|1,0,1]=4 516 B9R1.38 CC1(OC(=O)NC1=O)C CNP0571707.0 [0,2,0,0,0,0|2,0,0]=4 517 B9R1.38 CC1=CC(=O)C(C1)(C)C CNP0143665.0 [0,2,0,0,0,0|2,0,0]=4 518 B9R1.38 CC1=CC(=O)CC1(C)C CNP0611990.0 [0,2,0,0,0,0|2,0,0]=4 519 B9R1.27 CC1=C(C(=O)CC1)CO CNP0391930.0 [0,2,0,0,0,0|2,0,0]=4 520 B9R1.27 CCC1=C(CCC1=O)C CNP0197955.0 [0,2,0,0,0,0|2,0,0]=4 521 B9R1.27 CCN1C(=O)CCC1=O CNP0304586.0 [0,2,0,0,0,0|1,0,0]=3 522 B9R1.27 COC1=C(CCC1=O)C CNP0163251.0 [0,2,0,0,0,0|2,0,0]=4 523 B9R1.198 CS1(=O)(CCC(=O)O1)O CNP0407926.0 [0,2,0,0,0,0|1,0,0]=3 524 B7R1.3 O=C1C=CCCC1 CNP0212151.0 [0,0,1,1,0,0|2,0,0]=4 525 B7R1.3 O=C1CC=CCC1 CNP0481976.0 [0,0,1,1,0,0|2,0,0]=4 526 B7R1.3 O=C1CCC=CO1 CNP0002518.0 [0,0,1,1,0,0|1,0,0]=3 527 B7R1.3 O=C1CCCC=N1 CNP0335756.0 [0,0,1,1,0,0|2,0,0]=4 528 B7R1.3 O=C1CCCCO1 CNP0237404.0 [0,0,1,1,0,0|1,0,1]=4 529 B7R1.12 C=C1CC1C(=O)C CNP0082059.0 [0,0,1,1,0,0|2,0,0]=4 530 B7R1.12 CC(=O)C1C=C1C CNP0335802.0 [0,0,1,1,0,0|2,0,0]=4 531 B7R1.18 O=C(O)[C@@H]1CCN1 CNP0146840.1 [0,0,1,1,0,0|1,0,1]=4 532 B7R1.18 O=C(O)[C@H]1CCN1 CNP0146840.2 [0,0,1,1,0,0|1,0,1]=4 533 B9R2.25 NC1=NC(=O)N2C1C2 CNP0517914.0 [0,0,0,1,0,1|2,0,0]=4 534 B5R0.5 C=C(C)C(=C)C CNP0186706.0 [0,0,1,0,1,0|2,0,0]=4 535 B5R0.5 C=C(C)C(=O)C CNP0137327.0 [0,0,1,0,1,0|1,0,0]=3 536 B5R0.5 C=C(C)C(=O)Cl CNP0281632.0 [0,0,1,0,1,0|2,0,0]=4 537 B5R0.5 C=C(C)C(=O)N CNP0186369.0 [0,0,1,0,1,0|2,0,0]=4 538 B5R0.5 C=C(C)C(=O)O CNP0147624.0 [0,0,1,0,1,0|2,0,0]=4 539 B5R0.5 CC(=C(C)C)C CNP0192659.0 [0,0,1,0,1,0|2,0,0]=4 540 B5R0.5 CC(=C(C)O)C CNP0164530.0 [0,0,1,0,1,0|1,0,1]=4 541 B5R0.5 CC(=N)C(=O)O CNP0556238.0 [0,0,1,0,1,0|2,0,0]=4 542 B5R0.5 CC(=O)C(=O)C CNP0153215.0 [0,0,1,0,1,0|0,0,0]=2 543 B5R0.5 CC(=O)C(=O)N CNP0289593.0 [0,0,1,0,1,0|1,0,0]=3 544 B5R0.5 CC(=O)C(=O)O CNP0269827.0 [0,0,1,0,1,0|1,0,0]=3 545 B5R0.5 CC(=O)C(C)C CNP0209504.0 [0,0,1,0,1,0|1,0,1]=4 546 B5R0.5 CC(=O)C(C)S CNP0409589.0 [0,0,1,0,1,0|0,1,1]=4 547 B5R0.5 CC(=O)N(C)C CNP0083052.0 [0,0,1,0,1,0|2,0,0]=4 548 B5R0.5 CC(=O)[C@@H](C)O CNP0395416.2 [0,0,1,0,1,0|0,0,2]=4 549 B5R0.5 CC(=O)[C@H](C)O CNP0395416.1 [0,0,1,0,1,0|0,0,2]=4 550 B5R0.5 NC(=O)C(=O)N CNP0365298.0 [0,0,1,0,1,0|2,0,0]=4 551 B5R0.5 NC(=O)C(=O)O CNP0300477.0 [0,0,1,0,1,0|2,0,0]=4 552 B5R0.5 O=C(Br)C(=O)Br CNP0244658.0 [0,0,1,0,1,0|2,0,0]=4 553 B5R0.5 O=C(O)C(=O)O CNP0235859.0 [0,0,1,0,1,0|2,0,0]=4 554 B5R0.5 O=[13C](O)[13C](=O)O CNP0502595.0 [0,0,1,0,1,0|2,0,0]=4 555 B5R1.2 O=C1CCO1 CNP0555602.0 [1,0,0,0,1,0|0,0,0]=2 556 B9R1.48 CC1=CC(=O)NCCC1 CNP0425910.0 [0,0,0,0,0,2|2,0,0]=4 557 B9R1.48 C[C@H]1CCCCC(=O)O1 CNP0109717.1 [0,0,0,0,0,2|1,0,1]=4 558 B9R1.48 O=C1CCCCC(=O)C1 CNP0554115.0 [0,0,0,0,0,2|1,0,0]=3 559 B9R1.48 O=C1CCCCC(=O)O1 CNP0322939.0 [0,0,0,0,0,2|0,0,0]=2 560 B9R1.48 O=C1CCCNC(=O)N1 CNP0110595.0 [0,0,0,0,0,2|1,0,0]=3