0 B9R0.44 CC(CC=O)CC(C)(C)C CNP0185599.0 [0,0,0,0,0,0|0,0,0]=0 1 B9R0.44 CC(CCO)CC(C)(C)C CNP0077264.0 [0,0,0,0,0,0|0,0,2]=2 2 B9R0.44 CCCC(C)CC(C)(C)C CNP0003380.0 [0,0,0,0,0,0|1,0,1]=2 3 B9R0.44 CCCC(C)O[Si](C)(C)C CNP0498695.0 [0,0,0,0,0,0|2,1,1]=4 4 B8R0.5 C/C=C/[C@@H](O)CC(C)C CNP0115092.2 [1,0,0,0,0,0|2,0,1]=4 5 B8R0.5 C/C=C\[C@H](O)CC(C)C CNP0115092.1 [1,0,0,0,0,0|2,0,1]=4 6 B8R0.5 C=CC[C@@H](O)C[C@@H](C)O CNP0069442.4 [1,0,0,0,0,0|3,0,0]=4 7 B8R0.5 C=CC[C@@H](O)C[C@H](C)O CNP0069442.3 [1,0,0,0,0,0|3,0,0]=4 8 B8R0.5 C=CC[C@H](O)C[C@@H](C)O CNP0069442.1 [1,0,0,0,0,0|3,0,0]=4 9 B8R0.5 C=CC[C@H](O)C[C@H](C)O CNP0069442.2 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.5 CC(=CC=O)CC(C)C CNP0364248.0 [1,0,0,0,0,0|0,0,2]=3 11 B8R0.5 CCCC(C)CC(C)C CNP0086425.0 [1,0,0,0,0,0|1,0,1]=3 12 B8R0.5 CCCC(C)CC(C)O CNP0100557.0 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.21 CC(C)(C)OCCCN CNP0186216.0 [1,0,0,0,0,0|2,0,1]=4 14 B8R0.21 CC(C)(S)CCOC=O CNP0002927.0 [1,0,0,0,0,0|2,0,0]=3 15 B8R0.21 CCCCCC(C)(C)S CNP0505610.0 [1,0,0,0,0,0|2,0,1]=4 16 B8R0.21 CSCCC[N+](C)(C)C CNP0070476.0 [1,0,0,0,0,0|3,0,0]=4 17 B8R0.21 C[N+](C)(C)CCCC=O CNP0530420.0 [1,0,0,0,0,0|1,0,0]=2 18 B8R0.24 CC=C(C)CC(C)(C)C CNP0003427.0 [1,0,0,0,0,0|1,0,1]=3 19 B8R0.24 CC[C@H](C)CC(C)(C)O CNP0378790.1 [1,0,0,0,0,0|1,0,1]=3 20 B8R0.24 COC(C)C[N+](C)(C)C CNP0501897.0 [1,0,0,0,0,0|2,0,1]=4 21 B10R0.31 CC(=O)C=C(C)CC(C)(C)O CNP0396167.0 [0,1,0,0,0,0|1,0,2]=4 22 B10R0.31 CC(=O)O[C@@H](C)C[N+](C)(C)C CNP0504728.1 [0,1,0,0,0,0|2,0,0]=3 23 B10R0.31 CC(=O)O[C@H](C)C[N+](C)(C)C CNP0504728.2 [0,1,0,0,0,0|2,0,0]=3 24 B10R0.31 CC(C[N+](C)(C)C)OC(=N)[O-] CNP0479165.0 [0,1,0,0,0,0|2,0,1]=4 25 B10R0.31 C[C@@H](C[N+](C)(C)C)OC(=O)N CNP0569301.1 [0,1,0,0,0,0|2,0,0]=3 26 B10R0.31 C[C@H](C[N+](C)(C)C)OC(=O)N CNP0569301.2 [0,1,0,0,0,0|2,0,0]=3 27 B10R0.31 C[N+](C)(C)CC(=O)CC(=O)[O-] CNP0235581.0 [0,1,0,0,0,0|2,0,1]=4 28 B10R0.31 C[N+](C)(C)C[C@@H](N)CC(=O)O CNP0558664.2 [0,1,0,0,0,0|2,0,0]=3 29 B10R0.31 C[N+](C)(C)C[C@@H](O)CC(=O)O CNP0508718.1 [0,1,0,0,0,0|2,0,0]=3 30 B10R0.31 C[N+](C)(C)C[C@@H](O)CC(=O)[O-] CNP0533545.1 [0,1,0,0,0,0|2,0,0]=3 31 B10R0.31 C[N+](C)(C)C[C@H](N)CC(=O)O CNP0558664.1 [0,1,0,0,0,0|2,0,0]=3 32 B10R0.31 C[N+](C)(C)C[C@H](N)CC(=O)[O-] CNP0541676.1 [0,1,0,0,0,0|2,0,0]=3 33 B10R0.31 C[N+](C)(C)C[C@H](O)CC(=O)O CNP0508718.2 [0,1,0,0,0,0|2,0,0]=3 34 B10R0.31 C[N+](C)(C)C[C@H](O)CC(=O)O CNP0508718.4 [0,1,0,0,0,0|2,0,0]=3 35 B10R0.31 C[N+](C)(C)C[C@H](O)CC(=O)[O-] CNP0533545.2 [0,1,0,0,0,0|2,0,0]=3 36 B10R0.31 [14CH3][N+]([14CH3])([14CH3])C[C@@H](O)CC(=O)O CNP0508718.3 [0,1,0,0,0,0|2,0,0]=3 37 B10R1.329 C=C1C=C(CC(C1)(C)C)C CNP0130960.0 [0,0,0,1,0,0|1,0,2]=4 38 B10R1.329 CC1(CC(=O)C=C(C1)O)C CNP0462432.0 [0,0,0,1,0,0|1,0,2]=4 39 B10R1.329 CC1(CC(=O)CC(=O)C1)C CNP0566053.0 [0,0,0,1,0,0|1,0,1]=3 40 B10R1.329 CC1=CC(=O)CC(C1)(C)C CNP0196251.0 [0,0,0,1,0,0|0,0,2]=3 41 B10R1.329 CC1=CC(=O)OC(C1)(C)C CNP0077000.0 [0,0,0,1,0,0|1,0,2]=4 42 B10R1.329 CC1=CC(CC(=O)C1)(C)C CNP0135841.0 [0,0,0,1,0,0|0,0,2]=3 43 B10R1.329 CC1=C[C@@H](CC(C1)(C)C)O CNP0077291.2 [0,0,0,1,0,0|2,0,1]=4 44 B10R1.329 CC1=C[C@H](CC(C1)(C)C)O CNP0077291.1 [0,0,0,1,0,0|2,0,1]=4 45 B10R1.329 CC1CC(CC(C1)(C)C)O CNP0003654.0 [0,0,0,1,0,0|0,0,2]=3 46 B10R1.329 C[C@@H]1CC(=O)CC(C1)(C)C CNP0419285.1 [0,0,0,1,0,0|0,0,0]=1 47 B10R1.329 C[C@@]1(CC(=O)O[C@H](C1)O)O CNP0293170.1 [0,0,0,1,0,0|3,0,0]=4 48 B8R0.14 CC(=CC=O)C(C)(C)C CNP0060587.0 [0,0,0,0,1,0|0,0,2]=3 49 B7R0.2 C=CC(C)CC(C)C CNP0104195.0 [2,0,0,0,0,0|0,0,1]=3 50 B7R0.2 CC(=CC(C)C)C=O CNP0076574.0 [2,0,0,0,0,0|0,0,2]=4 51 B7R0.2 CC(C)CC(N)C=O CNP0502927.0 [2,0,0,0,0,0|1,0,0]=3 52 B7R0.2 CC(C)CC(N)C=O CNP0510216.0 [2,0,0,0,0,0|1,0,0]=3 53 B7R0.2 CC(C)CC(N)C=O CNP0549122.0 [2,0,0,0,0,0|1,0,0]=3 54 B7R0.2 CC(C)CC(N)C=O CNP0579101.0 [2,0,0,0,0,0|1,0,0]=3 55 B7R0.2 CC(C)CC(N)C=O CNP0579301.0 [2,0,0,0,0,0|1,0,0]=3 56 B7R0.2 CC(C)CC(N)C=O CNP0595026.0 [2,0,0,0,0,0|1,0,0]=3 57 B7R0.2 CC(C)C[C@@H](N)CO CNP0295420.1 [2,0,0,0,0,0|1,0,1]=4 58 B7R0.2 CC(C)C[C@H](C)C=O CNP0563358.1 [2,0,0,0,0,0|0,0,0]=2 59 B7R0.2 CC(C)C[C@H](N)CO CNP0295420.2 [2,0,0,0,0,0|1,0,1]=4 60 B7R0.2 CC[C@H](C)CC(C)C CNP0229015.1 [2,0,0,0,0,0|0,0,1]=3 61 B7R0.2 C[C@@H](O)C[C@H](N)C=O CNP0116023.1 [2,0,0,0,0,0|2,0,0]=4 62 B7R0.2 C[C@H](O)C[C@H](N)C=O CNP0116023.2 [2,0,0,0,0,0|2,0,0]=4 63 B7R0.4 C=CCCCC(C)C CNP0359236.0 [2,0,0,0,0,0|1,0,0]=3 64 B7R0.4 CC(=O)CCCC=O CNP0331218.0 [2,0,0,0,0,0|1,0,1]=4 65 B7R0.4 CC(C)CCCCO CNP0497904.0 [2,0,0,0,0,0|0,0,2]=4 66 B7R0.4 CC(C)CCNC=O CNP0473179.0 [2,0,0,0,0,0|1,0,0]=3 67 B7R0.4 CC(C)CCOC=O CNP0324042.0 [2,0,0,0,0,0|1,0,0]=3 68 B7R0.4 CC(C)CCON=O CNP0341686.0 [2,0,0,0,0,0|2,0,0]=4 69 B7R0.4 CCCCCC(C)C CNP0146536.0 [2,0,0,0,0,0|1,0,1]=4 70 B7R0.4 [CH2]CCCCC(C)C CNP0488090.0 [2,0,0,0,0,0|1,0,1]=4 71 B7R0.7 CC=CC(C)CCC CNP0084706.0 [2,0,0,0,0,0|1,0,1]=4 72 B7R0.7 CCCC(C)CC=O CNP0405888.0 [2,0,0,0,0,0|0,0,0]=2 73 B7R0.7 CCCC(C)CCC CNP0137963.0 [2,0,0,0,0,0|1,0,1]=4 74 B7R0.7 CCC[C@@H](C)CCO CNP0076379.1 [2,0,0,0,0,0|0,0,2]=4 75 B7R0.7 CCC[C@H](C)CCO CNP0076379.2 [2,0,0,0,0,0|0,0,2]=4 76 B7R0.8 C=CCC[N+](C)(C)C CNP0507277.0 [2,0,0,0,0,0|1,0,1]=4 77 B7R0.8 CC(C)(C)C#CC=O CNP0610546.0 [2,0,0,0,0,0|0,0,2]=4 78 B7R0.8 CC(C)(C)C=CC=O CNP0514771.0 [2,0,0,0,0,0|0,0,2]=4 79 B7R0.8 CC(C)(C)OCCN CNP0068463.0 [2,0,0,0,0,0|2,0,0]=4 80 B7R0.8 CCCCC(C)(C)C CNP0139885.0 [2,0,0,0,0,0|0,0,1]=3 81 B7R0.8 CCCSC(C)(C)C CNP0177431.0 [2,0,0,0,0,0|1,0,1]=4 82 B7R0.9 C=C(C)CC(C)(C)C CNP0205743.0 [2,0,0,0,0,0|0,0,1]=3 83 B7R0.9 CC(=O)CC(C)(C)N CNP0308677.0 [2,0,0,0,0,0|1,0,1]=4 84 B7R0.9 CC(=O)CC(C)(C)O CNP0333881.0 [2,0,0,0,0,0|1,0,1]=4 85 B7R0.9 CC(=O)CC(C)(C)S CNP0003365.0 [2,0,0,0,0,0|1,0,1]=4 86 B7R0.9 CC(=O)C[N+](C)(C)C CNP0490253.0 [2,0,0,0,0,0|1,0,1]=4 87 B7R0.9 CC(C)CC(C)(C)C CNP0079943.0 [2,0,0,0,0,0|0,0,0]=2 88 B7R0.9 CC(C)CC(C)(C)O CNP0085669.0 [2,0,0,0,0,0|1,0,0]=3 89 B7R0.9 CN(C)CC(C)(C)O CNP0312346.0 [2,0,0,0,0,0|2,0,0]=4 90 B7R0.9 C[C@@H](O)CC(C)(C)O CNP0352838.2 [2,0,0,0,0,0|1,0,1]=4 91 B7R0.9 C[C@H](O)CC(C)(C)O CNP0352838.1 [2,0,0,0,0,0|1,0,1]=4 92 B9R0.6 C[C@@H](O)[C@@H](O)[C@@H](O)CC=O CNP0169464.3 [1,1,0,0,0,0|2,0,0]=4 93 B9R0.6 C[C@@H](O)[C@@H](O)[C@H](O)CC=O CNP0169464.2 [1,1,0,0,0,0|2,0,0]=4 94 B9R0.6 C[C@@H](O)[C@H](O)[C@@H](O)CC=O CNP0169464.1 [1,1,0,0,0,0|2,0,0]=4 95 B9R0.6 C[C@H](O)[C@@H](O)[C@@H](N)CC=O CNP0343704.1 [1,1,0,0,0,0|2,0,0]=4 96 B9R0.14 CCCC(CO)CC(C)C CNP0076276.0 [1,1,0,0,0,0|1,0,1]=4 97 B9R0.34 CCCC(C)CC(C)CC CNP0083059.0 [1,1,0,0,0,0|1,0,1]=4 98 B9R0.53 CC(=O)C[C@@H](C)CC(C)C CNP0357030.1 [1,1,0,0,0,0|0,0,0]=2 99 B9R0.53 CC(=O)O[C@H](C)CC(C)C CNP0489311.1 [1,1,0,0,0,0|1,0,0]=3 100 B9R0.53 CC(C)CC(C)CC(C)C CNP0076048.0 [1,1,0,0,0,0|1,0,1]=4 101 B9R0.53 CC(C)CC(N)CC(=O)O CNP0415809.0 [1,1,0,0,0,0|1,0,0]=3 102 B9R0.53 CC(C)CC(O)CC(=O)O CNP0002352.0 [1,1,0,0,0,0|1,0,0]=3 103 B9R0.53 C[C@H](N)C[C@H](N)CC(=O)O CNP0118793.1 [1,1,0,0,0,0|2,0,0]=4 104 B9R0.20 CCCCCC(C)(C)CC CNP0233685.0 [1,1,0,0,0,0|1,0,1]=4 105 B9R0.56 CC(=O)CCCC(C)(C)C CNP0540441.0 [1,1,0,0,0,0|0,0,0]=2 106 B9R0.56 CC(=O)OCCC(C)(C)S CNP0128324.0 [1,1,0,0,0,0|2,0,0]=4 107 B9R0.56 CC(=O)OCC[As+](C)(C)C CNP0017843.0 [1,1,0,0,0,0|2,0,0]=4 108 B9R0.56 CC(=O)OCC[N+](C)(C)C CNP0482920.0 [1,1,0,0,0,0|2,0,0]=4 109 B9R0.56 CC(=O)OCC[N+](C)(C)C CNP0521268.0 [1,1,0,0,0,0|2,0,0]=4 110 B9R0.56 CC(=O)OCC[N+](C)(C)C CNP0569856.0 [1,1,0,0,0,0|2,0,0]=4 111 B9R0.56 CC(=O)OCC[N+](C)(C)C CNP0583054.0 [1,1,0,0,0,0|2,0,0]=4 112 B9R0.56 CC(=O)OCC[N+](C)(C)C CNP0584438.0 [1,1,0,0,0,0|2,0,0]=4 113 B9R0.56 C[N+](C)(C)CCCC(=O)O CNP0083679.0 [1,1,0,0,0,0|1,0,0]=3 114 B9R0.56 C[N+](C)(C)CCCC(=O)[O-] CNP0082937.0 [1,1,0,0,0,0|1,0,0]=3 115 B9R0.56 C[N+](C)(C)CCOC(=O)N CNP0529912.0 [1,1,0,0,0,0|2,0,0]=4 116 B9R0.56 C[N+](C)(C)CCOC(=O)N CNP0532437.0 [1,1,0,0,0,0|2,0,0]=4 117 B9R0.22 CCC(C)CC(C)(C)CC CNP0084850.0 [1,1,0,0,0,0|0,0,1]=3 118 B9R0.57 CC(C)(O)C[C@H](N)C(=O)O CNP0190763.1 [1,1,0,0,0,0|2,0,0]=4 119 B9R0.10 CC(=O)C=C(C)C(C)(C)C CNP0041607.0 [0,1,0,0,1,0|0,0,2]=4 120 B9R0.10 C[C@@H](OP(=O)C)C(C)(C)C CNP0590954.1 [0,1,0,0,1,0|2,0,0]=4 121 B11R0.245 CCCCC(C)(C)CC(C)(C)C CNP0085633.0 [0,2,0,0,0,0|1,0,1]=4 122 B11R0.359 CC(CC(C)(C)C)CC(C)(C)C CNP0313021.0 [0,2,0,0,0,0|1,0,1]=4 123 B9R1.7 CCC[C@H]1CC[C@H](C1)C CNP0173723.1 [1,0,0,1,0,0|1,0,1]=4 124 B9R1.22 CC1CC(C(N1)C=O)O CNP0538839.0 [1,0,0,1,0,0|2,0,0]=4 125 B9R1.22 CC[C@@H]1C[C@@H](C[C@H]1C)C CNP0257399.1 [1,0,0,1,0,0|1,0,1]=4 126 B9R1.34 CC1=CC(=O)CC(C1)C CNP0386862.0 [1,0,0,1,0,0|0,0,2]=4 127 B9R1.34 CC1CC(CC(C1)O)C CNP0084709.0 [1,0,0,1,0,0|0,0,2]=4 128 B9R1.34 C[C@@H]1C[C@H](CC(=O)O1)O CNP0232226.2 [1,0,0,1,0,0|2,0,0]=4 129 B9R1.34 C[C@H]1C[C@@H](CC(=O)O1)O CNP0232226.1 [1,0,0,1,0,0|2,0,0]=4 130 B9R1.34 C[C@H]1C[C@@H](C[C@H](C1)C)C CNP0111309.1 [1,0,0,1,0,0|1,0,1]=4 131 B9R1.34 C[C@H]1C[C@H](C[C@H](C1)C)C CNP0566092.0 [1,0,0,1,0,0|1,0,1]=4 132 B9R1.38 CC1=CC(=O)C(C1)(C)C CNP0143665.0 [1,0,0,1,0,0|0,0,2]=4 133 B9R1.66 C[C@H]1CC=CC(C1)(C)C CNP0096572.1 [1,0,0,1,0,0|1,0,0]=3 134 B9R1.66 C[C@H]1CCCC(C1)(C)C CNP0230826.1 [1,0,0,1,0,0|1,0,1]=4 135 B9R1.133 CC1(OC[C@@H](O1)C=O)C CNP0250555.1 [1,0,0,1,0,0|2,0,0]=4 136 B9R1.36 C[C@H]1CC(CC1=O)(C)C CNP0151852.1 [1,0,0,1,0,0|0,0,0]=2 137 B9R1.40 C[C@H]1CCCCC1(C)C CNP0292350.1 [0,0,0,1,1,0|1,0,1]=4 138 B11R1.325 CC1=C(C(C[C@@H](C1)O)(C)C)C CNP0426650.1 [0,1,0,1,0,0|2,0,0]=4 139 B11R1.325 CC1=CC(=O)CC([C@@H]1O)(C)C CNP0421005.2 [0,1,0,1,0,0|0,0,2]=4 140 B11R1.325 CC1=CC(=O)CC([C@H]1O)(C)C CNP0421005.1 [0,1,0,1,0,0|0,0,2]=4 141 B11R1.325 CC1CC(=O)CC(C1C)(C)C CNP0465288.0 [0,1,0,1,0,0|0,0,0]=2 142 B11R1.325 CC1CC(=O)CC(C1O)(C)C CNP0611899.0 [0,1,0,1,0,0|0,0,0]=2 143 B11R1.325 C[C@@H]1CC(=O)CC(C1=O)(C)C CNP0253574.2 [0,1,0,1,0,0|0,0,1]=3 144 B11R1.325 C[C@H]1CC(=O)CC(C1=O)(C)C CNP0253574.1 [0,1,0,1,0,0|0,0,1]=3 145 B11R1.342 CC1(CCCC(=CC=O)C1)C CNP0143280.0 [0,1,0,1,0,0|0,0,2]=4 146 B11R1.390 CC1=C(CCC(C1)(C)C)C=O CNP0106998.0 [0,1,0,1,0,0|0,0,2]=4 147 B11R1.76 C[N+](C)(C)C[C@H]1CCC(=O)O1 CNP0550892.1 [0,1,0,1,0,0|2,0,0]=4 148 B11R1.488 C[N+]1(C[C@@H]([C@@H](C1)C(=O)[O-])O)C CNP0513147.3 [0,1,0,1,0,0|2,0,0]=4 149 B11R1.488 C[N+]1(C[C@@H]([C@H](C1)O)C(=O)[O-])C CNP0513147.1 [0,1,0,1,0,0|2,0,0]=4 150 B11R1.488 C[N+]1(C[C@H]([C@@H](C1)C(=O)O)O)C CNP0494640.1 [0,1,0,1,0,0|2,0,0]=4 151 B11R1.488 C[N+]1(C[C@H]([C@@H](C1)C(=O)[O-])O)C CNP0513147.2 [0,1,0,1,0,0|2,0,0]=4 152 B11R1.1362 CC1(CC(=O)CC(N1)(C)C)C CNP0113170.0 [0,1,0,1,0,0|1,0,0]=3 153 B11R1.1051 CC1(CC(=O)[C@@](C1)(C)C=O)C CNP0036714.1 [0,1,0,1,0,0|1,0,1]=4 154 B11R1.1051 CC1(CC(=O)[C@](C1)(C)C=O)C CNP0036714.2 [0,1,0,1,0,0|1,0,1]=4 155 B11R1.1361 CC1=C(C(=O)CC(C1)(C)C)O CNP0048893.0 [0,1,0,1,0,0|0,0,2]=4 156 B7R0.5 C=CCC(C)C(C)C CNP0601967.0 [1,0,0,0,1,0|1,0,0]=3 157 B7R0.5 CCC[C@H](C)C(C)C CNP0153562.1 [1,0,0,0,1,0|1,0,1]=4 158 B7R0.14 CC(C)(C)C(=O)C=O CNP0298052.0 [1,0,0,0,1,0|1,0,1]=4 159 B11R0.180 C[C@@H](CC=O)CCCC(C)(C)O CNP0276993.1 [0,0,0,0,0,2|1,0,0]=3 160 B11R0.180 C[C@H](CC=O)CCCC(C)(C)O CNP0276993.2 [0,0,0,0,0,2|1,0,0]=3