0 B5R0.3 BrCC(Br)CBr LL0220 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.3 C#CC(O)C#C LX2205 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.3 C#CC(O)CC HL2704 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.3 C=C(CC)CC XJ1324 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.3 C=CC(C)CC XJ1323 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.3 C=CC(O)C=C HL0553 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.3 C=CC(O)CO RT18762 [0,0,0,0,0,0|1,0,1]=2 7 B5R0.3 C=C[C@@H](N)CO YH53874 [0,0,0,0,0,0|2,0,1]=3 8 B5R0.3 C=C[C@H](N)CO LX2169 [0,0,0,0,0,0|2,0,1]=3 9 B5R0.3 CC(CO)CO JZ1881 [0,0,0,0,0,0|1,0,0]=1 10 B5R0.3 CCC(Br)CC XJ1961 [0,0,0,0,0,0|3,0,0]=3 11 B5R0.3 CCC(C)C=O LL0224 [0,0,0,0,0,0|2,0,2]=4 12 B5R0.3 CCC(C)CBr LQ2987 [0,0,0,0,0,0|3,0,0]=3 13 B5R0.3 CCC(C)CBr LQ3410 [0,0,0,0,0,0|3,0,0]=3 14 B5R0.3 CCC(C)CC LL0223 [0,0,0,0,0,0|3,0,0]=3 15 B5R0.3 CCC(C)CCl LQ1182 [0,0,0,0,0,0|3,0,0]=3 16 B5R0.3 CCC(C)CO LL0587 [0,0,0,0,0,0|2,0,0]=2 17 B5R0.3 CCC(C)NC LQ3344 [0,0,0,0,0,0|4,0,0]=4 18 B5R0.3 CCC(Cl)CCl LQ1184 [0,0,0,0,0,0|3,0,0]=3 19 B5R0.3 CCC(N)CC LQ1186 [0,0,0,0,0,0|3,0,0]=3 20 B5R0.3 CCC(N)CO LL0227 [0,0,0,0,0,0|2,0,0]=2 21 B5R0.3 CCC(S)CS XJ4247 [0,0,0,0,0,0|1,2,0]=3 22 B5R0.3 CCN(C)CC LQ1190 [0,0,0,0,0,0|4,0,0]=4 23 B5R0.3 CCN(O)CC HL2577 [0,0,0,0,0,0|3,0,0]=3 24 B5R0.3 CC[C@@H](C)CO LQ1183 [0,0,0,0,0,0|2,0,0]=2 25 B5R0.3 CC[C@@H](O)CO LQ5013 [0,0,0,0,0,0|1,0,0]=1 26 B5R0.3 CC[C@H](C)CBr LL0949 [0,0,0,0,0,0|3,0,0]=3 27 B5R0.3 CC[C@H](O)CO HL4502 [0,0,0,0,0,0|1,0,0]=1 28 B5R0.3 CC\C(C)=N\O LL0233 [0,0,0,0,0,0|3,0,1]=4 29 B5R0.3 C\C(=C/Br)CO RT0550 [0,0,0,0,0,0|2,0,2]=4 30 B5R0.3 N#CC(Br)CBr HL2792 [0,0,0,0,0,0|3,0,1]=4 31 B5R0.3 NC(CO)CO LL1303 [0,0,0,0,0,0|1,0,0]=1 32 B5R0.3 NCC(O)CN LQ1188 [0,0,0,0,0,0|2,0,0]=2 33 B5R0.3 NCC(O)CO JZ0486 [0,0,0,0,0,0|1,0,0]=1 34 B5R0.3 NC[C@H](O)CO YH09994 [0,0,0,0,0,0|1,0,0]=1 35 B5R0.3 NC[C@H](O)CO YH45696 [0,0,0,0,0,0|1,0,0]=1 36 B5R0.3 O=C(CBr)CBr LQ1454 [0,0,0,0,0,0|2,0,2]=4 37 B5R0.3 O=C(CF)CF CJ2432 [0,0,0,0,0,0|2,0,2]=4 38 B5R0.3 O=C(CI)CI RT0766 [0,0,0,0,0,0|2,0,2]=4 39 B5R0.3 O=C(CO)CO LL1029 [0,0,0,0,0,0|0,0,2]=2 40 B5R0.3 O=CC(Br)CBr LT1309 [0,0,0,0,0,0|2,0,2]=4 41 B5R0.3 O=CC(O)C=O RT17553 [0,0,0,0,0,0|0,0,4]=4 42 B5R0.3 O=C[C@H](O)CO LT7747 [0,0,0,0,0,0|0,0,2]=2 43 B5R0.3 OC(CBr)CBr LL0228 [0,0,0,0,0,0|2,0,0]=2 44 B5R0.3 OC(CCl)CCl LL0229 [0,0,0,0,0,0|2,0,0]=2 45 B5R0.3 OCC(Br)CBr LL0222 [0,0,0,0,0,0|2,0,0]=2 46 B5R0.3 OCC(Br)CO RT0384 [0,0,0,0,0,0|1,0,0]=1 47 B5R0.3 OCC(Cl)CCl LQ1185 [0,0,0,0,0,0|2,0,0]=2 48 B5R0.3 OCC(Cl)CO RT1084 [0,0,0,0,0,0|1,0,0]=1 49 B5R0.3 OCC(O)CBr RT0218 [0,0,0,0,0,0|1,0,0]=1 50 B5R0.3 OCC(O)CCl LL0230 [0,0,0,0,0,0|1,0,0]=1 51 B5R0.3 OCC(O)CI RT1254 [0,0,0,0,0,0|1,0,0]=1 52 B5R0.3 OCC(O)CO LT6375 [0,0,0,0,0,0|0,0,0]=0 53 B5R0.3 OCC(O)CO RT14397 [0,0,0,0,0,0|0,0,0]=0 54 B5R0.3 OCC(O)CO XJ4849 [0,0,0,0,0,0|0,0,0]=0 55 B5R0.3 OCC(O)CS LL0232 [0,0,0,0,0,0|0,1,0]=1 56 B5R0.3 OC[C@H](O)CBr YH33404 [0,0,0,0,0,0|1,0,0]=1 57 B5R0.3 OC[C@H](O)CCl LT5275 [0,0,0,0,0,0|1,0,0]=1 58 B5R0.3 O[13CH2][13CH](O)[13CH2]O RT1008 [0,0,0,0,0,0|0,0,0]=0 59 B4R0.1 BrCC(Br)Br LL0122 [1,0,0,0,0,0|3,0,0]=4 60 B4R0.1 C#CC(C)O JZ2135 [1,0,0,0,0,0|1,0,1]=3 61 B4R0.1 C#C[C@H](C)N RT3964 [1,0,0,0,0,0|2,0,1]=4 62 B4R0.1 C=C(C)CC LQ1059 [1,0,0,0,0,0|2,0,1]=4 63 B4R0.1 C=CC(C)Cl LQ1061 [1,0,0,0,0,0|2,0,1]=4 64 B4R0.1 CC(=O)CBr LQ1137 [1,0,0,0,0,0|1,0,2]=4 65 B4R0.1 CC(=O)CN LX3064 [1,0,0,0,0,0|1,0,2]=4 66 B4R0.1 CC(Br)CBr LL0123 [1,0,0,0,0,0|2,0,0]=3 67 B4R0.1 CC(Br)CCl XJ2375 [1,0,0,0,0,0|2,0,0]=3 68 B4R0.1 CC(C)CI HL1913 [1,0,0,0,0,0|2,0,0]=3 69 B4R0.1 CC(C)CS HL1915 [1,0,0,0,0,0|1,1,0]=3 70 B4R0.1 CC(C)NN LQ3967 [1,0,0,0,0,0|3,0,0]=4 71 B4R0.1 CC(C)NO LT5054 [1,0,0,0,0,0|2,0,0]=3 72 B4R0.1 CC(N)C#N LT6014 [1,0,0,0,0,0|2,0,1]=4 73 B4R0.1 CC(N)CN YH43801 [1,0,0,0,0,0|2,0,0]=3 74 B4R0.1 CC(N)CO JZ1400 [1,0,0,0,0,0|1,0,0]=2 75 B4R0.1 CC(O)CF YH01374 [1,0,0,0,0,0|1,0,0]=2 76 B4R0.1 CCB(O)O XJ2684 [1,0,0,0,0,0|2,0,0]=3 77 B4R0.1 CCC(C)I LT2185 [1,0,0,0,0,0|2,0,0]=3 78 B4R0.1 CC[C@@H](C)N JZ3698 [1,0,0,0,0,0|2,0,0]=3 79 B4R0.1 COC(C)C RT17590 [1,0,0,0,0,0|3,0,0]=4 80 B4R0.1 CSC(C)C LT4098 [1,0,0,0,0,0|3,0,0]=4 81 B4R0.1 C[C@@H](N)CN YH65431 [1,0,0,0,0,0|2,0,0]=3 82 B4R0.1 C[C@@H](O)CN LT7643 [1,0,0,0,0,0|1,0,0]=2 83 B4R0.1 C[C@H](Cl)CO JZ5320 [1,0,0,0,0,0|1,0,0]=2 84 B4R0.1 C[C@H](Cl)CO XJ5311 [1,0,0,0,0,0|1,0,0]=2 85 B4R0.1 C[C@H](N)CO HL2372 [1,0,0,0,0,0|1,0,0]=2 86 B4R0.1 C[C@H](N)CO LT7580 [1,0,0,0,0,0|1,0,0]=2 87 B4R0.1 C[C@H](O)CCl JZ5302 [1,0,0,0,0,0|1,0,0]=2 88 B4R0.1 ClCC(Cl)Cl LL0136 [1,0,0,0,0,0|3,0,0]=4 89 B4R0.1 N=C(O)CO LQ1140 [1,0,0,0,0,0|1,0,1]=3 90 B4R0.1 NCC(=O)O JZ0518 [1,0,0,0,0,0|1,0,2]=4 91 B4R0.1 NCC(=O)O LQ3009 [1,0,0,0,0,0|1,0,2]=4 92 B4R0.1 O=C(O)CBr LL0143 [1,0,0,0,0,0|1,0,2]=4 93 B4R0.1 O=C(O)CF LT5771 [1,0,0,0,0,0|1,0,2]=4 94 B4R0.1 O=C([O-])CO LQ2283 [1,0,0,0,0,0|0,0,3]=4 95 B4R0.1 O=C([O-])CO XJ5448 [1,0,0,0,0,0|0,0,3]=4 96 B4R0.1 [C@@H](C)(O)CO LQ2624 [1,0,0,0,0,0|0,0,0]=1 97 B4R0.2 C#CCCC HL0250 [1,0,0,0,0,0|2,0,1]=4 98 B4R0.2 C#CCCO LT6746 [1,0,0,0,0,0|1,0,1]=3 99 B4R0.2 C=CCCBr LQ2822 [1,0,0,0,0,0|2,0,1]=4 100 B4R0.2 C=CCCN LQ2198 [1,0,0,0,0,0|2,0,1]=4 101 B4R0.2 CC#CCO XJ1336 [1,0,0,0,0,0|1,0,2]=4 102 B4R0.2 CCCCN LQ2553 [1,0,0,0,0,0|2,0,0]=3 103 B4R0.2 CCCCS LL0387 [1,0,0,0,0,0|1,1,0]=3 104 B4R0.2 CCCC[O-] HL2476 [1,0,0,0,0,0|1,0,1]=3 105 B4R0.2 CCCC[O-] LQ4485 [1,0,0,0,0,0|1,0,1]=3 106 B4R0.2 CCC[Mg]Br LQ1517 [1,0,0,0,0,0|3,0,0]=4 107 B4R0.2 CCC[Mg]Cl XJ2093 [1,0,0,0,0,0|3,0,0]=4 108 B4R0.2 CCC[Zn-]Br HL3580 [1,0,0,0,0,0|3,0,0]=4 109 B4R0.2 CCOCC LL1197 [1,0,0,0,0,0|3,0,0]=4 110 B4R0.2 CCOCC XJ5008 [1,0,0,0,0,0|3,0,0]=4 111 B4R0.2 CC[AlH3+]CC LL0219 [1,0,0,0,0,0|3,0,0]=4 112 B4R0.2 CC[N-]CC RT4825 [1,0,0,0,0,0|3,0,0]=4 113 B4R0.2 CC[NH2+]CC XJ6105 [1,0,0,0,0,0|3,0,0]=4 114 B4R0.2 CC[Se]CC RT0534 [1,0,0,0,0,0|3,0,0]=4 115 B4R0.2 CNCCCl RT4724 [1,0,0,0,0,0|3,0,0]=4 116 B4R0.2 CNCCCl YH54353 [1,0,0,0,0,0|3,0,0]=4 117 B4R0.2 CNCCN LL0389 [1,0,0,0,0,0|3,0,0]=4 118 B4R0.2 COCCN LL0392 [1,0,0,0,0,0|3,0,0]=4 119 B4R0.2 COCCO XJ3502 [1,0,0,0,0,0|2,0,0]=3 120 B4R0.2 CSCCO JZ2661 [1,0,0,0,0,0|2,0,0]=3 121 B4R0.2 C\C=C/CO YH00287 [1,0,0,0,0,0|1,0,2]=4 122 B4R0.2 ClCCCI JZ3062 [1,0,0,0,0,0|2,0,0]=3 123 B4R0.2 FCCCBr SY0223 [1,0,0,0,0,0|2,0,0]=3 124 B4R0.2 N#CCCBr JZ2023 [1,0,0,0,0,0|2,0,1]=4 125 B4R0.2 N#CCCO RT1105 [1,0,0,0,0,0|1,0,1]=3 126 B4R0.2 NCCCBr HL2839 [1,0,0,0,0,0|2,0,0]=3 127 B4R0.2 NCCCCl LT6768 [1,0,0,0,0,0|2,0,0]=3 128 B4R0.2 NCCON RT0317 [1,0,0,0,0,0|3,0,0]=4 129 B4R0.2 NNCCO LT2306 [1,0,0,0,0,0|2,0,0]=3 130 B4R0.2 OCCCBr HL0249 [1,0,0,0,0,0|1,0,0]=2 131 B4R0.2 OCCCI HL0254 [1,0,0,0,0,0|1,0,0]=2 132 B4R0.2 OCCCO XJ0879 [1,0,0,0,0,0|0,0,0]=1 133 B4R0.2 SCCCS LL0388 [1,0,0,0,0,0|0,2,0]=3 134 B6R0.1 BrCCC(Br)CBr LQ4943 [0,1,0,0,0,0|3,0,0]=4 135 B6R0.1 C#CC(O)CCC XJ0311 [0,1,0,0,0,0|2,0,1]=4 136 B6R0.1 C=CC(N)CCO YH91593 [0,1,0,0,0,0|2,0,1]=4 137 B6R0.1 C=CCC(O)C=C LQ1497 [0,1,0,0,0,0|2,0,1]=4 138 B6R0.1 CCC(C)CC=O JZ5060 [0,1,0,0,0,0|2,0,1]=4 139 B6R0.1 CCC(C)CCO HL0061 [0,1,0,0,0,0|2,0,0]=3 140 B6R0.1 CCC(C)CCO LL2797 [0,1,0,0,0,0|2,0,0]=3 141 B6R0.1 CCC(C)CCO LQ4221 [0,1,0,0,0,0|2,0,0]=3 142 B6R0.1 CCCC(Br)CBr JZ2283 [0,1,0,0,0,0|3,0,0]=4 143 B6R0.1 CCCC(C)CC HL0060 [0,1,0,0,0,0|3,0,0]=4 144 B6R0.1 CNCC(O)CO LT2424 [0,1,0,0,0,0|1,0,0]=2 145 B6R0.1 COCC(O)CCl HL2667 [0,1,0,0,0,0|1,0,0]=2 146 B6R0.1 COCC(O)CO LT2370 [0,1,0,0,0,0|0,0,0]=1 147 B6R0.1 COC[C@@H](N)CO LX2569 [0,1,0,0,0,0|1,0,0]=2 148 B6R0.1 N#CC[C@H](O)CCl LQ5539 [0,1,0,0,0,0|2,0,0]=3 149 B6R0.1 N[C@H](CS)CCS RT1463 [0,1,0,0,0,0|1,2,0]=4 150 B6R0.1 O=C(CBr)NCO RT1446 [0,1,0,0,0,0|1,0,2]=4 151 B6R0.1 O=C(CCl)NCO HL2402 [0,1,0,0,0,0|1,0,2]=4 152 B6R0.1 OCC[C@@H](O)CO YH14636 [0,1,0,0,0,0|0,0,0]=1 153 B6R0.1 OCC[C@H](O)CO LQ5089 [0,1,0,0,0,0|0,0,0]=1 154 B6R0.3 C#CC(O)C(C)C LL0994 [0,1,0,0,0,0|2,0,1]=4 155 B6R0.3 CC(=O)C(C)CO HL2533 [0,1,0,0,0,0|1,0,2]=4 156 B6R0.3 CC(C)[C@@H](C)CO RT0504 [0,1,0,0,0,0|2,0,0]=3 157 B6R0.3 CC(C)[C@H](C)CBr RT1116 [0,1,0,0,0,0|3,0,0]=4 158 B6R0.3 CC(C)[C@H](C)CO RT1115 [0,1,0,0,0,0|2,0,0]=3 159 B6R0.3 CC(C)[C@H](N)CO LT7570 [0,1,0,0,0,0|2,0,0]=3 160 B6R0.3 CC(CBr)C(=O)O RT17689 [0,1,0,0,0,0|2,0,1]=4 161 B6R0.3 CC(CN)C(=O)O JZ1399 [0,1,0,0,0,0|2,0,1]=4 162 B6R0.3 CC(CN)C(=O)O RT5016 [0,1,0,0,0,0|2,0,1]=4 163 B6R0.3 CC(CN)C(=O)O YH46231 [0,1,0,0,0,0|2,0,1]=4 164 B6R0.3 CC(CO)C(=O)O RT16856 [0,1,0,0,0,0|1,0,1]=3 165 B6R0.3 CCC(C)C(C)C LL0990 [0,1,0,0,0,0|3,0,0]=4 166 B6R0.3 CCC(Cl)C(=O)O HL2688 [0,1,0,0,0,0|2,0,1]=4 167 B6R0.3 CCC(N)C(=O)O JZ1396 [0,1,0,0,0,0|2,0,1]=4 168 B6R0.3 CCC(N)C(=O)O JZ1397 [0,1,0,0,0,0|2,0,1]=4 169 B6R0.3 CCC(O)C(=O)[O-] JZ5280 [0,1,0,0,0,0|1,0,2]=4 170 B6R0.3 CCC(O)C(C)C LL0993 [0,1,0,0,0,0|2,0,0]=3 171 B6R0.3 CC[C@@H](Br)C(=O)O RT0003 [0,1,0,0,0,0|2,0,1]=4 172 B6R0.3 CC[C@@H](C)C(=O)O RT0213 [0,1,0,0,0,0|2,0,1]=4 173 B6R0.3 CC[C@@H](N)C(=O)O JZ1364 [0,1,0,0,0,0|2,0,1]=4 174 B6R0.3 C[C@@H](O)[C@H](N)CO JZ2276 [0,1,0,0,0,0|1,0,0]=2 175 B6R0.3 NC(CCl)C(=O)O RT4761 [0,1,0,0,0,0|2,0,1]=4 176 B6R0.3 NC(CO)C(=O)O JZ1426 [0,1,0,0,0,0|1,0,1]=3 177 B6R0.3 NCC(N)C(=O)O HL1942 [0,1,0,0,0,0|2,0,1]=4 178 B6R0.3 NC[C@H](O)C(=O)O LX3228 [0,1,0,0,0,0|1,0,1]=3 179 B6R0.3 N[C@@H](CO)C(=O)O JZ0405 [0,1,0,0,0,0|1,0,1]=3 180 B6R0.3 N[C@@H](CS)C(=O)O JZ0515 [0,1,0,0,0,0|1,1,1]=4 181 B6R0.3 N[C@@H](CS)C(=O)O JZ0516 [0,1,0,0,0,0|1,1,1]=4 182 B6R0.3 N[C@@H](CS)C(=O)O JZ1611 [0,1,0,0,0,0|1,1,1]=4 183 B6R0.3 N[C@H](CO)C(=O)O JZ1445 [0,1,0,0,0,0|1,0,1]=3 184 B6R0.3 N[C@H](CS)C(=O)O JZ1381 [0,1,0,0,0,0|1,1,1]=4 185 B6R0.3 N[C@H](CS)C(=O)O JZ1382 [0,1,0,0,0,0|1,1,1]=4 186 B6R0.3 N[C@H](CS)C(=O)O JZ1384 [0,1,0,0,0,0|1,1,1]=4 187 B6R0.3 O=C(O)C(O)CCl RT1118 [0,1,0,0,0,0|1,0,1]=3 188 B6R0.3 O=C(O)C(O)CS RT17775 [0,1,0,0,0,0|0,1,1]=3 189 B6R0.3 O=C([O-])C(O)CO LL1137 [0,1,0,0,0,0|0,0,2]=3 190 B6R0.3 O=C([O-])C(O)CO LT7565 [0,1,0,0,0,0|0,0,2]=3 191 B6R0.3 [C@H](N)(CC)C(=O)O LX2077 [0,1,0,0,0,0|2,0,1]=4 192 B6R0.8 C#CC(C)(O)CC LT2616 [0,1,0,0,0,0|2,0,1]=4 193 B6R0.8 C=CC(C)(O)CC HL0539 [0,1,0,0,0,0|2,0,1]=4 194 B6R0.8 CC(C)(C=O)CO LQ1118 [0,1,0,0,0,0|1,0,2]=4 195 B6R0.8 CC(C)(CO)CCl XJ3884 [0,1,0,0,0,0|2,0,0]=3 196 B6R0.8 CCC(C)(C)CC LQ1054 [0,1,0,0,0,0|3,0,0]=4 197 B6R0.8 CCC(C)(O)C#N RT17545 [0,1,0,0,0,0|2,0,1]=4 198 B6R0.9 CCC(CC)CN LQ1208 [0,1,0,0,0,0|3,0,0]=4 199 B6R0.9 COC(CBr)OC LT7038 [0,1,0,0,0,0|3,0,0]=4 200 B6R0.9 COC(CCl)OC LT7109 [0,1,0,0,0,0|3,0,0]=4 201 B6R0.9 COC(CN)OC LT6925 [0,1,0,0,0,0|3,0,0]=4 202 B6R0.9 OCC(CO)CO YH02578 [0,1,0,0,0,0|0,0,0]=1 203 B6R1.2 BrC1CCCC1 LL0590 [0,0,0,1,0,0|3,0,0]=4 204 B6R1.2 CC1CCCC1 LL0238 [0,0,0,1,0,0|3,0,0]=4 205 B6R1.2 CC1CCNC1 YH66261 [0,0,0,1,0,0|3,0,0]=4 206 B6R1.2 C[C@H]1CCNC1 YH66267 [0,0,0,1,0,0|3,0,0]=4 207 B6R1.2 ClC1CCCC1 LT4693 [0,0,0,1,0,0|3,0,0]=4 208 B6R1.2 NC1CC=CC1 YH95418 [0,0,0,1,0,0|3,0,0]=4 209 B6R1.2 NC1CCCC1 LT4694 [0,0,0,1,0,0|3,0,0]=4 210 B6R1.2 NC1CCNC1 LL1803 [0,0,0,1,0,0|3,0,0]=4 211 B6R1.2 NC1CCNC1 YH29002 [0,0,0,1,0,0|3,0,0]=4 212 B6R1.2 N[C@@H]1CCNC1 JZ0225 [0,0,0,1,0,0|3,0,0]=4 213 B6R1.2 N[C@@H]1CCOC1 CJ2199 [0,0,0,1,0,0|2,0,0]=3 214 B6R1.2 N[C@H]1CCNC1 JZ0221 [0,0,0,1,0,0|3,0,0]=4 215 B6R1.2 N[C@H]1CCNC1 LT6128 [0,0,0,1,0,0|3,0,0]=4 216 B6R1.2 N[C@H]1CCOC1 XJ6762 [0,0,0,1,0,0|2,0,0]=3 217 B6R1.2 O=C1CCOC1 LQ4327 [0,0,0,1,0,0|1,0,2]=4 218 B6R1.2 OC1CC=CC1 XJ4083 [0,0,0,1,0,0|2,0,0]=3 219 B6R1.2 OC1CCCO1 RT17572 [0,0,0,1,0,0|3,0,0]=4 220 B6R1.2 OC1CCNC1 HL4806 [0,0,0,1,0,0|2,0,0]=3 221 B6R1.2 OC1CCOC1 XJ0812 [0,0,0,1,0,0|1,0,0]=2 222 B6R1.2 O[C@@H]1CCNC1 HL2373 [0,0,0,1,0,0|2,0,0]=3 223 B6R1.2 O[C@@H]1CCNC1 JZ0855 [0,0,0,1,0,0|2,0,0]=3 224 B6R1.2 O[C@@H]1CCOC1 HL4808 [0,0,0,1,0,0|1,0,0]=2 225 B6R1.2 O[C@@H]1CCSC1 LT5798 [0,0,0,1,0,0|1,1,0]=3 226 B6R1.2 O[C@H]1CCNC1 JZ0222 [0,0,0,1,0,0|2,0,0]=3 227 B6R1.2 O[C@H]1CCNC1 XJ6747 [0,0,0,1,0,0|2,0,0]=3 228 B6R1.2 O[C@H]1CCOC1 HL4807 [0,0,0,1,0,0|1,0,0]=2 229 B6R1.2 O[C@H]1CCSC1 LT5717 [0,0,0,1,0,0|1,1,0]=3 230 B6R1.2 SC1CCCC1 LQ1887 [0,0,0,1,0,0|2,1,0]=4 231 B6R1.2 [Fe]C1CCCC1 HL0728 [0,0,0,1,0,0|3,0,0]=4 232 B6R1.2 [Fe]C1CCCC1 XJ1696 [0,0,0,1,0,0|3,0,0]=4 233 B6R1.6 BrCC1CCC1 YH39750 [0,0,0,1,0,0|3,0,0]=4 234 B6R1.6 NCC1CCC1 JZ2551 [0,0,0,1,0,0|3,0,0]=4 235 B6R1.6 OCC1CCC1 LT4668 [0,0,0,1,0,0|2,0,0]=3 236 B6R1.7 C=CC1(C)CO1 HL2018 [0,0,0,1,0,0|2,0,1]=4 237 B6R1.7 NC1(CO)CC1 LX2522 [0,0,0,1,0,0|2,0,0]=3 238 B6R1.7 NC1(CO)CC1 YH26091 [0,0,0,1,0,0|2,0,0]=3 239 B6R1.7 NCC1(O)CC1 YH16826 [0,0,0,1,0,0|2,0,0]=3 240 B6R1.8 CC1CC1CO JZ2852 [0,0,0,1,0,0|2,0,0]=3 241 B3R0.1 C=CCC HL1334 [2,0,0,0,0,0|1,0,1]=4 242 B3R0.1 C=CCO LT3384 [2,0,0,0,0,0|0,0,2]=4 243 B3R0.1 CCC=S LT2311 [2,0,0,0,0,0|0,1,1]=4 244 B3R0.1 CCCCl XJ0925 [2,0,0,0,0,0|1,0,0]=3 245 B3R0.1 CCON LT7287 [2,0,0,0,0,0|2,0,0]=4 246 B3R0.1 CCSC XJ1178 [2,0,0,0,0,0|2,0,0]=4 247 B3R0.1 COCCl RT17912 [2,0,0,0,0,0|2,0,0]=4 248 B3R0.1 CSCCl LQ2158 [2,0,0,0,0,0|2,0,0]=4 249 B3R0.1 C\C=N\O LT3638 [2,0,0,0,0,0|1,0,1]=4 250 B3R0.1 ClCCCl XJ5613 [2,0,0,0,0,0|2,0,0]=4 251 B3R0.1 FCCBr XJ1331 [2,0,0,0,0,0|2,0,0]=4 252 B3R0.1 NCCCl XJ1403 [2,0,0,0,0,0|2,0,0]=4 253 B3R0.1 NCCN JZ1006 [2,0,0,0,0,0|2,0,0]=4 254 B3R0.1 NCCN JZ4960 [2,0,0,0,0,0|2,0,0]=4 255 B3R0.1 NCCN LT5412 [2,0,0,0,0,0|2,0,0]=4 256 B3R0.1 NCCN LT7506 [2,0,0,0,0,0|2,0,0]=4 257 B3R0.1 NCCN XJ4257 [2,0,0,0,0,0|2,0,0]=4 258 B3R0.1 NCCO XJ0576 [2,0,0,0,0,0|1,0,0]=3 259 B3R0.1 NCCS LL0054 [2,0,0,0,0,0|1,1,0]=4 260 B3R0.1 NCCS LQ0646 [2,0,0,0,0,0|1,1,0]=4 261 B3R0.1 OCCBr XJ0924 [2,0,0,0,0,0|1,0,0]=3 262 B3R0.1 OCCO LT7654 [2,0,0,0,0,0|0,0,0]=2 263 B3R0.1 [2H]OCC RT1050 [2,0,0,0,0,0|2,0,0]=4 264 B3R0.1 [Li]CCC LQ1980 [2,0,0,0,0,0|1,0,0]=3 265 B3R0.1 [O-]CC[O-] RT16375 [2,0,0,0,0,0|0,0,2]=4 266 B3R0.2 C=C(C)C HL1444 [2,0,0,0,0,0|1,0,1]=4 267 B3R0.2 C=[N+](C)C LQ4806 [2,0,0,0,0,0|2,0,0]=4 268 B3R0.2 CB(C)Br LQ2820 [2,0,0,0,0,0|2,0,0]=4 269 B3R0.2 CC(=O)O JZ3704 [2,0,0,0,0,0|0,0,2]=4 270 B3R0.2 CC(=O)O XJ0034 [2,0,0,0,0,0|0,0,2]=4 271 B3R0.2 CC(C)I LQ0090 [2,0,0,0,0,0|1,0,0]=3 272 B3R0.2 CC(C)S LQ0091 [2,0,0,0,0,0|0,1,0]=3 273 B3R0.2 CC(C)[O-] JZ4937 [2,0,0,0,0,0|0,0,1]=3 274 B3R0.2 CC(C)[O-] JZ5329 [2,0,0,0,0,0|0,0,1]=3 275 B3R0.2 CC(C)[O-] JZ5330 [2,0,0,0,0,0|0,0,1]=3 276 B3R0.2 CC(C)[O-] JZ5591 [2,0,0,0,0,0|0,0,1]=3 277 B3R0.2 CC(C)[O-] LL1978 [2,0,0,0,0,0|0,0,1]=3 278 B3R0.2 CC(C)[O-] LQ3154 [2,0,0,0,0,0|0,0,1]=3 279 B3R0.2 CC(C)[O-] LQ3155 [2,0,0,0,0,0|0,0,1]=3 280 B3R0.2 CC(C)[O-] LQ3188 [2,0,0,0,0,0|0,0,1]=3 281 B3R0.2 CC(C)[O-] LQ4092 [2,0,0,0,0,0|0,0,1]=3 282 B3R0.2 CC(C)[O-] XJ2702 [2,0,0,0,0,0|0,0,1]=3 283 B3R0.2 CC(C)[O-] XJ6011 [2,0,0,0,0,0|0,0,1]=3 284 B3R0.2 CC(Cl)Br LQ1089 [2,0,0,0,0,0|2,0,0]=4 285 B3R0.2 CC(Cl)Cl HL0746 [2,0,0,0,0,0|2,0,0]=4 286 B3R0.2 CC(Cl)Cl RT17620 [2,0,0,0,0,0|2,0,0]=4 287 B3R0.2 CC(F)F LQ0094 [2,0,0,0,0,0|2,0,0]=4 288 B3R0.2 CN(C)C JZ2219 [2,0,0,0,0,0|2,0,0]=4 289 B3R0.2 CP(C)C LL1775 [2,0,0,0,0,0|2,0,0]=4 290 B3R0.2 CS(C)=O XJ0069 [2,0,0,0,0,0|1,0,1]=4 291 B3R0.2 C[As](C)I RT5919 [2,0,0,0,0,0|2,0,0]=4 292 B3R0.2 C[S+](C)C HL2475 [2,0,0,0,0,0|2,0,0]=4 293 B3R0.2 C[S+](C)C JZ1912 [2,0,0,0,0,0|2,0,0]=4 294 B3R0.2 C[SiH](C)C XJ1513 [2,0,0,0,0,0|1,1,0]=4 295 B3R0.2 C[Sn](C)=O HL2174 [2,0,0,0,0,0|1,0,1]=4 296 B5R0.1 C#CCC(C)O LQ2032 [1,1,0,0,0,0|1,0,0]=3 297 B5R0.1 C=CCC(C)C LQ1324 [1,1,0,0,0,0|2,0,0]=4 298 B5R0.1 C=CCC(C)O XJ1184 [1,1,0,0,0,0|1,0,0]=3 299 B5R0.1 CC#C[C@H](C)O HL4870 [1,1,0,0,0,0|1,0,1]=4 300 B5R0.1 CC(Br)CCBr HL1367 [1,1,0,0,0,0|2,0,0]=4 301 B5R0.1 CC(C)=CCO LT3091 [1,1,0,0,0,0|1,0,1]=4 302 B5R0.1 CC(C)CC#N XJ1183 [1,1,0,0,0,0|2,0,0]=4 303 B5R0.1 CC(C)CCCl HL1371 [1,1,0,0,0,0|2,0,0]=4 304 B5R0.1 CC(C)CCI XJ0935 [1,1,0,0,0,0|2,0,0]=4 305 B5R0.1 CC(O)CC=O HL1375 [1,1,0,0,0,0|0,0,1]=3 306 B5R0.1 CCCC(C)C HL1370 [1,1,0,0,0,0|2,0,0]=4 307 B5R0.1 CCCC(C)C HL4500 [1,1,0,0,0,0|2,0,0]=4 308 B5R0.1 CCC[C@H](C)O LQ4668 [1,1,0,0,0,0|1,0,0]=3 309 B5R0.1 CN(C)CCO HL1383 [1,1,0,0,0,0|2,0,0]=4 310 B5R0.1 COCC(C)=O LT7464 [1,1,0,0,0,0|0,0,2]=4 311 B5R0.1 COCC(C)N XJ5266 [1,1,0,0,0,0|1,0,0]=3 312 B5R0.1 COC[C@H](C)N XJ6713 [1,1,0,0,0,0|1,0,0]=3 313 B5R0.1 C[C@@H](N)CC#N YH66415 [1,1,0,0,0,0|2,0,0]=4 314 B5R0.1 C[C@@H](N)CCO RT0497 [1,1,0,0,0,0|1,0,0]=3 315 B5R0.1 C[C@@H](O)CCO SY0267 [1,1,0,0,0,0|0,0,0]=2 316 B5R0.1 C[C@H](N)CC#N YH66374 [1,1,0,0,0,0|2,0,0]=4 317 B5R0.1 C\C(Cl)=C\CO RT17544 [1,1,0,0,0,0|1,0,1]=4 318 B5R0.1 C\C(I)=C/CO RT17534 [1,1,0,0,0,0|1,0,1]=4 319 B5R0.1 NOCC(=O)O RT0527 [1,1,0,0,0,0|0,0,2]=4 320 B5R0.4 C#CC(C)(C)O HL1447 [1,1,0,0,0,0|1,0,1]=4 321 B5R0.4 C=CC(C)(C)O HL1446 [1,1,0,0,0,0|1,0,1]=4 322 B5R0.4 CC(C)(Br)CCl HL2125 [1,1,0,0,0,0|2,0,0]=4 323 B5R0.4 CC(C)(C)CBr LQ1283 [1,1,0,0,0,0|2,0,0]=4 324 B5R0.4 CC(C)(C)CCl XJ1305 [1,1,0,0,0,0|2,0,0]=4 325 B5R0.4 CC(C)(C)CO LQ0123 [1,1,0,0,0,0|1,0,0]=3 326 B5R0.4 CC(C)(F)CBr YH65172 [1,1,0,0,0,0|2,0,0]=4 327 B5R0.4 CC(C)(F)CO RT0499 [1,1,0,0,0,0|1,0,0]=3 328 B5R0.4 CC(C)(N)CO LT0229 [1,1,0,0,0,0|1,0,0]=3 329 B5R0.4 CC(C)(O)CBr RT16393 [1,1,0,0,0,0|1,0,0]=3 330 B5R0.4 CC(C)(O)CCl LQ1048 [1,1,0,0,0,0|1,0,0]=3 331 B5R0.4 CC(C)(O)CO RT1147 [1,1,0,0,0,0|0,0,0]=2 332 B5R0.4 CC(C)(S)CN LX2484 [1,1,0,0,0,0|1,1,0]=4 333 B5R0.4 CC(F)(F)CO YH55117 [1,1,0,0,0,0|1,0,0]=3 334 B5R0.4 CCC(C)(C)Cl LQ1095 [1,1,0,0,0,0|2,0,0]=4 335 B5R0.4 CCC(C)(C)N LQ1096 [1,1,0,0,0,0|2,0,0]=4 336 B5R0.4 CCC(C)(C)[O-] LL2022 [1,1,0,0,0,0|1,0,1]=4 337 B5R0.4 CCC(C)(Cl)Cl LQ2644 [1,1,0,0,0,0|2,0,0]=4 338 B5R0.4 NCP(=O)(O)O LQ1609 [1,1,0,0,0,0|2,0,0]=4 339 B5R0.4 OCC(Br)(Br)Br JZ4523 [1,1,0,0,0,0|2,0,0]=4 340 B5R0.4 OCC(Br)(Br)Br LQ0120 [1,1,0,0,0,0|2,0,0]=4 341 B5R0.4 OCC(F)(F)F LQ0127 [1,1,0,0,0,0|2,0,0]=4 342 B5R0.5 CC(Br)C(=O)O LQ1147 [1,1,0,0,0,0|1,0,1]=4 343 B5R0.5 CC(C)B(O)O XJ6433 [1,1,0,0,0,0|2,0,0]=4 344 B5R0.5 CC(C)C(C)C XJ0079 [1,1,0,0,0,0|2,0,0]=4 345 B5R0.5 CC(C)C(C)N LQ1148 [1,1,0,0,0,0|2,0,0]=4 346 B5R0.5 CC(C)C(C)O LQ1149 [1,1,0,0,0,0|1,0,0]=3 347 B5R0.5 CC(C)C(C)S HL2141 [1,1,0,0,0,0|1,1,0]=4 348 B5R0.5 CC(O)C(=O)[O-] HL1943 [1,1,0,0,0,0|0,0,2]=4 349 B5R0.5 CC(O)C(=O)[O-] LT7892 [1,1,0,0,0,0|0,0,2]=4 350 B5R0.5 CC(O)C(=O)[O-] XJ1528 [1,1,0,0,0,0|0,0,2]=4 351 B5R0.5 CC(O)C(C)O HL1925 [1,1,0,0,0,0|0,0,0]=2 352 B5R0.5 CC(O)C(C)O HL3363 [1,1,0,0,0,0|0,0,0]=2 353 B5R0.5 CC(O)C(C)S LT3134 [1,1,0,0,0,0|0,1,0]=3 354 B5R0.5 CC(S)C(C)S HL2771 [1,1,0,0,0,0|0,2,0]=4 355 B5R0.5 C[C@@H](Cl)C(=O)O XJ3332 [1,1,0,0,0,0|1,0,1]=4 356 B5R0.5 C[C@H](N)C(=O)O JZ0471 [1,1,0,0,0,0|1,0,1]=4 357 B5R0.5 C[C@H](O)C(=O)O XJ1388 [1,1,0,0,0,0|0,0,1]=3 358 B5R0.5 C[C@H](O)C(=O)[O-] HL4794 [1,1,0,0,0,0|0,0,2]=4 359 B5R0.5 C[C@H](O)[C@H](C)O JZ5301 [1,1,0,0,0,0|0,0,0]=2 360 B5R0.2 BrCCCCBr RT17667 [1,1,0,0,0,0|2,0,0]=4 361 B5R0.2 C#CCCCBr RT0013 [1,1,0,0,0,0|2,0,0]=4 362 B5R0.2 C#CCCCC LQ1326 [1,1,0,0,0,0|2,0,0]=4 363 B5R0.2 C#CCCCO XJ2908 [1,1,0,0,0,0|1,0,0]=3 364 B5R0.2 C#CCCCS RT16516 [1,1,0,0,0,0|1,1,0]=4 365 B5R0.2 C=CCCCBr XJ1587 [1,1,0,0,0,0|2,0,0]=4 366 B5R0.2 CCCCC#N LL0427 [1,1,0,0,0,0|2,0,0]=4 367 B5R0.2 CCCCCI HL0274 [1,1,0,0,0,0|2,0,0]=4 368 B5R0.2 CCCCNC LL0434 [1,1,0,0,0,0|2,0,0]=4 369 B5R0.2 CCCCSC HL0277 [1,1,0,0,0,0|1,1,0]=4 370 B5R0.2 CCCC[SnH]=O LQ5214 [1,1,0,0,0,0|1,0,1]=4 371 B5R0.2 CCCOCCl JZ2364 [1,1,0,0,0,0|2,0,0]=4 372 B5R0.2 CCCSCC LT5403 [1,1,0,0,0,0|2,0,0]=4 373 B5R0.2 CCNCCO LL0439 [1,1,0,0,0,0|1,0,0]=3 374 B5R0.2 CCOCCBr HL0120 [1,1,0,0,0,0|2,0,0]=4 375 B5R0.2 CCOCCCl HL0279 [1,1,0,0,0,0|2,0,0]=4 376 B5R0.2 CCOCCO LL0444 [1,1,0,0,0,0|1,0,0]=3 377 B5R0.2 CNCCOC LQ4938 [1,1,0,0,0,0|2,0,0]=4 378 B5R0.2 COCCC#N LL0433 [1,1,0,0,0,0|1,0,1]=4 379 B5R0.2 COCCC=O YH51649 [1,1,0,0,0,0|0,0,2]=4 380 B5R0.2 COCCCCl LQ4914 [1,1,0,0,0,0|1,0,0]=3 381 B5R0.2 COCCCN LT2986 [1,1,0,0,0,0|1,0,0]=3 382 B5R0.2 CSCCCN XJ2622 [1,1,0,0,0,0|1,1,0]=4 383 B5R0.2 CSCCCO XJ0883 [1,1,0,0,0,0|0,1,0]=3 384 B5R0.2 ClCCCCI XJ3625 [1,1,0,0,0,0|2,0,0]=4 385 B5R0.2 ClCCOCCl HL0847 [1,1,0,0,0,0|2,0,0]=4 386 B5R0.2 ICCCCI HL0276 [1,1,0,0,0,0|2,0,0]=4 387 B5R0.2 N#CCCCBr XJ2830 [1,1,0,0,0,0|2,0,0]=4 388 B5R0.2 NCCCCCl JZ1120 [1,1,0,0,0,0|2,0,0]=4 389 B5R0.2 NCCCCN LL0428 [1,1,0,0,0,0|2,0,0]=4 390 B5R0.2 NCCCCO XJ3835 [1,1,0,0,0,0|1,0,0]=3 391 B5R0.2 NOCCCS RT0541 [1,1,0,0,0,0|0,1,0]=3 392 B5R0.2 OCC#CCCl JZ3715 [1,1,0,0,0,0|1,0,1]=4 393 B5R0.2 OCCCCCl LQ1521 [1,1,0,0,0,0|1,0,0]=3 394 B5R0.2 OCCCCF RT1165 [1,1,0,0,0,0|1,0,0]=3 395 B5R0.2 OCCOCCl RT1169 [1,1,0,0,0,0|1,0,0]=3 396 B5R0.2 OC\C=C\CBr RT1108 [1,1,0,0,0,0|1,0,1]=4 397 B7R0.2 CC(C)C[C@@H](N)CO LT4736 [0,2,0,0,0,0|2,0,0]=4 398 B7R0.2 CCC(N)CC(=O)O YH66442 [0,2,0,0,0,0|2,0,0]=4 399 B7R0.2 CC[C@@H](N)CC(=O)O YH31614 [0,2,0,0,0,0|2,0,0]=4 400 B7R0.2 CC[C@H](C)CC(=O)O LX2881 [0,2,0,0,0,0|2,0,0]=4 401 B7R0.2 CC[C@H](C)CC(=O)O YH39271 [0,2,0,0,0,0|2,0,0]=4 402 B7R0.2 CC[C@H](N)CC(=O)O YH34687 [0,2,0,0,0,0|2,0,0]=4 403 B7R0.2 CN(C)CC(O)CO JZ0329 [0,2,0,0,0,0|1,0,0]=3 404 B7R0.2 NCC(O)CC(=O)O YH66693 [0,2,0,0,0,0|1,0,0]=3 405 B7R0.2 [C@@H](N)(CO)CC(C)C JZ1582 [0,2,0,0,0,0|2,0,0]=4 406 B7R0.3 C#CCOC(C)CO JZ2424 [0,2,0,0,0,0|2,0,0]=4 407 B7R0.3 C=CCC[C@H](O)CCl YH66482 [0,2,0,0,0,0|2,0,0]=4 408 B7R0.3 CCC#CC(O)CC XJ5066 [0,2,0,0,0,0|2,0,0]=4 409 B7R0.3 CCCCC(O)CO RT17609 [0,2,0,0,0,0|1,0,0]=3 410 B7R0.3 CCOCC(O)CCl HL2668 [0,2,0,0,0,0|1,0,0]=3 411 B7R0.3 COCO[C@@H](C)CO CJ3006 [0,2,0,0,0,0|1,0,0]=3 412 B7R0.3 COCO[C@H](C)CO CJ2789 [0,2,0,0,0,0|1,0,0]=3 413 B7R0.3 [N-]=[N+]=NCC(O)CCl RT0041 [0,2,0,0,0,0|2,0,0]=4 414 B7R0.5 CCCC(O)C(C)C LQ1202 [0,2,0,0,0,0|2,0,0]=4 415 B7R0.5 COCC(Cl)C(=O)O YH49766 [0,2,0,0,0,0|1,0,1]=4 416 B7R0.5 COCC(N)C(=O)O YH43849 [0,2,0,0,0,0|1,0,1]=4 417 B7R0.5 COC[C@@H](N)C(=O)O HL4811 [0,2,0,0,0,0|1,0,1]=4 418 B7R0.5 COC[C@H](N)C(=O)O XJ5093 [0,2,0,0,0,0|1,0,1]=4 419 B7R0.5 NC(CCO)C(=O)O XJ0825 [0,2,0,0,0,0|1,0,1]=4 420 B7R0.5 NC(CNO)C(=O)O RT5051 [0,2,0,0,0,0|1,0,1]=4 421 B7R0.5 NCC[C@H](O)C(=O)O LT4053 [0,2,0,0,0,0|1,0,1]=4 422 B7R0.5 N[C@@H](CCO)C(=O)O JZ1619 [0,2,0,0,0,0|1,0,1]=4 423 B7R0.5 N[C@H](CCO)C(=O)O JZ2820 [0,2,0,0,0,0|1,0,1]=4 424 B7R0.7 C=CCC(O)CC=C LQ2330 [0,2,0,0,0,0|2,0,0]=4 425 B7R0.7 C=CCC(O)CCC JZ2295 [0,2,0,0,0,0|2,0,0]=4 426 B7R0.7 CC(CCO)CCO XJ2710 [0,2,0,0,0,0|1,0,0]=3 427 B7R0.7 CN(CCO)CCO RT1442 [0,2,0,0,0,0|2,0,0]=4 428 B7R0.7 CN(CCO)CCO XJ0326 [0,2,0,0,0,0|2,0,0]=4 429 B7R0.7 COCC(O)COC XJ1152 [0,2,0,0,0,0|0,0,0]=2 430 B7R0.10 CCC(C)C(N)CO LT7578 [0,2,0,0,0,0|2,0,0]=4 431 B7R0.10 COC(=O)C(Cl)CO LL1708 [0,2,0,0,0,0|1,0,1]=4 432 B7R0.10 COC(=O)[C@@H](C)CO LT7462 [0,2,0,0,0,0|1,0,1]=4 433 B7R0.10 COC(=O)[C@H](N)CO RT5050 [0,2,0,0,0,0|1,0,1]=4 434 B7R0.10 O=C[C@H](O)[C@H](O)CO XJ1003 [0,2,0,0,0,0|0,0,0]=2 435 B7R0.10 OC(CBr)C(O)CBr YH34708 [0,2,0,0,0,0|1,0,0]=3 436 B7R0.10 OC(CS)C(O)CS XJ4944 [0,2,0,0,0,0|0,1,0]=3 437 B7R0.10 OC[C@H](O)[C@H](O)CO LT7467 [0,2,0,0,0,0|0,0,0]=2 438 B7R0.10 O[C@H](CS)[C@@H](O)CS JZ3019 [0,2,0,0,0,0|0,1,0]=3 439 B7R0.11 CCCC(C)(O)CC LQ1129 [0,2,0,0,0,0|2,0,0]=4 440 B7R0.11 COCC(C)(O)CCl LT2283 [0,2,0,0,0,0|1,0,0]=3 441 B7R0.12 C=CCC(CO)CO YH22206 [0,2,0,0,0,0|1,0,0]=3 442 B7R0.12 CCCC(CO)CO LT1803 [0,2,0,0,0,0|1,0,0]=3 443 B7R0.13 CC(C)(CO)C(=O)O JZ2632 [0,2,0,0,0,0|1,0,1]=4 444 B7R0.13 CCC(C)(O)C(=O)O LT1749 [0,2,0,0,0,0|1,0,1]=4 445 B7R0.13 C[C@@](N)(CO)C(=O)O LX2820 [0,2,0,0,0,0|1,0,1]=4 446 B7R0.13 C[C@@](O)(CBr)C(=O)O RT0187 [0,2,0,0,0,0|1,0,1]=4 447 B7R0.13 C[C@](N)(CO)C(=O)O LX2799 [0,2,0,0,0,0|1,0,1]=4 448 B7R0.14 CC(C)(C)[C@H](N)CO YH25084 [0,2,0,0,0,0|2,0,0]=4 449 B7R0.14 C[C@@H](CO)C(C)(C)O RT18819 [0,2,0,0,0,0|1,0,0]=3 450 B7R0.14 OC(CBr)C(F)(F)F LL0796 [0,2,0,0,0,0|2,0,0]=4 451 B7R0.15 CCC(CO)C(=O)O RT1245 [0,2,0,0,0,0|1,0,0]=3 452 B7R0.15 O=[N+]([O-])C(CO)CO LT1548 [0,2,0,0,0,0|0,0,1]=3 453 B7R0.16 CC(C)C(O)C(=O)O RT0379 [0,2,0,0,0,0|1,0,1]=4 454 B7R0.16 CC(C)C(O)C(C)C JZ3862 [0,2,0,0,0,0|2,0,0]=4 455 B7R0.16 CC(O)C(C)C(=O)O RT0216 [0,2,0,0,0,0|1,0,1]=4 456 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O JZ1355 [0,2,0,0,0,0|1,0,1]=4 457 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O JZ0528 [0,2,0,0,0,0|1,0,1]=4 458 B7R0.16 C[C@H](O)[C@H](N)C(=O)O LQ4658 [0,2,0,0,0,0|1,0,1]=4 459 B7R0.16 O=C(O)C(O)C(=O)O XJ0125 [0,2,0,0,0,0|0,0,2]=4 460 B7R0.18 CCC(O)(CC)CC LQ1120 [0,2,0,0,0,0|2,0,0]=4 461 B5R1.2 BrC1CCC1 LT7156 [1,0,0,1,0,0|2,0,0]=4 462 B5R1.2 FC1CNC1 RT4119 [1,0,0,1,0,0|2,0,0]=4 463 B5R1.2 FC1CNC1 YH65878 [1,0,0,1,0,0|2,0,0]=4 464 B5R1.2 IC1COC1 YH65509 [1,0,0,1,0,0|1,0,0]=3 465 B5R1.2 NC1COC1 LQ4263 [1,0,0,1,0,0|1,0,0]=3 466 B5R1.2 NC1COC1 YH65543 [1,0,0,1,0,0|1,0,0]=3 467 B5R1.2 O=C1COC1 LQ3137 [1,0,0,1,0,0|0,0,2]=4 468 B5R1.2 OC1CCC1 JZ2141 [1,0,0,1,0,0|1,0,0]=3 469 B5R1.2 OC1CNC1 LQ5145 [1,0,0,1,0,0|1,0,0]=3 470 B5R1.2 OC1CNC1 LX2402 [1,0,0,1,0,0|1,0,0]=3 471 B5R1.2 OC1COC1 JZ3200 [1,0,0,1,0,0|0,0,0]=2 472 B5R1.3 BrCC1CC1 LT6195 [1,0,0,1,0,0|2,0,0]=4 473 B5R1.3 BrCC1CO1 LQ2403 [1,0,0,1,0,0|1,0,0]=3 474 B5R1.3 C=CC1CO1 LQ1542 [1,0,0,1,0,0|1,0,1]=4 475 B5R1.3 ClCC1CO1 RT15055 [1,0,0,1,0,0|1,0,0]=3 476 B5R1.3 ClC[C@H]1CO1 LQ5216 [1,0,0,1,0,0|1,0,0]=3 477 B5R1.3 N#CC1CO1 RT14822 [1,0,0,1,0,0|1,0,1]=4 478 B5R1.3 NCC1CC1 HL2308 [1,0,0,1,0,0|2,0,0]=4 479 B5R1.3 OCC1CC1 LT7741 [1,0,0,1,0,0|1,0,0]=3 480 B5R1.3 OC[C@@H]1CO1 XJ5771 [1,0,0,1,0,0|0,0,0]=2 481 B5R1.3 [C@H]1(CO)CO1 XJ5900 [1,0,0,1,0,0|0,0,0]=2 482 B5R1.4 CC1OC1C XJ2416 [1,0,0,1,0,0|1,0,0]=3 483 B5R1.4 C[C@@H]1O[C@@H]1C XJ1886 [1,0,0,1,0,0|1,0,0]=3 484 B5R1.1 C1=COCC1 RT14584 [1,0,0,1,0,0|1,0,1]=4 485 B5R1.1 C1=NCCO1 XJ4908 [1,0,0,1,0,0|2,0,0]=4 486 B5R1.1 C1CCCC1 LT4684 [1,0,0,1,0,0|2,0,0]=4 487 B5R1.1 C1CCCC1 LT5516 [1,0,0,1,0,0|2,0,0]=4 488 B5R1.1 C1CCCC1 XJ1692 [1,0,0,1,0,0|2,0,0]=4 489 B5R1.1 C1CCNC1 JZ1776 [1,0,0,1,0,0|2,0,0]=4 490 B5R1.1 C1CCOC1 JZ5471 [1,0,0,1,0,0|1,0,0]=3 491 B5R1.1 C1CCOC1 LL0399 [1,0,0,1,0,0|1,0,0]=3 492 B5R1.1 C1CCOC1 LQ4465 [1,0,0,1,0,0|1,0,0]=3 493 B5R1.1 C1COCN1 RT14144 [1,0,0,1,0,0|2,0,0]=4 494 B7R1.1 BrCC1CCCO1 JZ4457 [0,1,0,1,0,0|2,0,0]=4 495 B7R1.1 CNC1CCOC1 YH51455 [0,1,0,1,0,0|2,0,0]=4 496 B7R1.1 COC1CCCC1 JZ2800 [0,1,0,1,0,0|2,0,0]=4 497 B7R1.1 CO[C@@H]1CCNC1 RT17416 [0,1,0,1,0,0|2,0,0]=4 498 B7R1.1 OCC1CC=CC1 YH65504 [0,1,0,1,0,0|2,0,0]=4 499 B7R1.1 OCC1CCCN1 RT14572 [0,1,0,1,0,0|2,0,0]=4 500 B7R1.1 OCC1CCCO1 YH98620 [0,1,0,1,0,0|1,0,0]=3 501 B7R1.1 OC[C@@H]1CCCN1 LT7573 [0,1,0,1,0,0|2,0,0]=4 502 B7R1.1 OC[C@@H]1CCCN1 LT7642 [0,1,0,1,0,0|2,0,0]=4 503 B7R1.1 OC[C@@H]1CCNC1 LL1852 [0,1,0,1,0,0|2,0,0]=4 504 B7R1.1 OC[C@H]1CCNC1 LL1853 [0,1,0,1,0,0|2,0,0]=4 505 B7R1.2 CN1CCC(O)C1 LX2405 [0,1,0,1,0,0|2,0,0]=4 506 B7R1.2 CN1CC[C@@H](O)C1 YH22686 [0,1,0,1,0,0|2,0,0]=4 507 B7R1.2 CN1CC[C@H](O)C1 XJ6769 [0,1,0,1,0,0|2,0,0]=4 508 B7R1.2 N[C@@H]1CC[C@@H](O)C1 YH65478 [0,1,0,1,0,0|2,0,0]=4 509 B7R1.2 N[C@H]1CC[C@@H](O)C1 YH24807 [0,1,0,1,0,0|2,0,0]=4 510 B7R1.2 N[C@H]1CC[C@H](O)C1 YH65948 [0,1,0,1,0,0|2,0,0]=4 511 B7R1.2 O=C1CC(O)CN1 RT4517 [0,1,0,1,0,0|1,0,1]=4 512 B7R1.2 O=C1C[C@@H](O)CN1 RT3914 [0,1,0,1,0,0|1,0,1]=4 513 B7R1.2 O=C1C[C@H](O)CN1 M0400303 [0,1,0,1,0,0|1,0,1]=4 514 B7R1.3 BrC1CCOCC1 YH49891 [0,1,0,1,0,0|2,0,0]=4 515 B7R1.3 CC1COCCN1 YH00913 [0,1,0,1,0,0|2,0,0]=4 516 B7R1.3 C[C@@H]1COCCN1 XJ6283 [0,1,0,1,0,0|2,0,0]=4 517 B7R1.3 C[C@@H]1COCCN1 YH65950 [0,1,0,1,0,0|2,0,0]=4 518 B7R1.3 NC1CCOCC1 LT5833 [0,1,0,1,0,0|2,0,0]=4 519 B7R1.3 NC1CCOCC1 YH54791 [0,1,0,1,0,0|2,0,0]=4 520 B7R1.3 OC1CCCCN1 LQ5146 [0,1,0,1,0,0|2,0,0]=4 521 B7R1.3 OC1CCCNC1 HL4242 [0,1,0,1,0,0|2,0,0]=4 522 B7R1.3 OC1CCCNC1 LT6809 [0,1,0,1,0,0|2,0,0]=4 523 B7R1.3 OC1CCCOC1 RT0503 [0,1,0,1,0,0|1,0,0]=3 524 B7R1.3 OC1CCCSC1 RT19790 [0,1,0,1,0,0|1,1,0]=4 525 B7R1.3 OC1CCNCC1 RT17686 [0,1,0,1,0,0|2,0,0]=4 526 B7R1.3 OC1CCOCC1 HL2134 [0,1,0,1,0,0|1,0,0]=3 527 B7R1.3 OC1CCOCC1 YH45458 [0,1,0,1,0,0|1,0,0]=3 528 B7R1.3 OC1COCOC1 LL1585 [0,1,0,1,0,0|0,0,0]=2 529 B7R1.3 O[C@@H]1CCCNC1 LT0319 [0,1,0,1,0,0|2,0,0]=4 530 B7R1.3 O[C@H]1CCCNC1 HL4109 [0,1,0,1,0,0|2,0,0]=4 531 B7R1.4 CC1CCCC1O XJ4791 [0,1,0,1,0,0|2,0,0]=4 532 B7R1.4 NC1CCCC1O YH93843 [0,1,0,1,0,0|2,0,0]=4 533 B7R1.4 N[C@@H]1CCC[C@H]1O LT5725 [0,1,0,1,0,0|2,0,0]=4 534 B7R1.4 N[C@@H]1CCC[C@H]1O RT0409 [0,1,0,1,0,0|2,0,0]=4 535 B7R1.4 N[C@@H]1CCC[C@H]1O YH54046 [0,1,0,1,0,0|2,0,0]=4 536 B7R1.4 N[C@@H]1COC[C@@H]1O RT4250 [0,1,0,1,0,0|1,0,0]=3 537 B7R1.4 N[C@H]1COC[C@H]1O RT4251 [0,1,0,1,0,0|1,0,0]=3 538 B7R1.4 O=C1OCCC1O LT6912 [0,1,0,1,0,0|0,0,2]=4 539 B7R1.21 CCOC1(O)CC1 YH65469 [0,1,0,1,0,0|2,0,0]=4 540 B7R1.25 CC1(CO)CCO1 YH09979 [0,1,0,1,0,0|1,0,0]=3 541 B7R1.25 CC1(CO)COC1 SY0220 [0,1,0,1,0,0|1,0,0]=3 542 B7R1.18 O=C(O)C1CCO1 YH90563 [0,1,0,1,0,0|1,0,1]=4 543 B7R1.19 O=C(O)C1(O)CC1 LX2695 [0,1,0,1,0,0|1,0,1]=4 544 B7R1.29 OCC1(CO)CC1 XJ5375 [0,1,0,1,0,0|1,0,0]=3 545 B7R2.13 C1OCC2OC12 LL0620 [0,0,0,2,0,0|1,0,0]=3