0 B7R0.10 C=C(CO)[C@@H](O)CO CNP0158092.2 [0,0,0,0,0,0|1,1,2]=4 1 B7R0.10 C=C(CO)[C@H](O)CO CNP0158092.1 [0,0,0,0,0,0|1,1,2]=4 2 B7R0.10 CCC(=O)[C@@H](C)CC CNP0326368.2 [0,0,0,0,0,0|1,1,1]=3 3 B7R0.10 CCC(=O)[C@H](C)CC CNP0326368.1 [0,0,0,0,0,0|1,1,1]=3 4 B7R0.10 CCC(C)C(N)C=O CNP0141097.0 [0,0,0,0,0,0|2,0,2]=4 5 B7R0.10 CCC(S)C(C)C=O CNP0191585.0 [0,0,0,0,0,0|0,0,2]=2 6 B7R0.10 CCC(S)C(C)CO CNP0361612.0 [0,0,0,0,0,0|0,0,0]=0 7 B7R0.10 CC[C@@H](C)C(=O)OC CNP0253021.1 [0,0,0,0,0,0|2,1,1]=4 8 B7R0.10 CC[C@@H](C)[C@@H](C)CC CNP0380511.1 [0,0,0,0,0,0|2,0,0]=2 9 B7R0.10 CC[C@@H](O)[C@@H](C)CC CNP0328845.1 [0,0,0,0,0,0|1,1,0]=2 10 B7R0.10 CC[C@H](C)C(=O)OC CNP0253021.2 [0,0,0,0,0,0|2,1,1]=4 11 B7R0.10 CC[C@H](C)[C@H](N)CO CNP0145696.1 [0,0,0,0,0,0|2,0,0]=2 12 B7R0.10 COC(=O)C(C)CO CNP0487988.0 [0,0,0,0,0,0|1,1,1]=3 13 B7R0.10 COC(=O)[C@@H](N)CO CNP0398727.2 [0,0,0,0,0,0|2,1,1]=4 14 B7R0.10 COC(=O)[C@@H](O)CO CNP0269483.1 [0,0,0,0,0,0|2,1,1]=4 15 B7R0.10 COC(=O)[C@H](O)CO CNP0269483.2 [0,0,0,0,0,0|2,1,1]=4 16 B7R0.10 C[C@@H](CO)/[N+](=N\O)/[O-] CNP0110510.1 [0,0,0,0,0,0|3,1,0]=4 17 B7R0.10 C[C@H](CO)N(O)N=O CNP0202103.1 [0,0,0,0,0,0|3,1,0]=4 18 B7R0.10 ClCC(Cl)C(Cl)CCl CNP0383043.0 [0,0,0,0,0,0|4,0,0]=4 19 B7R0.10 N=CC(O)C(O)CO CNP0082119.0 [0,0,0,0,0,0|2,1,1]=4 20 B7R0.10 N[C@@H](C=O)[C@@H](O)CO CNP0312963.1 [0,0,0,0,0,0|3,0,1]=4 21 B7R0.10 O=C(CO)[C@@H](O)CO CNP0200270.1 [0,0,0,0,0,0|2,1,1]=4 22 B7R0.10 O=C(CO)[C@H](O)CO CNP0200270.2 [0,0,0,0,0,0|2,1,1]=4 23 B7R0.10 O=C[C@H](O)[C@H](O)CO CNP0166180.1 [0,0,0,0,0,0|2,1,1]=4 24 B7R0.10 OC[C@@H](O)[C@@H](O)CO CNP0150660.1 [0,0,0,0,0,0|2,1,0]=3 25 B7R0.10 OC[C@@H](O)[C@H](O)CO CNP0150660.2 [0,0,0,0,0,0|2,1,0]=3 26 B7R0.10 OC[C@H](O)[C@@H](O)CO CNP0150660.3 [0,0,0,0,0,0|2,1,0]=3 27 B7R0.10 O[C@@H](CS)[C@@H](O)CS CNP0085649.2 [0,0,0,0,0,0|2,2,0]=4 28 B7R0.10 O[C@H](CS)[C@@H](O)CS CNP0085649.1 [0,0,0,0,0,0|2,2,0]=4 29 B7R0.10 O[C@H](CS)[C@H](O)CS CNP0085649.3 [0,0,0,0,0,0|2,2,0]=4 30 B6R0.1 C#C[C@@H](O)CCC CNP0226736.1 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.1 C#C[C@H](O)CCC CNP0226736.2 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.1 C=C(CO)CCO CNP0082069.0 [1,0,0,0,0,0|1,0,2]=4 33 B6R0.1 C=C[C@H](O)CCC CNP0193104.1 [1,0,0,0,0,0|2,0,1]=4 34 B6R0.1 CC(=CCO)CO CNP0277047.0 [1,0,0,0,0,0|1,0,2]=4 35 B6R0.1 CCC(Br)CCBr CNP0612222.0 [1,0,0,0,0,0|2,0,0]=3 36 B6R0.1 CCC(C)C=NO CNP0605626.0 [1,0,0,0,0,0|2,0,1]=4 37 B6R0.1 CCC(C)CC=O CNP0531748.0 [1,0,0,0,0,0|1,0,2]=4 38 B6R0.1 CCC=C(C)CO CNP0511576.0 [1,0,0,0,0,0|0,0,2]=3 39 B6R0.1 CCCC(=NO)C CNP0211014.0 [1,0,0,0,0,0|1,0,1]=3 40 B6R0.1 CCCC(=O)CC CNP0248158.0 [1,0,0,0,0,0|1,1,1]=4 41 B6R0.1 CCCC(=O)CO CNP0084314.0 [1,0,0,0,0,0|1,0,1]=3 42 B6R0.1 CCCC(C)C#N CNP0583202.0 [1,0,0,0,0,0|1,0,1]=3 43 B6R0.1 CCC[C@@H](C)C=O CNP0370387.1 [1,0,0,0,0,0|0,0,2]=3 44 B6R0.1 CCC[C@@H](C)CC CNP0407855.1 [1,0,0,0,0,0|1,0,0]=2 45 B6R0.1 CCC[C@@H](C)CO CNP0356704.1 [1,0,0,0,0,0|0,0,0]=1 46 B6R0.1 CCC[C@@H](C)SC CNP0188673.1 [1,0,0,0,0,0|2,0,0]=3 47 B6R0.1 CCC[C@@H](O)CC CNP0346810.2 [1,0,0,0,0,0|1,1,0]=3 48 B6R0.1 CCC[C@H](C)CC CNP0407855.2 [1,0,0,0,0,0|1,0,0]=2 49 B6R0.1 CCC[C@H](C)CO CNP0356704.2 [1,0,0,0,0,0|0,0,0]=1 50 B6R0.1 CCC[C@H](C)NC CNP0298650.1 [1,0,0,0,0,0|2,0,0]=3 51 B6R0.1 CCC[C@H](O)CC CNP0346810.1 [1,0,0,0,0,0|1,1,0]=3 52 B6R0.1 CCOC(C)CC CNP0086282.0 [1,0,0,0,0,0|2,0,0]=3 53 B6R0.1 CCOC(C)OC CNP0612171.0 [1,0,0,0,0,0|3,0,0]=4 54 B6R0.1 CCO[C@H](C)OO CNP0135079.1 [1,0,0,0,0,0|2,0,0]=3 55 B6R0.1 CCSC(C)SC CNP0611888.0 [1,0,0,0,0,0|3,0,0]=4 56 B6R0.1 CCSC(S)CC CNP0488688.0 [1,0,0,0,0,0|2,0,0]=3 57 B6R0.1 CC[C@@H](C)CCO CNP0260863.2 [1,0,0,0,0,0|1,0,0]=2 58 B6R0.1 CC[C@@H](C)SSC CNP0348346.1 [1,0,0,0,0,0|3,0,0]=4 59 B6R0.1 CC[C@H](C)CCO CNP0260863.1 [1,0,0,0,0,0|1,0,0]=2 60 B6R0.1 COC[C@@H](O)CO CNP0105123.1 [1,0,0,0,0,0|2,0,0]=3 61 B6R0.1 COC[C@H](O)CO CNP0105123.2 [1,0,0,0,0,0|2,0,0]=3 62 B6R0.1 NCC[C@@H](O)CN CNP0347226.2 [1,0,0,0,0,0|2,1,0]=4 63 B6R0.1 NCC[C@H](O)CN CNP0347226.1 [1,0,0,0,0,0|2,1,0]=4 64 B6R0.1 OCC[C@H](O)CO CNP0190269.1 [1,0,0,0,0,0|1,1,0]=3 65 B6R0.1 OCO[C@H](O)CO CNP0278922.1 [1,0,0,0,0,0|2,1,0]=4 66 B6R0.1 OC[C@@H](O)CSO CNP0536094.1 [1,0,0,0,0,0|2,1,0]=4 67 B6R0.3 C=C(C)[C@H](C)CC CNP0076705.1 [1,0,0,0,0,0|1,0,2]=4 68 B6R0.3 CC(C)C(C)CO CNP0127606.0 [1,0,0,0,0,0|1,0,0]=2 69 B6R0.3 CC(C)C(N)C=O CNP0484074.0 [1,0,0,0,0,0|2,0,1]=4 70 B6R0.3 CC(C)C(N)C=O CNP0491546.0 [1,0,0,0,0,0|2,0,1]=4 71 B6R0.3 CC(C)C(N)C=O CNP0498484.0 [1,0,0,0,0,0|2,0,1]=4 72 B6R0.3 CC(C)[C@@H](N)CO CNP0177308.2 [1,0,0,0,0,0|2,0,0]=3 73 B6R0.3 CC(C)[C@@H](O)C#N CNP0164289.1 [1,0,0,0,0,0|1,1,1]=4 74 B6R0.3 CC(C)[C@@H](S)CO CNP0191310.1 [1,0,0,0,0,0|1,0,0]=2 75 B6R0.3 CC(C)[C@H](N)CO CNP0177308.1 [1,0,0,0,0,0|2,0,0]=3 76 B6R0.3 CC(O)C(=O)CO CNP0185354.0 [1,0,0,0,0,0|1,1,1]=4 77 B6R0.3 CCC(=C(C)C)C CNP0076862.0 [1,0,0,0,0,0|1,0,2]=4 78 B6R0.3 CCC(=O)C(C)C CNP0169958.0 [1,0,0,0,0,0|0,1,1]=3 79 B6R0.3 CCC(=O)C(C)S CNP0003027.0 [1,0,0,0,0,0|0,2,1]=4 80 B6R0.3 CCC(=O)N(C)C CNP0205998.0 [1,0,0,0,0,0|1,1,1]=4 81 B6R0.3 CCC(=O)[C@H](C)N CNP0316941.1 [1,0,0,0,0,0|1,1,1]=4 82 B6R0.3 CCC(=O)[C@H](C)O CNP0287252.1 [1,0,0,0,0,0|0,1,1]=3 83 B6R0.3 CCC(O)C(=O)C CNP0413470.0 [1,0,0,0,0,0|0,1,2]=4 84 B6R0.3 CCC(O)C(C)C CNP0265736.0 [1,0,0,0,0,0|0,1,0]=2 85 B6R0.3 CCC(O)C(C)O CNP0519497.0 [1,0,0,0,0,0|0,1,0]=2 86 B6R0.3 CCC(S)C(=O)C CNP0064467.0 [1,0,0,0,0,0|0,0,2]=3 87 B6R0.3 CCC(S)C(C)C CNP0611989.0 [1,0,0,0,0,0|0,0,0]=1 88 B6R0.3 CC[C@@H](C)C(=O)C CNP0151175.1 [1,0,0,0,0,0|1,0,2]=4 89 B6R0.3 CC[C@@H](C)C(=O)O CNP0187792.1 [1,0,0,0,0,0|2,0,1]=4 90 B6R0.3 CC[C@@H](C)C(O)O CNP0597016.1 [1,0,0,0,0,0|2,0,0]=3 91 B6R0.3 CC[C@@H](C)[C@@H](C)O CNP0061619.1 [1,0,0,0,0,0|1,0,0]=2 92 B6R0.3 CC[C@@H](N)C(=O)O CNP0243222.1 [1,0,0,0,0,0|2,0,1]=4 93 B6R0.3 CC[C@@H](O)C(=O)C CNP0413470.1 [1,0,0,0,0,0|0,1,2]=4 94 B6R0.3 CC[C@@H](O)C(=O)O CNP0162708.1 [1,0,0,0,0,0|1,1,1]=4 95 B6R0.3 CC[C@H](C)C(=O)C CNP0151175.2 [1,0,0,0,0,0|1,0,2]=4 96 B6R0.3 CC[C@H](C)C(=O)O CNP0187792.2 [1,0,0,0,0,0|2,0,1]=4 97 B6R0.3 CC[C@H](C)C(C)C CNP0304167.1 [1,0,0,0,0,0|1,0,0]=2 98 B6R0.3 CC[C@H](C)[C@@H](C)O CNP0061619.2 [1,0,0,0,0,0|1,0,0]=2 99 B6R0.3 CC[C@H](N)C(=O)O CNP0243222.3 [1,0,0,0,0,0|2,0,1]=4 100 B6R0.3 CC[C@H](O)C(=O)O CNP0162708.2 [1,0,0,0,0,0|1,1,1]=4 101 B6R0.3 COC(=O)C(C)C CNP0354997.0 [1,0,0,0,0,0|1,1,1]=4 102 B6R0.3 COC(=O)[C@@H](C)O CNP0238296.2 [1,0,0,0,0,0|1,1,1]=4 103 B6R0.3 COC(=O)[C@H](C)O CNP0238296.1 [1,0,0,0,0,0|1,1,1]=4 104 B6R0.3 COC(=S)C(C)C CNP0507266.0 [1,0,0,0,0,0|1,0,2]=4 105 B6R0.3 CSC(C)C(C)C CNP0245218.0 [1,0,0,0,0,0|2,0,0]=3 106 B6R0.3 C[C@@H](CO)C(=O)O CNP0257203.1 [1,0,0,0,0,0|1,1,1]=4 107 B6R0.3 C[C@@H](O)[C@@H](C)CO CNP0424442.1 [1,0,0,0,0,0|0,1,0]=2 108 B6R0.3 C[C@@H](O)[C@@H](O)CO CNP0199934.3 [1,0,0,0,0,0|1,1,0]=3 109 B6R0.3 C[C@@H](O)[C@H](N)C=O CNP0119001.1 [1,0,0,0,0,0|2,0,1]=4 110 B6R0.3 C[C@@H](O)[C@H](N)CO CNP0049541.1 [1,0,0,0,0,0|1,1,0]=3 111 B6R0.3 C[C@@H](O)[C@H](O)CO CNP0199934.1 [1,0,0,0,0,0|1,1,0]=3 112 B6R0.3 C[C@H](CCl)N(C)C CNP0239301.1 [1,0,0,0,0,0|3,0,0]=4 113 B6R0.3 C[C@H](CO)C(=O)O CNP0257203.2 [1,0,0,0,0,0|1,1,1]=4 114 B6R0.3 C[C@H](O)[C@H](O)CO CNP0199934.2 [1,0,0,0,0,0|1,1,0]=3 115 B8R0.2 CC(=O)[C@@H](O)[C@H](O)CO CNP0176641.1 [0,1,0,0,0,0|1,1,1]=4 116 B8R0.2 CC(=O)[C@H](O)[C@H](O)CO CNP0176641.2 [0,1,0,0,0,0|1,1,1]=4 117 B8R0.2 CCC(=O)C(C)C(=O)O CNP0082310.0 [0,1,0,0,0,0|0,1,2]=4 118 B8R0.2 CCC(C)C(=O)C(C)C CNP0480087.0 [0,1,0,0,0,0|1,1,1]=4 119 B8R0.2 CCC(C)[C@@H](N)C(=O)O CNP0337843.4 [0,1,0,0,0,0|2,0,1]=4 120 B8R0.2 CCC(O)C(O)C(=O)O CNP0042669.0 [0,1,0,0,0,0|1,1,1]=4 121 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O CNP0337843.2 [0,1,0,0,0,0|2,0,1]=4 122 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O CNP0290048.1 [0,1,0,0,0,0|2,0,1]=4 123 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O CNP0337843.3 [0,1,0,0,0,0|2,0,1]=4 124 B8R0.2 CC[C@@H](C)[C@H](O)C(=O)O CNP0290048.3 [0,1,0,0,0,0|2,0,1]=4 125 B8R0.2 CC[C@@H](N)[C@@H](C)C(=O)O CNP0281114.2 [0,1,0,0,0,0|1,0,1]=3 126 B8R0.2 CC[C@@H](O)[C@@H](C)C(=O)O CNP0152762.2 [0,1,0,0,0,0|0,1,1]=3 127 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O CNP0337843.5 [0,1,0,0,0,0|2,0,1]=4 128 B8R0.2 CC[C@H](C)[C@@H](O)C(=O)O CNP0290048.4 [0,1,0,0,0,0|2,0,1]=4 129 B8R0.2 CC[C@H](C)[C@H](C)C(C)C CNP0324956.1 [0,1,0,0,0,0|2,0,0]=3 130 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O CNP0337843.1 [0,1,0,0,0,0|2,0,1]=4 131 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O CNP0290048.2 [0,1,0,0,0,0|2,0,1]=4 132 B8R0.2 CC[C@H](N)[C@@H](C)C(=O)O CNP0281114.1 [0,1,0,0,0,0|1,0,1]=3 133 B8R0.2 CC[C@H](O)[C@@H](C)C(=O)O CNP0152762.1 [0,1,0,0,0,0|0,1,1]=3 134 B8R0.2 CC[C@H](O)[C@H](N)C(=O)O CNP0172440.1 [0,1,0,0,0,0|1,1,1]=4 135 B8R0.2 COC(=O)[C@@H](C)[C@H](C)O CNP0193149.3 [0,1,0,0,0,0|1,1,1]=4 136 B8R0.2 COC(=O)[C@H](C)[C@@H](C)O CNP0193149.2 [0,1,0,0,0,0|1,1,1]=4 137 B8R0.2 COC(=O)[C@H](C)[C@H](C)O CNP0193149.1 [0,1,0,0,0,0|1,1,1]=4 138 B8R0.2 C[C@@H](O)[C@@H](O)[C@H](O)CO CNP0148651.3 [0,1,0,0,0,0|1,1,0]=3 139 B8R0.2 C[C@H](CO)[C@H](N)C(=O)O CNP0265775.1 [0,1,0,0,0,0|2,0,1]=4 140 B8R0.2 C[C@H](O)[C@@H](O)[C@@H](O)CO CNP0148651.4 [0,1,0,0,0,0|1,1,0]=3 141 B8R0.2 C[C@H](O)[C@@H](O)[C@H](O)CO CNP0148651.2 [0,1,0,0,0,0|1,1,0]=3 142 B8R0.2 C[C@H](O)[C@H](O)[C@H](O)CO CNP0148651.1 [0,1,0,0,0,0|1,1,0]=3 143 B8R0.3 C=CCC(C)C(=O)CC CNP0611593.0 [0,1,0,0,0,0|1,1,1]=4 144 B8R0.3 CCCC(=O)C(C)CC CNP0595391.0 [0,1,0,0,0,0|1,1,1]=4 145 B8R0.3 CCC[C@@H](C)C(=O)CC CNP0243373.2 [0,1,0,0,0,0|1,1,1]=4 146 B8R0.3 CCC[C@@H](C)[C@@H](O)CC CNP0195480.3 [0,1,0,0,0,0|1,1,0]=3 147 B8R0.3 CCC[C@@H](C)[C@H](C)CC CNP0401760.1 [0,1,0,0,0,0|2,0,0]=3 148 B8R0.3 CCC[C@H](C)C(=O)CC CNP0243373.1 [0,1,0,0,0,0|1,1,1]=4 149 B8R0.3 CCC[C@H](C)[C@@H](C)CC CNP0401760.2 [0,1,0,0,0,0|2,0,0]=3 150 B8R0.3 CCC[C@H](C)[C@@H](O)CC CNP0195480.2 [0,1,0,0,0,0|1,1,0]=3 151 B8R0.3 CCC[C@H](C)[C@H](C)CC CNP0401760.3 [0,1,0,0,0,0|2,0,0]=3 152 B8R0.3 CCC[C@H](C)[C@H](O)CC CNP0195480.1 [0,1,0,0,0,0|1,1,0]=3 153 B8R0.3 CCOC(=O)[C@@H](C)CC CNP0105613.2 [0,1,0,0,0,0|1,1,1]=4 154 B8R0.3 CCOC(=O)[C@@H](N)CO CNP0522179.2 [0,1,0,0,0,0|1,1,1]=4 155 B8R0.3 CCOC(=O)[C@H](C)CC CNP0105613.1 [0,1,0,0,0,0|1,1,1]=4 156 B8R0.3 CCOC(=O)[C@H](N)CO CNP0522179.1 [0,1,0,0,0,0|1,1,1]=4 157 B8R0.3 O=CC[C@@H](O)[C@@H](O)CO CNP0204667.2 [0,1,0,0,0,0|1,1,1]=4 158 B8R0.3 O=CC[C@H](O)[C@H](O)CO CNP0204667.1 [0,1,0,0,0,0|1,1,1]=4 159 B8R0.3 OCC[C@H](O)[C@H](O)CO CNP0216984.1 [0,1,0,0,0,0|1,1,0]=3 160 B8R0.13 CC(O)(CO)[C@@H](O)CO CNP0176272.1 [0,1,0,0,0,0|1,1,0]=3 161 B8R0.13 C[C@@](O)(CO)[C@@H](O)CO CNP0176272.3 [0,1,0,0,0,0|1,1,0]=3 162 B8R0.13 C[C@@](O)(CO)[C@H](O)CO CNP0176272.4 [0,1,0,0,0,0|1,1,0]=3 163 B8R0.13 C[C@](O)(CO)C(O)CO CNP0176272.5 [0,1,0,0,0,0|1,1,0]=3 164 B8R0.13 C[C@](O)(CO)[C@H](O)CO CNP0176272.2 [0,1,0,0,0,0|1,1,0]=3 165 B8R0.20 CCC(CC)[C@@H](C)CC CNP0193846.1 [0,1,0,0,0,0|2,0,0]=3 166 B8R1.5 C=C1CCCCC1C CNP0595985.0 [0,0,0,1,0,0|2,0,1]=4 167 B8R1.5 CC1CCCCC1=O CNP0003363.0 [0,0,0,1,0,0|1,1,1]=4 168 B8R1.5 CC1CCCCC1O CNP0610101.0 [0,0,0,1,0,0|1,1,0]=3 169 B8R1.5 C[C@@H]1CCCC[C@@H]1C CNP0309502.2 [0,0,0,1,0,0|2,0,0]=3 170 B8R1.5 C[C@@H]1CCCC[C@H]1C CNP0309502.1 [0,0,0,1,0,0|2,0,0]=3 171 B8R1.5 N[C@@H]1CCCC[C@@H]1O CNP0462389.2 [0,0,0,1,0,0|2,1,0]=4 172 B8R1.5 N[C@@H]1CCCC[C@H]1O CNP0462389.4 [0,0,0,1,0,0|2,1,0]=4 173 B8R1.5 N[C@H]1CCCC[C@@H]1O CNP0462389.1 [0,0,0,1,0,0|2,1,0]=4 174 B8R1.5 N[C@H]1CCCC[C@H]1O CNP0462389.3 [0,0,0,1,0,0|2,1,0]=4 175 B8R1.5 O[C@@H]1CCCC[C@@H]1O CNP0125386.2 [0,0,0,1,0,0|2,1,0]=4 176 B8R1.5 O[C@@H]1CCCC[C@H]1Cl CNP0338357.1 [0,0,0,1,0,0|2,1,0]=4 177 B8R1.5 O[C@@H]1CCCC[C@H]1O CNP0125386.1 [0,0,0,1,0,0|2,1,0]=4 178 B8R1.5 O[C@H]1CCCC[C@@H]1O CNP0125386.3 [0,0,0,1,0,0|2,1,0]=4 179 B8R1.11 CCC1CCCC1=O CNP0494839.0 [0,0,0,1,0,0|1,1,1]=4 180 B8R1.11 CCC1SCCC1=O CNP0185206.0 [0,0,0,1,0,0|2,0,1]=4 181 B8R1.11 CC[C@@H]1CCC[C@H]1C CNP0227551.1 [0,0,0,1,0,0|2,0,0]=3 182 B8R1.11 OC[C@H]1NCC[C@@H]1O CNP0110769.1 [0,0,0,1,0,0|1,1,0]=3 183 B8R1.50 CC1CCC(C1=O)C CNP0569003.0 [0,0,0,1,0,0|1,1,1]=4 184 B8R1.50 CC1OCC(=O)C1C CNP0086303.0 [0,0,0,1,0,0|2,0,1]=4 185 B8R1.50 CC1[C@@H](CC[C@H]1C)C CNP0152607.1 [0,0,0,1,0,0|2,0,0]=3 186 B8R1.50 CN1CCC(C1O)O CNP0479127.0 [0,0,0,1,0,0|3,0,0]=4 187 B8R1.50 C[C@@H]1C(=O)OC[C@@H]1O CNP0400627.1 [0,0,0,1,0,0|1,1,1]=4 188 B8R1.50 C[C@@H]1C(=O)OC[C@H]1O CNP0400627.2 [0,0,0,1,0,0|1,1,1]=4 189 B8R1.50 C[C@@H]1COC(=O)[C@@H]1O CNP0158436.1 [0,0,0,1,0,0|1,1,1]=4 190 B8R1.50 C[C@@H]1[C@@H](CC[C@@H]1C)C CNP0152607.3 [0,0,0,1,0,0|2,0,0]=3 191 B8R1.50 C[C@H]1C(=O)OC[C@@H]1O CNP0400627.3 [0,0,0,1,0,0|1,1,1]=4 192 B8R1.50 C[C@H]1CC[C@H]([C@@H]1O)O CNP0330167.1 [0,0,0,1,0,0|2,0,0]=3 193 B8R1.50 C[C@H]1[C@@H](CC[C@@H]1C)C CNP0152607.2 [0,0,0,1,0,0|2,0,0]=3 194 B8R1.50 OC1OC[C@H]([C@H]1O)O CNP0415790.1 [0,0,0,1,0,0|2,1,0]=4 195 B8R0.19 CCC(=O)C[C@@H](C)CC CNP0076878.1 [0,0,0,0,0,1|1,1,1]=4 196 B8R0.19 CCC(=O)C[C@H](C)CC CNP0076878.2 [0,0,0,0,0,1|1,1,1]=4 197 B8R0.19 CCC(=O)O[C@@H](C)CC CNP0151376.1 [0,0,0,0,0,1|1,1,1]=4 198 B8R0.19 CCC(C)CC(C)CO CNP0072771.0 [0,0,0,0,0,1|1,0,0]=2 199 B8R0.19 CCC(S)SC(S)CC CNP0098447.0 [0,0,0,0,0,1|2,0,0]=3 200 B8R0.19 CC[C@@H](C)C[C@@H](C)CC CNP0385244.1 [0,0,0,0,0,1|2,0,0]=3 201 B8R0.19 CC[C@H](C)C[C@H](O)CC CNP0324526.1 [0,0,0,0,0,1|1,1,0]=3 202 B8R0.19 OC[C@@H](O)C[C@H](O)CO CNP0338716.1 [0,0,0,0,0,1|2,1,0]=4 203 B5R0.1 C=C(C)CCC CNP0179329.0 [2,0,0,0,0,0|0,0,2]=4 204 B5R0.1 C=C(C)CCO CNP0285127.0 [2,0,0,0,0,0|1,0,1]=4 205 B5R0.1 C=C(O)CCC CNP0003382.0 [2,0,0,0,0,0|0,0,2]=4 206 B5R0.1 C=CCC(C)C CNP0293683.0 [2,0,0,0,0,0|0,0,2]=4 207 B5R0.1 C=CCC(C)O CNP0594112.0 [2,0,0,0,0,0|0,0,2]=4 208 B5R0.1 CC(=O)CCO CNP0251527.0 [2,0,0,0,0,0|0,1,1]=4 209 B5R0.1 CC(C)CC#N CNP0003467.0 [2,0,0,0,0,0|1,0,1]=4 210 B5R0.1 CC(C)CC=O CNP0200023.0 [2,0,0,0,0,0|1,0,1]=4 211 B5R0.1 CC(C)CCN CNP0107663.0 [2,0,0,0,0,0|1,0,0]=3 212 B5R0.1 CC(C)CCO CNP0115711.0 [2,0,0,0,0,0|1,0,0]=3 213 B5R0.1 CC(C)CCS CNP0222694.0 [2,0,0,0,0,0|1,0,0]=3 214 B5R0.1 CC(C)CNO CNP0343206.0 [2,0,0,0,0,0|2,0,0]=4 215 B5R0.1 CC(O)CCS CNP0002409.0 [2,0,0,0,0,0|1,0,0]=3 216 B5R0.1 CC(S)CCS CNP0003105.0 [2,0,0,0,0,0|0,1,0]=3 217 B5R0.1 CC=CC(C)C CNP0513218.0 [2,0,0,0,0,0|0,0,2]=4 218 B5R0.1 CC=CC(C)O CNP0150168.0 [2,0,0,0,0,0|0,0,2]=4 219 B5R0.1 CCC=C(C)C CNP0331653.0 [2,0,0,0,0,0|0,0,2]=4 220 B5R0.1 CCC=C(C)O CNP0225775.0 [2,0,0,0,0,0|0,0,2]=4 221 B5R0.1 CCCC(=O)C CNP0169448.0 [2,0,0,0,0,0|0,0,2]=4 222 B5R0.1 CCCC(=O)O CNP0259447.0 [2,0,0,0,0,0|1,0,1]=4 223 B5R0.1 CCCC(C)C CNP0319065.0 [2,0,0,0,0,0|0,0,0]=2 224 B5R0.1 CCCC(C)S CNP0029638.0 [2,0,0,0,0,0|0,1,0]=3 225 B5R0.1 CCCC(O)O CNP0076336.0 [2,0,0,0,0,0|1,0,0]=3 226 B5R0.1 CCCS(=S)O CNP0558357.0 [2,0,0,0,0,0|2,0,0]=4 227 B5R0.1 CCC[C@@H](C)O CNP0287976.1 [2,0,0,0,0,0|0,0,0]=2 228 B5R0.1 CCC[C@H](C)O CNP0287976.2 [2,0,0,0,0,0|0,0,0]=2 229 B5R0.1 CCOC(C)C CNP0604172.0 [2,0,0,0,0,0|1,0,0]=3 230 B5R0.1 CCSC(C)C CNP0254931.0 [2,0,0,0,0,0|1,0,0]=3 231 B5R0.1 CCSC(C)S CNP0579398.0 [2,0,0,0,0,0|1,1,0]=4 232 B5R0.1 CN(C)CCCl CNP0328789.0 [2,0,0,0,0,0|2,0,0]=4 233 B5R0.1 CN(C)CCO CNP0230038.0 [2,0,0,0,0,0|2,0,0]=4 234 B5R0.1 CN=CC(C)C CNP0149349.0 [2,0,0,0,0,0|1,0,1]=4 235 B5R0.1 CNCC(C)C CNP0273998.0 [2,0,0,0,0,0|1,0,0]=3 236 B5R0.1 COCC(C)C CNP0528468.0 [2,0,0,0,0,0|1,0,0]=3 237 B5R0.1 CSCC(C)C CNP0405087.0 [2,0,0,0,0,0|1,0,0]=3 238 B5R0.1 CSSC(C)C CNP0267830.0 [2,0,0,0,0,0|2,0,0]=4 239 B5R0.1 C[C@@H](O)CC#N CNP0115714.1 [2,0,0,0,0,0|1,0,1]=4 240 B5R0.1 C[C@@H](O)CC=O CNP0197470.1 [2,0,0,0,0,0|1,0,1]=4 241 B5R0.1 C[C@@H](O)CCO CNP0110972.2 [2,0,0,0,0,0|0,1,0]=3 242 B5R0.1 C[C@H](O)CCO CNP0110972.1 [2,0,0,0,0,0|0,1,0]=3 243 B5R0.2 C=CCCCC CNP0264947.0 [2,0,0,0,0,0|1,0,1]=4 244 B5R0.2 C=CCCCO CNP0003396.0 [2,0,0,0,0,0|0,0,2]=4 245 B5R0.2 CC#CCCO CNP0515871.0 [2,0,0,0,0,0|0,0,2]=4 246 B5R0.2 CC=CCCO CNP0253382.0 [2,0,0,0,0,0|0,0,2]=4 247 B5R0.2 CCC#CCO CNP0076027.0 [2,0,0,0,0,0|0,0,2]=4 248 B5R0.2 CCC=CCO CNP0239009.0 [2,0,0,0,0,0|0,0,2]=4 249 B5R0.2 CCCC=CO CNP0247153.0 [2,0,0,0,0,0|0,0,2]=4 250 B5R0.2 CCCC=NO CNP0071145.0 [2,0,0,0,0,0|1,0,1]=4 251 B5R0.2 CCCCC#N CNP0357663.0 [2,0,0,0,0,0|1,0,1]=4 252 B5R0.2 CCCCC=O CNP0361186.0 [2,0,0,0,0,0|0,0,2]=4 253 B5R0.2 CCCCCBr CNP0018690.0 [2,0,0,0,0,0|1,0,0]=3 254 B5R0.2 CCCCCC CNP0269021.0 [2,0,0,0,0,0|1,0,0]=3 255 B5R0.2 CCCCCI CNP0017763.0 [2,0,0,0,0,0|1,0,0]=3 256 B5R0.2 CCCCCN CNP0203183.0 [2,0,0,0,0,0|1,0,0]=3 257 B5R0.2 CCCCCO CNP0244882.0 [2,0,0,0,0,0|0,0,0]=2 258 B5R0.2 CCCCCS CNP0260876.0 [2,0,0,0,0,0|0,1,0]=3 259 B5R0.2 CCCCNC CNP0277639.0 [2,0,0,0,0,0|2,0,0]=4 260 B5R0.2 CCCCOC CNP0609033.0 [2,0,0,0,0,0|2,0,0]=4 261 B5R0.2 CCCCSC CNP0562965.0 [2,0,0,0,0,0|2,0,0]=4 262 B5R0.2 CCCC[S+]=O CNP0521772.0 [2,0,0,0,0,0|1,0,1]=4 263 B5R0.2 CCCSCC CNP0316215.0 [2,0,0,0,0,0|2,0,0]=4 264 B5R0.2 CCNCCN CNP0281269.0 [2,0,0,0,0,0|2,0,0]=4 265 B5R0.2 CCNCCO CNP0396370.0 [2,0,0,0,0,0|1,0,0]=3 266 B5R0.2 CCOCCO CNP0319988.0 [2,0,0,0,0,0|1,0,0]=3 267 B5R0.2 CCSCCN CNP0506731.0 [2,0,0,0,0,0|2,0,0]=4 268 B5R0.2 CSCCCN CNP0348726.0 [2,0,0,0,0,0|2,0,0]=4 269 B5R0.2 CSCCCO CNP0359993.0 [2,0,0,0,0,0|1,0,0]=3 270 B5R0.2 N#CCCCO CNP0358912.0 [2,0,0,0,0,0|1,0,1]=4 271 B5R0.2 NCCCCN CNP0116270.0 [2,0,0,0,0,0|2,0,0]=4 272 B5R0.2 NCCCCO CNP0514594.0 [2,0,0,0,0,0|1,0,0]=3 273 B5R0.2 OCCCCBr CNP0083982.0 [2,0,0,0,0,0|1,0,0]=3 274 B5R0.2 OCCCCCl CNP0079807.0 [2,0,0,0,0,0|1,0,0]=3 275 B5R0.2 OCCCCO CNP0080008.0 [2,0,0,0,0,0|1,0,0]=3 276 B5R0.2 [C-]#[N+]CCCC CNP0522879.0 [2,0,0,0,0,0|2,0,0]=4 277 B5R0.3 C=C[C@H](C)CO CNP0600503.1 [2,0,0,0,0,0|0,0,2]=4 278 B5R0.3 CC(CO)CO CNP0282467.0 [2,0,0,0,0,0|0,1,0]=3 279 B5R0.3 CC=C(C)CO CNP0120418.0 [2,0,0,0,0,0|0,0,2]=4 280 B5R0.3 CCC(=O)CC CNP0270305.0 [2,0,0,0,0,0|0,1,1]=4 281 B5R0.3 CCC(=O)CO CNP0165007.0 [2,0,0,0,0,0|0,1,1]=4 282 B5R0.3 CCC(C)CC CNP0316485.0 [2,0,0,0,0,0|1,0,0]=3 283 B5R0.3 CCC(C)CS CNP0003009.0 [2,0,0,0,0,0|0,1,0]=3 284 B5R0.3 CCC(N)CC CNP0103985.0 [2,0,0,0,0,0|1,0,0]=3 285 B5R0.3 CCC(N)NC CNP0278870.0 [2,0,0,0,0,0|2,0,0]=4 286 B5R0.3 CCC(O)CC CNP0293075.0 [2,0,0,0,0,0|0,1,0]=3 287 B5R0.3 CCC(O)CCl CNP0366953.0 [2,0,0,0,0,0|1,1,0]=4 288 B5R0.3 CCC(O)CO CNP0534149.0 [2,0,0,0,0,0|0,1,0]=3 289 B5R0.3 CCC(S)CS CNP0197461.0 [2,0,0,0,0,0|0,1,0]=3 290 B5R0.3 CCC(S)SC CNP0609154.0 [2,0,0,0,0,0|1,0,0]=3 291 B5R0.3 CC[C@@H](C)C=O CNP0220551.2 [2,0,0,0,0,0|0,0,2]=4 292 B5R0.3 CC[C@@H](C)CO CNP0185673.1 [2,0,0,0,0,0|0,0,0]=2 293 B5R0.3 CC[C@H](C)C#N CNP0343114.1 [2,0,0,0,0,0|1,0,1]=4 294 B5R0.3 CC[C@H](C)C=O CNP0220551.1 [2,0,0,0,0,0|0,0,2]=4 295 B5R0.3 CC[C@H](C)CN CNP0233909.1 [2,0,0,0,0,0|1,0,0]=3 296 B5R0.3 CC[C@H](C)CO CNP0185673.2 [2,0,0,0,0,0|0,0,0]=2 297 B5R0.3 CC[C@H](C)NC CNP0236959.1 [2,0,0,0,0,0|2,0,0]=4 298 B5R0.3 CC[S+](C)CC CNP0038064.0 [2,0,0,0,0,0|2,0,0]=4 299 B5R0.3 CC[S](C)CC CNP0523180.0 [2,0,0,0,0,0|2,0,0]=4 300 B5R0.3 COC(C)CO CNP0485411.0 [2,0,0,0,0,0|1,0,0]=3 301 B5R0.3 NC(CO)CO CNP0535001.0 [2,0,0,0,0,0|1,1,0]=4 302 B5R0.3 OCC(O)CCl CNP0334066.0 [2,0,0,0,0,0|1,1,0]=4 303 B5R0.3 OCC(O)CO CNP0259986.0 [2,0,0,0,0,0|1,1,0]=4 304 B5R0.3 OC[C@@H](O)CS CNP0570311.1 [2,0,0,0,0,0|1,0,0]=3 305 B5R0.3 OC[C@@H](S)CS CNP0341544.1 [2,0,0,0,0,0|1,0,0]=3 306 B5R0.3 OC[C@H](O)CI CNP0103876.1 [2,0,0,0,0,0|1,1,0]=4 307 B5R0.3 OC[C@H](S)CS CNP0341544.2 [2,0,0,0,0,0|1,0,0]=3 308 B5R0.5 C=C(C)[C@@H](C)O CNP0221154.1 [2,0,0,0,0,0|1,0,1]=4 309 B5R0.5 C=C(C)[C@H](C)O CNP0221154.2 [2,0,0,0,0,0|1,0,1]=4 310 B5R0.5 CC(=O)C(C)C CNP0209504.0 [2,0,0,0,0,0|0,1,1]=4 311 B5R0.5 CC(=O)C(C)S CNP0409589.0 [2,0,0,0,0,0|0,0,2]=4 312 B5R0.5 CC(=O)[C@@H](C)O CNP0395416.2 [2,0,0,0,0,0|0,1,1]=4 313 B5R0.5 CC(=O)[C@H](C)O CNP0395416.1 [2,0,0,0,0,0|0,1,1]=4 314 B5R0.5 CC(C)C(C)C CNP0183010.0 [2,0,0,0,0,0|1,0,0]=3 315 B5R0.5 CC(C)N(C)C CNP0419243.0 [2,0,0,0,0,0|2,0,0]=4 316 B5R0.5 CC(C)[C@@H](C)N CNP0573557.1 [2,0,0,0,0,0|1,0,0]=3 317 B5R0.5 CC(C)[C@@H](C)O CNP0315380.1 [2,0,0,0,0,0|0,1,0]=3 318 B5R0.5 CC(C)[C@@H](C)S CNP0316317.1 [2,0,0,0,0,0|0,0,0]=2 319 B5R0.5 CC(C)[C@H](C)O CNP0315380.2 [2,0,0,0,0,0|0,1,0]=3 320 B5R0.5 CC(O)C(C)S CNP0002511.0 [2,0,0,0,0,0|0,0,0]=2 321 B5R0.5 CC(S)C(C)S CNP0003531.0 [2,0,0,0,0,0|0,1,0]=3 322 B5R0.5 C[C@@H](O)[C@@H](C)O CNP0115674.2 [2,0,0,0,0,0|0,1,0]=3 323 B5R0.5 C[C@H](O)C(Br)Br CNP0106114.1 [2,0,0,0,0,0|2,0,0]=4 324 B5R0.5 C[C@H](O)[C@@H](C)O CNP0115674.1 [2,0,0,0,0,0|0,1,0]=3 325 B5R0.5 C[C@H](O)[C@H](C)O CNP0115674.3 [2,0,0,0,0,0|0,1,0]=3 326 B5R0.5 C[C@H](S)C(=O)O CNP0223404.1 [2,0,0,0,0,0|1,0,1]=4 327 B7R0.2 C=CC(C)CC(C)C CNP0104195.0 [1,1,0,0,0,0|1,0,1]=4 328 B7R0.2 CC(C)C[C@@H](N)CO CNP0295420.1 [1,1,0,0,0,0|1,0,0]=3 329 B7R0.2 CC(C)C[C@H](C)C=O CNP0563358.1 [1,1,0,0,0,0|0,0,2]=4 330 B7R0.2 CC(C)C[C@H](N)CO CNP0295420.2 [1,1,0,0,0,0|1,0,0]=3 331 B7R0.2 CC(CO)CC(=O)O CNP0350905.0 [1,1,0,0,0,0|1,0,1]=4 332 B7R0.2 CCC(C)CC(=O)C CNP0555982.0 [1,1,0,0,0,0|1,0,1]=4 333 B7R0.2 CC[C@@H](C)CC(=O)O CNP0258429.2 [1,1,0,0,0,0|1,0,1]=4 334 B7R0.2 CC[C@H](C)CC(=O)O CNP0258429.1 [1,1,0,0,0,0|1,0,1]=4 335 B7R0.2 CC[C@H](C)CC(C)C CNP0229015.1 [1,1,0,0,0,0|1,0,0]=3 336 B7R0.2 CC[C@H](O)CC(=O)O CNP0308552.1 [1,1,0,0,0,0|0,1,1]=4 337 B7R0.3 C=CC(C)CCCC CNP0354372.0 [1,1,0,0,0,0|1,0,1]=4 338 B7R0.3 CCC(=O)OCCO CNP0095595.0 [1,1,0,0,0,0|0,1,1]=4 339 B7R0.3 CCC(C)CCCO CNP0251541.0 [1,1,0,0,0,0|1,0,0]=3 340 B7R0.3 CCCC=C(C)CC CNP0263169.0 [1,1,0,0,0,0|1,0,1]=4 341 B7R0.3 CCCCC(C)CO CNP0563062.0 [1,1,0,0,0,0|0,0,0]=2 342 B7R0.3 CCCCC(O)CO CNP0481107.0 [1,1,0,0,0,0|1,0,0]=3 343 B7R0.3 CCCC[C@@H](C)C=O CNP0315338.1 [1,1,0,0,0,0|0,0,2]=4 344 B7R0.3 CCCC[C@@H](C)CC CNP0161853.2 [1,1,0,0,0,0|1,0,0]=3 345 B7R0.3 CCCC[C@H](C)CC CNP0161853.1 [1,1,0,0,0,0|1,0,0]=3 346 B7R0.3 CCCC[C@H](C)CO CNP0563062.1 [1,1,0,0,0,0|0,0,0]=2 347 B7R0.3 CCCC[C@H](O)CC CNP0102609.1 [1,1,0,0,0,0|1,1,0]=4 348 B7R0.3 CCCSC(S)CC CNP0370062.0 [1,1,0,0,0,0|1,0,0]=3 349 B7R0.3 CCOO[C@@H](C)OO CNP0317567.1 [1,1,0,0,0,0|2,0,0]=4 350 B7R0.3 CCOO[C@H](C)OO CNP0317567.2 [1,1,0,0,0,0|2,0,0]=4 351 B7R0.3 CCSSC(C)CC CNP0075907.0 [1,1,0,0,0,0|2,0,0]=4 352 B7R0.3 CC[C@@H](O)/C=C\CO CNP0000045.1 [1,1,0,0,0,0|0,1,1]=4 353 B7R0.3 CC[C@@H](O)C#CCO CNP0328022.1 [1,1,0,0,0,0|0,1,1]=4 354 B7R0.3 CC[C@H](O)C#CCO CNP0328022.2 [1,1,0,0,0,0|0,1,1]=4 355 B7R0.3 COCC=C(C)CO CNP0311126.0 [1,1,0,0,0,0|0,0,2]=4 356 B7R0.3 CSCC[C@@H](N)CO CNP0371110.2 [1,1,0,0,0,0|1,0,0]=3 357 B7R0.3 CSCC[C@H](N)CO CNP0371110.1 [1,1,0,0,0,0|1,0,0]=3 358 B7R0.5 C=C(C)C(C)CCC CNP0602061.0 [1,1,0,0,0,0|1,0,1]=4 359 B7R0.5 C=C(CCO)C(C)C CNP0174657.0 [1,1,0,0,0,0|1,0,1]=4 360 B7R0.5 CC(C)C(S)CCO CNP0529625.0 [1,1,0,0,0,0|0,0,0]=2 361 B7R0.5 CCCC(=O)[C@@H](C)O CNP0229678.1 [1,1,0,0,0,0|1,0,1]=4 362 B7R0.5 CCCC(=O)[C@H](C)O CNP0229678.2 [1,1,0,0,0,0|1,0,1]=4 363 B7R0.5 CCCC(C)C(=O)C CNP0145602.0 [1,1,0,0,0,0|0,0,2]=4 364 B7R0.5 CCC[C@@H](C)C(=O)Cl CNP0181182.1 [1,1,0,0,0,0|0,0,2]=4 365 B7R0.5 CCC[C@@H](C)C(=O)N CNP0263004.1 [1,1,0,0,0,0|0,0,2]=4 366 B7R0.5 CCC[C@@H](C)C(=O)O CNP0218134.2 [1,1,0,0,0,0|0,0,1]=3 367 B7R0.5 CCC[C@@H](N)C(=O)O CNP0198245.2 [1,1,0,0,0,0|1,0,1]=4 368 B7R0.5 CCC[C@H](C)C(=O)Cl CNP0181182.2 [1,1,0,0,0,0|0,0,2]=4 369 B7R0.5 CCC[C@H](C)C(=O)N CNP0263004.2 [1,1,0,0,0,0|0,0,2]=4 370 B7R0.5 CCC[C@H](C)C(=O)O CNP0218134.1 [1,1,0,0,0,0|0,0,1]=3 371 B7R0.5 CCC[C@H](C)C(C)C CNP0153562.1 [1,1,0,0,0,0|1,0,0]=3 372 B7R0.5 CCC[C@H](N)C(=O)O CNP0198245.1 [1,1,0,0,0,0|1,0,1]=4 373 B7R0.5 CCC[C@H](O)C(=O)O CNP0107771.1 [1,1,0,0,0,0|1,0,1]=4 374 B7R0.5 CCSC(C)C(C)C CNP0213489.0 [1,1,0,0,0,0|2,0,0]=4 375 B7R0.5 C[C@@H](CCN)C(=O)O CNP0117278.1 [1,1,0,0,0,0|1,0,1]=4 376 B7R0.5 C[C@H](CCN)C(=O)O CNP0117278.2 [1,1,0,0,0,0|1,0,1]=4 377 B7R0.7 CC=CC(C)CCC CNP0084706.0 [1,1,0,0,0,0|1,0,1]=4 378 B7R0.7 CCC=C(C)CCC CNP0345457.0 [1,1,0,0,0,0|1,0,1]=4 379 B7R0.7 CCCC(C)CC=O CNP0405888.0 [1,1,0,0,0,0|0,0,1]=3 380 B7R0.7 CCCC(C)CCC CNP0137963.0 [1,1,0,0,0,0|1,0,0]=3 381 B7R0.7 CCCC(O)CCC CNP0407378.0 [1,1,0,0,0,0|1,1,0]=4 382 B7R0.7 CCC[C@@H](C)CCO CNP0076379.1 [1,1,0,0,0,0|0,0,0]=2 383 B7R0.7 CCC[C@@H](C)SCC CNP0322285.1 [1,1,0,0,0,0|1,0,0]=3 384 B7R0.7 CCC[C@@H](S)CCO CNP0156811.1 [1,1,0,0,0,0|0,0,0]=2 385 B7R0.7 CCC[C@H](C)CCO CNP0076379.2 [1,1,0,0,0,0|0,0,0]=2 386 B7R0.7 CCC[C@H](C)OCC CNP0076637.1 [1,1,0,0,0,0|1,0,0]=3 387 B7R0.7 CCC[C@H](S)CCO CNP0156811.2 [1,1,0,0,0,0|0,0,0]=2 388 B7R0.7 CCOC(C)OCC CNP0177172.0 [1,1,0,0,0,0|2,0,0]=4 389 B7R0.7 CCSC(C)SCC CNP0610536.0 [1,1,0,0,0,0|2,0,0]=4 390 B7R0.7 COCC(O)COC CNP0241402.0 [1,1,0,0,0,0|2,0,0]=4 391 B7R0.7 OCCC(O)CCO CNP0198973.0 [1,1,0,0,0,0|0,1,0]=3 392 B7R0.7 [O-][S+](CCO)CCO CNP0606218.0 [1,1,0,0,0,0|1,1,0]=4 393 B7R0.11 CCCC(C)(C)CC CNP0190081.0 [1,1,0,0,0,0|1,0,0]=3 394 B7R0.11 CCCC(C)(O)CC CNP0493821.0 [1,1,0,0,0,0|1,0,0]=3 395 B7R0.11 CCOC(C)(C)CC CNP0167701.0 [1,1,0,0,0,0|2,0,0]=4 396 B7R0.11 CCSC(C)(C)CC CNP0230254.0 [1,1,0,0,0,0|2,0,0]=4 397 B7R0.12 CCCC(CC)CC CNP0154770.0 [1,1,0,0,0,0|1,0,0]=3 398 B7R0.12 CCCN(CC)CC CNP0172466.0 [1,1,0,0,0,0|2,0,0]=4 399 B7R0.12 CCN(CC)CCO CNP0354017.0 [1,1,0,0,0,0|2,0,0]=4 400 B7R0.12 CCSC(CC)CC CNP0199582.0 [1,1,0,0,0,0|2,0,0]=4 401 B7R0.12 COC[C@H](CO)OC CNP0279745.1 [1,1,0,0,0,0|1,0,0]=3 402 B7R0.13 CCC(C)(C)C(C)C CNP0085046.0 [1,1,0,0,0,0|1,0,0]=3 403 B7R0.13 C[C@@H](O)[C@@](C)(O)CN CNP0540004.1 [1,1,0,0,0,0|1,1,0]=4 404 B7R0.15 CCC(CC)C(C)C CNP0152906.0 [1,1,0,0,0,0|1,0,0]=3 405 B7R0.16 CC(=O)C(S)C(C)C CNP0012295.0 [1,1,0,0,0,0|0,0,1]=3 406 B7R0.16 CC(=O)[C@@H](Br)C(C)C CNP0046833.1 [1,1,0,0,0,0|1,0,1]=4 407 B7R0.16 CC(=O)[C@H](Br)C(C)C CNP0046833.2 [1,1,0,0,0,0|1,0,1]=4 408 B7R0.16 CC(C)C(=O)C(C)C CNP0413157.0 [1,1,0,0,0,0|0,1,1]=4 409 B7R0.16 CC(C)C(=O)C(C)O CNP0291790.0 [1,1,0,0,0,0|0,1,1]=4 410 B7R0.16 CC(C)C(N)C(C)C CNP0083055.0 [1,1,0,0,0,0|1,0,0]=3 411 B7R0.16 CC(C)C(O)C(C)C CNP0366830.0 [1,1,0,0,0,0|0,1,0]=3 412 B7R0.16 C[C@@H](O)[C@@H](C)C(=O)O CNP0176980.1 [1,1,0,0,0,0|0,1,1]=4 413 B7R0.16 C[C@@H](S)[C@@H](N)C(=O)O CNP0290431.3 [1,1,0,0,0,0|1,0,1]=4 414 B7R0.16 C[C@@H](S)[C@H](N)C(=O)O CNP0290431.1 [1,1,0,0,0,0|1,0,1]=4 415 B7R0.16 C[C@H](C(=O)O)[C@@H](C)O CNP0176980.3 [1,1,0,0,0,0|0,1,1]=4 416 B7R0.16 C[C@H](O)[C@@H](C)C(=O)O CNP0176980.2 [1,1,0,0,0,0|0,1,1]=4 417 B7R0.16 C[C@H](O)[C@H](C)C(=O)O CNP0176980.4 [1,1,0,0,0,0|0,1,1]=4 418 B7R0.16 C[C@H](S)[C@@H](N)C(=O)O CNP0290431.2 [1,1,0,0,0,0|1,0,1]=4 419 B7R0.16 C[C@H](S)[C@H](N)C(=O)O CNP0290431.4 [1,1,0,0,0,0|1,0,1]=4 420 B9R0.22 CCC(C)CC(C)(C)CC CNP0084850.0 [0,1,0,0,0,1|2,0,0]=4 421 B9R0.27 CCC(C)C(=O)C(C)CC CNP0499224.0 [0,1,0,0,0,1|2,0,0]=4 422 B9R0.27 C[C@H](CO)[C@H](O)[C@H](O)CO CNP0188752.1 [0,1,0,0,0,1|1,1,0]=4 423 B9R0.34 CCCC(C)CC(C)CC CNP0083059.0 [0,1,0,0,0,1|2,0,0]=4 424 B9R0.6 CCC[C@@H](O)[C@@H](C)[C@@H](C)O CNP0066149.2 [0,2,0,0,0,0|0,1,0]=3 425 B9R0.6 CCC[C@@H](O)[C@H](C)[C@@H](C)O CNP0066149.1 [0,2,0,0,0,0|0,1,0]=3 426 B9R0.6 CCC[C@H](O)[C@@H](C)[C@@H](C)O CNP0066149.3 [0,2,0,0,0,0|0,1,0]=3 427 B9R0.6 CCC[C@H](O)[C@H](C)[C@@H](C)O CNP0066149.4 [0,2,0,0,0,0|0,1,0]=3 428 B9R0.29 CCC(C)C(CC)C(=O)N CNP0490151.0 [0,2,0,0,0,0|1,1,0]=4 429 B9R0.29 CC[C@@H](C)[C@@H](NC)C(=O)O CNP0218334.2 [0,2,0,0,0,0|1,0,1]=4 430 B9R0.29 CC[C@@H](C)[C@H](NC)C(=O)O CNP0218334.4 [0,2,0,0,0,0|1,0,1]=4 431 B9R0.29 CC[C@@H](O)[C@H](NC)C(=O)O CNP0169081.1 [0,2,0,0,0,0|0,1,1]=4 432 B9R0.29 CC[C@H](C)[C@@H](NC)C(=O)O CNP0218334.1 [0,2,0,0,0,0|1,0,1]=4 433 B9R0.29 CC[C@H](C)[C@H](NC)C(=O)O CNP0218334.3 [0,2,0,0,0,0|1,0,1]=4 434 B9R0.79 CC(C)C(C)C(C)C(=O)O CNP0612187.0 [0,2,0,0,0,0|1,0,1]=4 435 B9R0.8 CCCCC(C)C(C)CC CNP0516887.0 [0,2,0,0,0,0|2,0,0]=4 436 B9R0.8 CCCC[C@@H](O)[C@H](C)CC CNP0267749.1 [0,2,0,0,0,0|1,1,0]=4 437 B9R0.8 CCCC[C@@H](O)[C@H](O)CO CNP0487375.1 [0,2,0,0,0,0|1,1,0]=4 438 B9R0.8 CCCC[C@H](O)[C@@H](C)CC CNP0267749.2 [0,2,0,0,0,0|1,1,0]=4 439 B9R0.23 CC[C@@H](O)[C@@H](O)C[C@H](C)O CNP0579161.1 [0,2,0,0,0,0|1,1,0]=4 440 B9R0.23 CC[C@H](C)[C@H](N)CC(=O)O CNP0415773.1 [0,2,0,0,0,0|2,0,0]=4 441 B9R0.35 CCC[C@@H](O)[C@@H](C)CCC CNP0244344.1 [0,2,0,0,0,0|1,1,0]=4 442 B9R0.37 CCCC(O)C(CC)CO CNP0300042.0 [0,2,0,0,0,0|0,1,0]=3 443 B9R0.69 OC[C@@H](O)C(O)(CO)CO CNP0271655.1 [0,2,0,0,0,0|1,1,0]=4 444 B7R1.1 CCC1CCCC1 CNP0273207.0 [1,0,0,1,0,0|1,0,0]=3 445 B7R1.1 NC[C@@H]1CCCN1 CNP0565632.1 [1,0,0,1,0,0|2,0,0]=4 446 B7R1.1 OC[C@@H]1CCCN1 CNP0083051.2 [1,0,0,1,0,0|1,0,0]=3 447 B7R1.1 OC[C@@H]1CCCO1 CNP0262830.1 [1,0,0,1,0,0|1,0,0]=3 448 B7R1.1 OC[C@H]1CCCN1 CNP0083051.1 [1,0,0,1,0,0|1,0,0]=3 449 B7R1.1 OC[C@H]1CCCO1 CNP0262830.2 [1,0,0,1,0,0|1,0,0]=3 450 B7R1.2 CC1=NC(OC1)C CNP0002478.0 [1,0,0,1,0,0|1,0,1]=4 451 B7R1.2 CC1CCC(C1)O CNP0608388.0 [1,0,0,1,0,0|1,0,0]=3 452 B7R1.2 CC1CCC(S1)C CNP0003500.0 [1,0,0,1,0,0|2,0,0]=4 453 B7R1.2 C[C@@H]1CC[C@@H](C1)C CNP0177457.1 [1,0,0,1,0,0|1,0,0]=3 454 B7R1.2 C[C@@H]1CC[C@@H](O1)C CNP0230648.1 [1,0,0,1,0,0|2,0,0]=4 455 B7R1.2 C[C@@H]1COC(=O)C1 CNP0323281.1 [1,0,0,1,0,0|1,0,1]=4 456 B7R1.2 C[C@H]1COC(=O)C1 CNP0323281.2 [1,0,0,1,0,0|1,0,1]=4 457 B7R1.3 BrC1CCCCC1 CNP0085881.0 [1,0,0,1,0,0|2,0,0]=4 458 B7R1.3 CC1CCCCC1 CNP0191222.0 [1,0,0,1,0,0|1,0,0]=3 459 B7R1.3 CC1CCCCO1 CNP0292894.0 [1,0,0,1,0,0|2,0,0]=4 460 B7R1.3 CC1CCNCC1 CNP0080033.0 [1,0,0,1,0,0|2,0,0]=4 461 B7R1.3 CC1CCOCO1 CNP0130543.0 [1,0,0,1,0,0|2,0,0]=4 462 B7R1.3 CN1CCCCC1 CNP0325316.0 [1,0,0,1,0,0|2,0,0]=4 463 B7R1.3 CN1CCOCC1 CNP0225764.0 [1,0,0,1,0,0|2,0,0]=4 464 B7R1.3 C[C@@H]1CC=CCC1 CNP0110127.1 [1,0,0,1,0,0|1,0,1]=4 465 B7R1.3 C[C@@H]1CCCCN1 CNP0238241.1 [1,0,0,1,0,0|2,0,0]=4 466 B7R1.3 C[C@H]1CCCCN1 CNP0238241.2 [1,0,0,1,0,0|2,0,0]=4 467 B7R1.3 NC1CCCCC1 CNP0149842.0 [1,0,0,1,0,0|2,0,0]=4 468 B7R1.3 OC1CCCCC1 CNP0213861.0 [1,0,0,1,0,0|1,1,0]=4 469 B7R1.3 OC1COCOC1 CNP0567932.0 [1,0,0,1,0,0|2,0,0]=4 470 B7R1.4 CC1=C(CCO1)S CNP0002471.0 [1,0,0,1,0,0|0,0,2]=4 471 B7R1.4 CC1OCCC1O CNP0002607.0 [1,0,0,1,0,0|0,1,0]=3 472 B7R1.4 CC1OCCC1S CNP0002942.0 [1,0,0,1,0,0|0,0,0]=2 473 B7R1.4 CC1SCCC1O CNP0179885.0 [1,0,0,1,0,0|1,0,0]=3 474 B7R1.4 CC1SCCC1S CNP0002610.0 [1,0,0,1,0,0|0,1,0]=3 475 B7R1.4 C[C@@H]1CCCC1=O CNP0165073.2 [1,0,0,1,0,0|0,0,2]=4 476 B7R1.4 C[C@@H]1CCC[C@@H]1C CNP0306021.2 [1,0,0,1,0,0|1,0,0]=3 477 B7R1.4 C[C@@H]1CCC[C@H]1C CNP0306021.3 [1,0,0,1,0,0|1,0,0]=3 478 B7R1.4 C[C@@H]1CCC[C@H]1O CNP0569064.1 [1,0,0,1,0,0|0,0,0]=2 479 B7R1.4 C[C@@H]1OCCC1=O CNP0116291.1 [1,0,0,1,0,0|0,1,1]=4 480 B7R1.4 C[C@H]1CCCC1=O CNP0165073.1 [1,0,0,1,0,0|0,0,2]=4 481 B7R1.4 C[C@H]1CCC[C@@H]1C CNP0306021.1 [1,0,0,1,0,0|1,0,0]=3 482 B7R1.4 C[C@H]1OCCC1=O CNP0116291.2 [1,0,0,1,0,0|0,1,1]=4 483 B7R1.4 N[C@@H]1CSC[C@@H]1O CNP0364292.4 [1,0,0,1,0,0|2,0,0]=4 484 B7R1.4 N[C@@H]1CSC[C@H]1O CNP0364292.3 [1,0,0,1,0,0|2,0,0]=4 485 B7R1.4 OC1CCCC1O CNP0519159.0 [1,0,0,1,0,0|1,0,0]=3 486 B7R1.4 O[C@@H]1COC[C@@H]1O CNP0326371.1 [1,0,0,1,0,0|2,0,0]=4 487 B7R1.4 O[C@@H]1COC[C@H]1O CNP0326371.2 [1,0,0,1,0,0|2,0,0]=4 488 B7R1.4 O[C@H]1COC[C@@H]1O CNP0326371.3 [1,0,0,1,0,0|2,0,0]=4 489 B7R1.4 SC1CCCC1S CNP0098071.0 [1,0,0,1,0,0|1,1,0]=4 490 B7R1.5 CCC[C@@H]1O[C@@H]1C CNP0083069.1 [1,0,0,1,0,0|1,1,0]=4 491 B7R1.6 CCC[C@@H]1CCS1 CNP0328925.1 [1,0,0,1,0,0|1,0,0]=3 492 B7R1.8 CCC1CCC1O CNP0521190.0 [1,0,0,1,0,0|1,1,0]=4 493 B7R1.25 CCC1(CCC1)O CNP0591933.0 [1,0,0,1,0,0|1,1,0]=4 494 B7R1.17 C[C@]1(CCC1=O)O CNP0198495.1 [1,0,0,1,0,0|0,1,1]=4 495 B7R1.18 CC(=O)C1CCS1 CNP0002501.0 [1,0,0,1,0,0|0,0,2]=4 496 B7R1.23 CCC1OC1(C)C CNP0495056.0 [1,0,0,1,0,0|0,1,0]=3 497 B9R1.2 CC[C@@H]1CCC[C@@H](C1)C CNP0296187.1 [0,0,0,1,0,1|2,0,0]=4 498 B9R1.21 CC[C@@H]1CC[C@@H](O1)CC CNP0244835.1 [0,0,0,1,0,1|2,0,0]=4 499 B9R1.21 CC[C@@H]1CC[C@H](O1)CC CNP0244835.2 [0,0,0,1,0,1|2,0,0]=4 500 B9R1.21 CC[C@@H]1SS[C@@H](S1)CC CNP0003374.1 [0,0,0,1,0,1|2,0,0]=4 501 B9R1.21 CC[C@H]1SS[C@@H](S1)CC CNP0003374.2 [0,0,0,1,0,1|2,0,0]=4 502 B9R1.21 OC[C@@H]1CC[C@@H](O1)CO CNP0531735.1 [0,0,0,1,0,1|2,0,0]=4 503 B9R1.23 CCC1N=C(C(S1)C)C CNP0002846.0 [0,0,0,1,0,1|1,0,1]=4 504 B9R1.37 C[C@H]1[C@@H]([C@H](C[C@@H]1C)C)C CNP0315068.1 [0,0,0,1,0,1|2,0,0]=4 505 B9R1.69 CC1CCC(CC1C)O CNP0084708.0 [0,0,0,1,0,1|1,1,0]=4 506 B9R1.69 C[C@@H]1CC[C@H]([C@@H](C1)C)C CNP0283819.1 [0,0,0,1,0,1|2,0,0]=4 507 B9R1.69 C[C@@H]1O[C@H](CC[C@@H]1O)O CNP0422647.2 [0,0,0,1,0,1|0,1,0]=3 508 B9R1.69 C[C@@H]1O[C@H](CC[C@H]1O)O CNP0422647.1 [0,0,0,1,0,1|0,1,0]=3 509 B9R1.69 C[C@H]1O[C@H](CC[C@@H]1O)O CNP0422647.3 [0,0,0,1,0,1|0,1,0]=3 510 B9R1.3 CC1CCCC(C1C)O CNP0521321.0 [0,1,0,1,0,0|1,0,0]=3 511 B9R1.3 CC1[C@@H](CCC[C@H]1C)C CNP0315073.2 [0,1,0,1,0,0|2,0,0]=4 512 B9R1.3 C[C@@H]1CCC[C@@H]([C@H]1O)C CNP0252698.1 [0,1,0,1,0,0|1,1,0]=4 513 B9R1.3 C[C@H]1NCC[C@H]([C@@H]1O)O CNP0174732.1 [0,1,0,1,0,0|2,0,0]=4 514 B9R1.3 C[C@H]1[C@@H](CCC[C@@H]1C)C CNP0315073.1 [0,1,0,1,0,0|2,0,0]=4 515 B9R1.3 OC1[C@H](CNC[C@@H]1O)O CNP0147107.2 [0,1,0,1,0,0|1,1,0]=4 516 B9R1.3 O[C@@H]1[C@@H](CNC[C@@H]1O)O CNP0147107.1 [0,1,0,1,0,0|1,1,0]=4 517 B9R1.3 O[C@H]1[C@@H](COC[C@@H]1O)O CNP0216496.1 [0,1,0,1,0,0|1,1,0]=4 518 B9R1.41 C[C@@H]1CCC[C@H]1C(=O)O CNP0302447.1 [0,1,0,1,0,0|1,0,1]=4 519 B9R1.41 C[C@H]1CCC[C@@H]1C(=O)O CNP0302447.2 [0,1,0,1,0,0|1,0,1]=4 520 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O CNP0179700.2 [0,1,0,1,0,0|1,0,1]=4 521 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O CNP0179700.1 [0,1,0,1,0,0|1,0,1]=4 522 B9R1.132 OC[C@@H]1NC[C@@H]([C@@H]1O)O CNP0229859.7 [0,1,0,1,0,0|1,1,0]=4 523 B9R1.132 OC[C@@H]1NC[C@@H]([C@H]1O)O CNP0229859.6 [0,1,0,1,0,0|1,1,0]=4 524 B9R1.132 OC[C@@H]1NC[C@H]([C@@H]1O)O CNP0229859.8 [0,1,0,1,0,0|1,1,0]=4 525 B9R1.132 OC[C@@H]1NC[C@H]([C@H]1O)O CNP0229859.5 [0,1,0,1,0,0|1,1,0]=4 526 B9R1.132 OC[C@@H]1OC[C@H]([C@@H]1O)O CNP0039906.1 [0,1,0,1,0,0|1,1,0]=4 527 B9R1.132 OC[C@H]1NC[C@@H]([C@@H]1O)O CNP0229859.3 [0,1,0,1,0,0|1,1,0]=4 528 B9R1.132 OC[C@H]1NC[C@@H]([C@H]1O)O CNP0229859.2 [0,1,0,1,0,0|1,1,0]=4 529 B9R1.132 OC[C@H]1NC[C@H]([C@@H]1O)O CNP0229859.1 [0,1,0,1,0,0|1,1,0]=4 530 B9R1.132 OC[C@H]1NC[C@H]([C@H]1O)O CNP0229859.4 [0,1,0,1,0,0|1,1,0]=4 531 B9R1.132 OC[C@H]1SC[C@H]([C@@H]1O)O CNP0356032.1 [0,1,0,1,0,0|1,1,0]=4 532 B9R1.138 CC1(OCC(C1O)O)O CNP0147041.0 [0,1,0,1,0,0|1,1,0]=4 533 B9R1.11 CCC(C)C1C=COC1 CNP0612000.0 [0,1,0,1,0,0|1,0,1]=4 534 B9R1.11 CCC(C)C1OCCO1 CNP0407840.0 [0,1,0,1,0,0|1,1,0]=4 535 B9R1.11 CCC(O)C1CCCC1 CNP0577832.0 [0,1,0,1,0,0|1,1,0]=4 536 B9R1.11 CC[C@@H](C)C1=NCCS1 CNP0290095.1 [0,1,0,1,0,0|1,0,1]=4 537 B9R1.11 CC[C@@H](C)[C@H]1SCSS1 CNP0352742.1 [0,1,0,1,0,0|2,0,0]=4 538 B9R1.15 CC[C@H]1CCCC[C@H]1C CNP0240068.1 [0,1,0,1,0,0|2,0,0]=4 539 B9R1.15 O=C1COCCC1CO CNP0612158.0 [0,1,0,1,0,0|0,1,1]=4 540 B9R1.22 CCC1OC(=O)CC1C CNP0611861.0 [0,1,0,1,0,0|0,1,1]=4 541 B9R1.22 CC[C@@H]1C[C@@H](C[C@H]1C)C CNP0257399.1 [0,1,0,1,0,0|2,0,0]=4 542 B9R1.22 OC[C@@H]1O[C@@H](C[C@H]1O)O CNP0146341.2 [0,1,0,1,0,0|1,1,0]=4 543 B9R1.22 OC[C@H]1OC(C[C@@H]1O)O CNP0146341.1 [0,1,0,1,0,0|1,1,0]=4 544 B9R1.22 OC[C@H]1O[C@H](C[C@@H]1O)O CNP0146341.3 [0,1,0,1,0,0|1,1,0]=4 545 B9R1.40 C[C@H]1CCCCC1(C)C CNP0292350.1 [0,1,0,1,0,0|2,0,0]=4 546 B9R1.40 C[C@]1(CCCC[C@@H]1O)Cl CNP0062088.1 [0,1,0,1,0,0|1,1,0]=4 547 B9R1.40 C[C@]1(CCCC[C@@H]1O)O CNP0051612.1 [0,1,0,1,0,0|1,1,0]=4 548 B9R1.106 O[C@@H]1CC[C@H](C1(Cl)Cl)O CNP0292980.2 [0,1,0,1,0,0|1,1,0]=4 549 B9R1.106 O[C@H]1CC[C@@H](C1(Cl)Cl)O CNP0292980.1 [0,1,0,1,0,0|1,1,0]=4 550 B9R1.14 CC[C@@H]1CCC=C1CO CNP0229914.1 [0,1,0,1,0,0|1,0,1]=4 551 B9R1.14 CC[C@@H]1CCC[C@H]1C=O CNP0253782.2 [0,1,0,1,0,0|1,1,0]=4 552 B9R1.14 CC[C@H]1CCC[C@H]1C=O CNP0253782.1 [0,1,0,1,0,0|1,1,0]=4 553 B9R1.27 C[C@@H]1CCC(=O)[C@@H]1CO CNP0207860.1 [0,1,0,1,0,0|0,1,1]=4 554 B9R1.27 C[C@H]1CCC(=O)[C@H]1CO CNP0207860.2 [0,1,0,1,0,0|0,1,1]=4 555 B9R2.3 C1CC2CCCC2C1 CNP0085894.0 [0,0,0,2,0,0|2,0,0]=4 556 B9R2.15 CC1C2SC(S2)C1C CNP0003375.0 [0,0,0,2,0,0|2,0,0]=4 557 B9R0.24 CCC(C)CCC(C)CC CNP0597985.0 [0,0,0,0,0,2|2,0,0]=4 558 B9R0.24 CC[C@@H](C)SS[C@H](C)CC CNP0145468.1 [0,0,0,0,0,2|2,0,0]=4