0 B5R0.1 C#CCC(=O)O 28620 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.1 CC(=O)NCO 02319 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.1 CCOC(C)=O 00757 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.1 CCOC(C)=O 30066 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.1 CCOC(N)=O 27154 [0,0,0,0,0,0|3,0,0]=3 5 B5R0.1 CN(C)CCN 22268 [0,0,0,0,0,0|4,0,0]=4 6 B5R0.1 CNCC(=O)O 01319 [0,0,0,0,0,0|2,0,0]=2 7 B5R0.1 CNCC(N)=O 06366 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.1 C\C(N)=C/C#N 28659 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.1 C\C=C\C(=O)O 26844 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.1 N#CCC(=O)O 14385 [0,0,0,0,0,0|3,0,0]=3 11 B5R0.1 N#CCC(N)=O 27159 [0,0,0,0,0,0|3,0,0]=3 12 B5R0.1 NCCC(=O)O 00324 [0,0,0,0,0,0|3,0,0]=3 13 B5R0.1 NCCC(N)=O 04406 [0,0,0,0,0,0|3,0,0]=3 14 B5R0.1 O=C(O)CCBr 24459 [0,0,0,0,0,0|3,0,0]=3 15 B5R0.1 O=C(O)\C=C/Br 16527 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.1 O=C(O)\C=C/I 16560 [0,0,0,0,0,0|3,0,1]=4 17 B4R0.1 C=C(C)CN 22406 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.1 C=CC(N)=O 00004 [1,0,0,0,0,0|1,0,2]=4 19 B4R0.1 CC(=O)O[Ag] 27325 [1,0,0,0,0,0|1,1,0]=3 20 B4R0.1 CC(=O)O[TlH2] 01944 [1,0,0,0,0,0|1,1,0]=3 21 B4R0.1 CC(O)CO 02837 [1,0,0,0,0,0|0,1,2]=4 22 B4R0.1 CC(O)CO 30099 [1,0,0,0,0,0|0,1,2]=4 23 B4R0.1 CCC(=O)O 01518 [1,0,0,0,0,0|1,0,0]=2 24 B4R0.1 CCC(=O)O 30086 [1,0,0,0,0,0|1,0,0]=2 25 B4R0.1 CCC(=O)[O-] 01519 [1,0,0,0,0,0|1,0,0]=2 26 B4R0.1 CNC(C)=O 27186 [1,0,0,0,0,0|1,0,0]=2 27 B4R0.1 COC(C)=N 02332 [1,0,0,0,0,0|1,1,0]=3 28 B4R0.1 CSC(=N)N 29498 [1,0,0,0,0,0|2,0,0]=3 29 B4R0.1 C[C@@H](N)CO 03170 [1,0,0,0,0,0|1,1,1]=4 30 B4R0.1 C[C@@H](O)CN 16633 [1,0,0,0,0,0|1,0,2]=4 31 B4R0.1 C[C@H](N)CO 03169 [1,0,0,0,0,0|1,1,1]=4 32 B4R0.1 C[C@H](O)CN 16632 [1,0,0,0,0,0|1,0,2]=4 33 B4R0.1 NC(=O)CBr 00841 [1,0,0,0,0,0|2,0,0]=3 34 B4R0.1 NC(=O)CI 02327 [1,0,0,0,0,0|2,0,0]=3 35 B4R0.1 NC(=O)CO 22515 [1,0,0,0,0,0|1,1,0]=3 36 B4R0.1 NC(=O)NO 24533 [1,0,0,0,0,0|2,1,0]=4 37 B4R0.1 NCC(=O)O 00163 [1,0,0,0,0,0|2,0,0]=3 38 B4R0.1 NCC(=O)O 00164 [1,0,0,0,0,0|2,0,0]=3 39 B4R0.1 NCC(=O)O 32005 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.1 NCC(=O)[O-] 21750 [1,0,0,0,0,0|2,0,0]=3 41 B4R0.1 NCC(N)=O 01302 [1,0,0,0,0,0|2,0,0]=3 42 B4R0.1 NCC(N)=O 06066 [1,0,0,0,0,0|2,0,0]=3 43 B4R0.1 NNC(N)=O 21889 [1,0,0,0,0,0|3,0,0]=4 44 B4R0.1 O=C(O)CBr 26843 [1,0,0,0,0,0|2,0,0]=3 45 B4R0.1 O=C(O)CCl 32016 [1,0,0,0,0,0|2,0,0]=3 46 B4R0.1 O=C(O)CS 01637 [1,0,0,0,0,0|1,0,0]=2 47 B4R0.1 O=C([O-])CS 00276 [1,0,0,0,0,0|1,0,0]=2 48 B4R0.2 C#CCCC 27222 [1,0,0,0,0,0|1,0,2]=4 49 B4R0.2 C=CCC#N 26796 [1,0,0,0,0,0|2,0,1]=4 50 B4R0.2 C=CCCBr 24439 [1,0,0,0,0,0|2,0,1]=4 51 B4R0.2 C=CCON 27343 [1,0,0,0,0,0|1,1,1]=4 52 B4R0.2 C=CC[Pd]Cl 31490 [1,0,0,0,0,0|2,0,1]=4 53 B4R0.2 CCCCBr 24440 [1,0,0,0,0,0|2,0,1]=4 54 B4R0.2 CCNCC 14089 [1,0,0,0,0,0|2,0,1]=4 55 B4R0.2 CNCCCl 22455 [1,0,0,0,0,0|2,0,1]=4 56 B4R0.2 COCCBr 26740 [1,0,0,0,0,0|1,1,1]=4 57 B6R0.1 C#CC(=O)OCC 24547 [0,1,0,0,0,0|2,0,1]=4 58 B6R0.1 CCC[C@@H](N)CO 16570 [0,1,0,0,0,0|2,0,1]=4 59 B6R0.1 CCC[C@H](N)CO 16550 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.1 CCOC(=O)CN 03073 [0,1,0,0,0,0|2,0,0]=3 61 B6R0.1 CCO\C(C)=N\O 31305 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.1 CNC(=O)CC#N 17980 [0,1,0,0,0,0|2,0,0]=3 63 B6R0.1 CNCC(=O)OC 03135 [0,1,0,0,0,0|1,0,0]=2 64 B6R0.1 COC(=O)CCBr 06991 [0,1,0,0,0,0|2,0,0]=3 65 B6R0.1 COC(=O)CCN 04408 [0,1,0,0,0,0|2,0,0]=3 66 B6R0.2 CC(=O)CC(C)=O 02346 [0,1,0,0,0,0|1,0,0]=2 67 B6R0.2 CC(=O)OC(C)=O 00819 [0,1,0,0,0,0|2,0,0]=3 68 B6R0.2 CC(=O)OC(C)=O 30148 [0,1,0,0,0,0|2,0,0]=3 69 B6R0.2 CC(Cl)CN(C)C 00117 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.2 CC(N)CC(=O)O 21614 [0,1,0,0,0,0|2,0,0]=3 71 B6R0.2 CC(O)CC(=O)[O-] 22037 [0,1,0,0,0,0|2,0,0]=3 72 B6R0.2 C[C@@H](N)CC(=O)O 16636 [0,1,0,0,0,0|2,0,0]=3 73 B6R0.2 C[C@H](N)CC(=O)O 12762 [0,1,0,0,0,0|2,0,0]=3 74 B6R0.2 C[C@H](N)CC(=O)O 21056 [0,1,0,0,0,0|2,0,0]=3 75 B6R0.2 O=C(O)CC(=O)O 02873 [0,1,0,0,0,0|3,0,0]=4 76 B6R0.2 O=C([O-])CC(=O)[O-] 01959 [0,1,0,0,0,0|3,0,0]=4 77 B6R0.3 CC(CN)C(=O)O 21653 [0,1,0,0,0,0|3,0,0]=4 78 B6R0.3 CCC(=O)C(=O)[O-] 00470 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.3 CCC(O)C(=O)[O-] 21649 [0,1,0,0,0,0|2,0,0]=3 80 B6R0.3 CC[C@@H](N)C(=O)O 00806 [0,1,0,0,0,0|2,0,0]=3 81 B6R0.3 CC[C@H](N)C(=O)O 01432 [0,1,0,0,0,0|2,0,0]=3 82 B6R0.3 CC[C@H](N)C(N)=O 05812 [0,1,0,0,0,0|2,0,0]=3 83 B6R0.3 CC[C@H](N)C(N)=O 11653 [0,1,0,0,0,0|2,0,0]=3 84 B6R0.3 CC[C@H](O)C(=O)O 21126 [0,1,0,0,0,0|2,0,0]=3 85 B6R0.3 CNC(C)C(=O)O 06342 [0,1,0,0,0,0|2,0,0]=3 86 B6R0.3 CN[C@@H](C)C(=O)O 02647 [0,1,0,0,0,0|2,0,0]=3 87 B6R0.3 CN[C@H](C)C(=O)O 04405 [0,1,0,0,0,0|2,0,0]=3 88 B6R0.3 COC(C)C(C)O 14429 [0,1,0,0,0,0|0,1,2]=4 89 B6R0.3 CON(C)C(C)=O 31364 [0,1,0,0,0,0|1,1,0]=3 90 B6R0.3 NC(=O)[C@@H](N)CO 09121 [0,1,0,0,0,0|3,0,0]=4 91 B6R0.3 NC(CCl)C(=O)O 06231 [0,1,0,0,0,0|3,0,0]=4 92 B6R0.3 NC(CF)C(=O)O 07044 [0,1,0,0,0,0|3,0,0]=4 93 B6R0.3 NC(CO)C(=O)O 00556 [0,1,0,0,0,0|3,0,0]=4 94 B6R0.3 NC(CS)C(=O)O 21500 [0,1,0,0,0,0|3,0,0]=4 95 B6R0.3 NC(CS)C(=O)O 21624 [0,1,0,0,0,0|3,0,0]=4 96 B6R0.3 NC(CS)C(=O)O 21654 [0,1,0,0,0,0|3,0,0]=4 97 B6R0.3 NCC(N)C(=O)O 21559 [0,1,0,0,0,0|3,0,0]=4 98 B6R0.3 NCC(O)C(=O)O 07068 [0,1,0,0,0,0|3,0,0]=4 99 B6R0.3 NC[C@@H](N)C(=O)O 05645 [0,1,0,0,0,0|3,0,0]=4 100 B6R0.3 NC[C@H](N)C(=O)O 01314 [0,1,0,0,0,0|3,0,0]=4 101 B6R0.3 N[C@@H](CCl)C(=O)O 06226 [0,1,0,0,0,0|3,0,0]=4 102 B6R0.3 N[C@@H](CCl)C(=O)O 06227 [0,1,0,0,0,0|3,0,0]=4 103 B6R0.3 N[C@@H](CO)C(=O)O 00279 [0,1,0,0,0,0|3,0,0]=4 104 B6R0.3 N[C@@H](CS)C(=O)O 00085 [0,1,0,0,0,0|3,0,0]=4 105 B6R0.3 N[C@@H](CS)C(=O)O 00087 [0,1,0,0,0,0|3,0,0]=4 106 B6R0.3 N[C@@H](CS)C(=O)O 00437 [0,1,0,0,0,0|3,0,0]=4 107 B6R0.3 N[C@@H](CS)C(=O)O 24758 [0,1,0,0,0,0|3,0,0]=4 108 B6R0.3 N[C@@H](CS)C(=O)O 31108 [0,1,0,0,0,0|3,0,0]=4 109 B6R0.3 N[C@H](CCl)C(=O)O 06229 [0,1,0,0,0,0|3,0,0]=4 110 B6R0.3 N[C@H](CO)C(=O)O 00262 [0,1,0,0,0,0|3,0,0]=4 111 B6R0.3 N[C@H](CS)C(=O)O 00086 [0,1,0,0,0,0|3,0,0]=4 112 B6R0.3 N[C@H](CS)C(=O)O 21754 [0,1,0,0,0,0|3,0,0]=4 113 B6R0.4 C#CCCC(=O)O 26911 [0,1,0,0,0,0|2,0,1]=4 114 B6R0.4 C#CCCC(=O)O 29558 [0,1,0,0,0,0|2,0,1]=4 115 B6R0.4 CCCNC(C)C 22381 [0,1,0,0,0,0|2,0,1]=4 116 B6R0.4 NCCCC(=O)O 04887 [0,1,0,0,0,0|2,0,0]=3 117 B6R0.4 O=C(O)CCCBr 26847 [0,1,0,0,0,0|2,0,0]=3 118 B6R0.4 O=C(O)CCCS 22299 [0,1,0,0,0,0|2,0,0]=3 119 B6R0.5 CCCP(=O)(O)O 31334 [0,1,0,0,0,0|3,0,0]=4 120 B6R0.5 CCCS(=O)(=O)[O-] 22958 [0,1,0,0,0,0|3,0,0]=4 121 B6R0.5 CS(=O)(=O)CCN 23676 [0,1,0,0,0,0|3,0,0]=4 122 B6R1.2 BrC1CCCC1 14052 [0,0,0,1,0,0|2,0,1]=4 123 B6R1.2 CC1=CSC=N1 26939 [0,0,0,1,0,0|1,0,2]=4 124 B6R1.2 CC1=NCCC1 29954 [0,0,0,1,0,0|2,0,0]=3 125 B6R1.2 ClC1CCCC1 26772 [0,0,0,1,0,0|2,0,1]=4 126 B6R1.2 F[C@@H]1CCNC1 16524 [0,0,0,1,0,0|2,0,1]=4 127 B6R1.2 F[C@H]1CCNC1 16630 [0,0,0,1,0,0|2,0,1]=4 128 B6R1.2 N=C1CCCS1 02326 [0,0,0,1,0,0|2,1,0]=4 129 B6R1.2 NC1CCOC1 18225 [0,0,0,1,0,0|1,1,1]=4 130 B6R1.2 O=C1C=CCN1 18447 [0,0,0,1,0,0|2,0,1]=4 131 B6R1.2 O=C1CCCC1 26774 [0,0,0,1,0,0|1,0,0]=2 132 B6R1.2 O=C1CCCN1 26934 [0,0,0,1,0,0|2,0,0]=3 133 B6R1.2 O=C1CCNC1 31268 [0,0,0,1,0,0|1,0,0]=2 134 B6R1.2 O=C1CCSC1 29785 [0,0,0,1,0,0|0,0,0]=1 135 B6R1.2 O=C1NCCN1 01974 [0,0,0,1,0,0|3,0,0]=4 136 B6R1.2 O=C1NCCO1 31325 [0,0,0,1,0,0|3,0,0]=4 137 B6R1.2 O[C@@H]1CCNC1 16552 [0,0,0,1,0,0|1,0,2]=4 138 B6R1.2 O[C@@H]1CCNC1 28168 [0,0,0,1,0,0|1,0,2]=4 139 B6R1.2 O[C@H]1CCNC1 16510 [0,0,0,1,0,0|1,0,2]=4 140 B6R1.5 CN1CC(N)C1 19363 [0,0,0,1,0,0|2,0,1]=4 141 B6R1.11 N=C(N)C1CC1 31280 [0,0,0,1,0,0|3,0,0]=4 142 B3R0.1 CCON 27342 [2,0,0,0,0,0|1,1,0]=4 143 B3R0.1 CNOC 02098 [2,0,0,0,0,0|1,1,0]=4 144 B3R0.1 NCCS 02839 [2,0,0,0,0,0|1,0,1]=4 145 B3R0.1 NCCS 21200 [2,0,0,0,0,0|1,0,1]=4 146 B3R0.2 C=[N+](C)C 31541 [2,0,0,0,0,0|2,0,0]=4 147 B3R0.2 CC(=N)N 27346 [2,0,0,0,0,0|2,0,0]=4 148 B3R0.2 CC(=O)O 00594 [2,0,0,0,0,0|0,1,0]=3 149 B3R0.2 CC(=O)O 02028 [2,0,0,0,0,0|0,1,0]=3 150 B3R0.2 CC(=O)O 21997 [2,0,0,0,0,0|0,1,0]=3 151 B3R0.2 CC(=O)O 30173 [2,0,0,0,0,0|0,1,0]=3 152 B3R0.2 CC(=O)[O-] 00266 [2,0,0,0,0,0|0,1,0]=3 153 B3R0.2 CC(=O)[O-] 01243 [2,0,0,0,0,0|0,1,0]=3 154 B3R0.2 CC(=O)[O-] 01258 [2,0,0,0,0,0|0,1,0]=3 155 B3R0.2 CC(=O)[O-] 26484 [2,0,0,0,0,0|0,1,0]=3 156 B3R0.2 CC(=O)[O-] 26485 [2,0,0,0,0,0|0,1,0]=3 157 B3R0.2 CC(=O)[O-] 29853 [2,0,0,0,0,0|0,1,0]=3 158 B3R0.2 CC(=O)[O-] 29854 [2,0,0,0,0,0|0,1,0]=3 159 B3R0.2 CC(=O)[O-] 30055 [2,0,0,0,0,0|0,1,0]=3 160 B3R0.2 CC(=O)[O-] 30594 [2,0,0,0,0,0|0,1,0]=3 161 B3R0.2 CC(=O)[O-] 30668 [2,0,0,0,0,0|0,1,0]=3 162 B3R0.2 CC(=O)[O-] 30684 [2,0,0,0,0,0|0,1,0]=3 163 B3R0.2 CC(=O)[O-] 31631 [2,0,0,0,0,0|0,1,0]=3 164 B3R0.2 CC(C)=O 02889 [2,0,0,0,0,0|0,0,0]=2 165 B3R0.2 CC(C)=O 30101 [2,0,0,0,0,0|0,0,0]=2 166 B3R0.2 CC(C)I 00790 [2,0,0,0,0,0|1,0,1]=4 167 B3R0.2 CC(N)=O 06814 [2,0,0,0,0,0|1,0,0]=3 168 B3R0.2 CC(N)=S 02358 [2,0,0,0,0,0|1,0,1]=4 169 B3R0.2 CC(N)=S 30174 [2,0,0,0,0,0|1,0,1]=4 170 B3R0.2 CN(C)C 30724 [2,0,0,0,0,0|2,0,0]=4 171 B3R0.2 CS(C)=O 00635 [2,0,0,0,0,0|1,0,0]=3 172 B3R0.2 CS(C)=O 30145 [2,0,0,0,0,0|1,0,0]=3 173 B3R0.2 NC(N)=O 00309 [2,0,0,0,0,0|2,0,0]=4 174 B3R0.2 NC(N)=O 00561 [2,0,0,0,0,0|2,0,0]=4 175 B3R0.2 NC(N)=O 30137 [2,0,0,0,0,0|2,0,0]=4 176 B3R0.2 NC(N)=O 30142 [2,0,0,0,0,0|2,0,0]=4 177 B3R0.2 O=C(O)O 01206 [2,0,0,0,0,0|1,1,0]=4 178 B3R0.2 O=C(O)O 01682 [2,0,0,0,0,0|1,1,0]=4 179 B3R0.2 O=C(O)O 32014 [2,0,0,0,0,0|1,1,0]=4 180 B3R0.2 O=C([O-])O 00084 [2,0,0,0,0,0|1,1,0]=4 181 B3R0.2 O=C([O-])O 01244 [2,0,0,0,0,0|1,1,0]=4 182 B3R0.2 O=C([O-])O 26477 [2,0,0,0,0,0|1,1,0]=4 183 B3R0.2 O=C([O-])O 29263 [2,0,0,0,0,0|1,1,0]=4 184 B3R0.2 O=C([O-])O 30079 [2,0,0,0,0,0|1,1,0]=4 185 B3R0.2 O=C([O-])O 30129 [2,0,0,0,0,0|1,1,0]=4 186 B3R0.2 O=C([O-])[O-] 01219 [2,0,0,0,0,0|1,1,0]=4 187 B3R0.2 O=C([O-])[O-] 01227 [2,0,0,0,0,0|1,1,0]=4 188 B3R0.2 O=C([O-])[O-] 01246 [2,0,0,0,0,0|1,1,0]=4 189 B3R0.2 O=C([O-])[O-] 01261 [2,0,0,0,0,0|1,1,0]=4 190 B3R0.2 O=C([O-])[O-] 01955 [2,0,0,0,0,0|1,1,0]=4 191 B3R0.2 O=C([O-])[O-] 15134 [2,0,0,0,0,0|1,1,0]=4 192 B3R0.2 O=C([O-])[O-] 22919 [2,0,0,0,0,0|1,1,0]=4 193 B3R0.2 O=C([O-])[O-] 26480 [2,0,0,0,0,0|1,1,0]=4 194 B3R0.2 O=C([O-])[O-] 30109 [2,0,0,0,0,0|1,1,0]=4 195 B3R0.2 O=C([O-])[O-] 30122 [2,0,0,0,0,0|1,1,0]=4 196 B3R0.2 O=C([O-])[O-] 30155 [2,0,0,0,0,0|1,1,0]=4 197 B3R0.2 O=C([O-])[O-] 30159 [2,0,0,0,0,0|1,1,0]=4 198 B3R0.2 O=C([O-])[O-] 30237 [2,0,0,0,0,0|1,1,0]=4 199 B3R0.2 O=C([O-])[O-] 30238 [2,0,0,0,0,0|1,1,0]=4 200 B3R0.2 O=C([O-])[O-] 30239 [2,0,0,0,0,0|1,1,0]=4 201 B3R0.2 O=C([O-])[O-] 30250 [2,0,0,0,0,0|1,1,0]=4 202 B3R0.2 O=C([O-])[O-] 30276 [2,0,0,0,0,0|1,1,0]=4 203 B3R0.2 O=C([O-])[O-] 30286 [2,0,0,0,0,0|1,1,0]=4 204 B3R0.2 O=C([O-])[O-] 30299 [2,0,0,0,0,0|1,1,0]=4 205 B3R0.2 O=C([O-])[O-] 30300 [2,0,0,0,0,0|1,1,0]=4 206 B3R0.2 O=C([O-])[O-] 30574 [2,0,0,0,0,0|1,1,0]=4 207 B3R0.2 O=C([O-])[O-] 30584 [2,0,0,0,0,0|1,1,0]=4 208 B3R0.2 O=C([O-])[O-] 30592 [2,0,0,0,0,0|1,1,0]=4 209 B3R0.2 O=C([O-])[O-] 30608 [2,0,0,0,0,0|1,1,0]=4 210 B3R0.2 O=C([O-])[O-] 30618 [2,0,0,0,0,0|1,1,0]=4 211 B3R0.2 O=C([O-])[O-] 30619 [2,0,0,0,0,0|1,1,0]=4 212 B3R0.2 O=C([O-])[O-] 30620 [2,0,0,0,0,0|1,1,0]=4 213 B3R0.2 O=C([O-])[O-] 30660 [2,0,0,0,0,0|1,1,0]=4 214 B3R0.2 O=C([O-])[O-] 32037 [2,0,0,0,0,0|1,1,0]=4 215 B5R0.3 CCN(C)CC 22533 [1,1,0,0,0,0|2,0,0]=4 216 B5R0.3 CNC(=O)CN 03070 [1,1,0,0,0,0|1,0,0]=3 217 B5R0.3 CNC(=O)NC 02542 [1,1,0,0,0,0|1,0,0]=3 218 B5R0.3 COC(=O)CBr 14023 [1,1,0,0,0,0|0,1,0]=3 219 B5R0.3 COC(=O)CN 03074 [1,1,0,0,0,0|0,1,0]=3 220 B5R0.3 OCC(O)CS 00691 [1,1,0,0,0,0|0,0,2]=4 221 B5R0.4 COS(C)(=O)=O 31534 [1,1,0,0,0,0|1,1,0]=4 222 B5R0.4 CSS(C)(=O)=O 22994 [1,1,0,0,0,0|1,0,0]=3 223 B5R0.5 CC(=O)C(=O)O 01522 [1,1,0,0,0,0|0,1,1]=4 224 B5R0.5 CC(=O)C(=O)[O-] 01189 [1,1,0,0,0,0|0,1,1]=4 225 B5R0.5 CC(=O)C(C)O 02002 [1,1,0,0,0,0|0,0,0]=2 226 B5R0.5 CC(=O)N(C)C 02302 [1,1,0,0,0,0|1,0,0]=3 227 B5R0.5 CC(Br)C(=O)O 24474 [1,1,0,0,0,0|1,0,0]=3 228 B5R0.5 CC(N)C(=O)O 00017 [1,1,0,0,0,0|1,0,0]=3 229 B5R0.5 CC(O)C(=O)O 32027 [1,1,0,0,0,0|1,0,0]=3 230 B5R0.5 CC(O)C(=O)[O-] 01614 [1,1,0,0,0,0|1,0,0]=3 231 B5R0.5 CC(O)C(=O)[O-] 26499 [1,1,0,0,0,0|1,0,0]=3 232 B5R0.5 CN(C)C(N)=O 21201 [1,1,0,0,0,0|2,0,0]=4 233 B5R0.5 C[C@@H](Cl)C(=O)O 09842 [1,1,0,0,0,0|1,0,0]=3 234 B5R0.5 C[C@@H](N)C(=O)O 00016 [1,1,0,0,0,0|1,0,0]=3 235 B5R0.5 C[C@@H](N)C(=O)O 00221 [1,1,0,0,0,0|1,0,0]=3 236 B5R0.5 C[C@@H](N)C(N)=O 03011 [1,1,0,0,0,0|1,0,0]=3 237 B5R0.5 C[C@@H](O)C(=O)O 08023 [1,1,0,0,0,0|1,0,0]=3 238 B5R0.5 C[C@H](Cl)C(=O)O 09905 [1,1,0,0,0,0|1,0,0]=3 239 B5R0.5 C[C@H](N)C(=O)O 00019 [1,1,0,0,0,0|1,0,0]=3 240 B5R0.5 C[C@H](N)C(=O)O 26711 [1,1,0,0,0,0|1,0,0]=3 241 B5R0.5 C[C@H](N)C(=O)O 26712 [1,1,0,0,0,0|1,0,0]=3 242 B5R0.5 C[C@H](N)C(N)=O 03010 [1,1,0,0,0,0|1,0,0]=3 243 B5R0.5 C[C@H](N)C(N)=O 05831 [1,1,0,0,0,0|1,0,0]=3 244 B5R0.5 C[C@H](N)C(N)=O 05832 [1,1,0,0,0,0|1,0,0]=3 245 B5R0.5 C[C@H](O)C(=O)O 21919 [1,1,0,0,0,0|1,0,0]=3 246 B5R0.5 C[C@H](O)C(=O)[O-] 00420 [1,1,0,0,0,0|1,0,0]=3 247 B5R0.5 O=C(O)C(Cl)Cl 00504 [1,1,0,0,0,0|2,0,0]=4 248 B5R0.5 O=C(O)C(F)F 24475 [1,1,0,0,0,0|2,0,0]=4 249 B5R0.2 C=CCCCN 20850 [1,1,0,0,0,0|1,0,1]=4 250 B5R0.2 COCCCCl 17320 [1,1,0,0,0,0|0,1,1]=4 251 B5R0.2 COCCOC 03668 [1,1,0,0,0,0|0,1,1]=4 252 B5R0.2 CSCCCO 29789 [1,1,0,0,0,0|0,0,1]=3 253 B7R0.2 CC(=O)\C=C(\C)O[Rh] 27231 [0,2,0,0,0,0|1,0,1]=4 254 B7R0.2 CC(C)OC(=O)CN 12060 [0,2,0,0,0,0|2,0,0]=4 255 B7R0.2 CCC(=O)\C=C(/C)O 24068 [0,2,0,0,0,0|1,0,1]=4 256 B7R0.2 COC(=O)\C=C(/C)N 27821 [0,2,0,0,0,0|1,0,1]=4 257 B7R0.2 NCC(O)CC(=O)O 12034 [0,2,0,0,0,0|2,0,0]=4 258 B7R0.2 N[C@@H](CO)CC(=O)O 12753 [0,2,0,0,0,0|2,0,0]=4 259 B7R0.2 N[C@H](CO)CC(=O)O 15222 [0,2,0,0,0,0|2,0,0]=4 260 B7R0.3 COC(=O)CCCBr 27605 [0,2,0,0,0,0|1,0,0]=3 261 B7R0.3 COC(=O)CCCN 31340 [0,2,0,0,0,0|1,0,0]=3 262 B7R0.3 CSCCC(N)CO 12387 [0,2,0,0,0,0|1,0,1]=4 263 B7R0.3 CSCC[C@@H](N)CO 03205 [0,2,0,0,0,0|1,0,1]=4 264 B7R0.3 CSCC[C@H](N)CO 03204 [0,2,0,0,0,0|1,0,1]=4 265 B7R0.5 CCCC(=O)C(=O)[O-] 20956 [0,2,0,0,0,0|1,0,1]=4 266 B7R0.5 CCCC(N)C(=O)O 06818 [0,2,0,0,0,0|2,0,0]=4 267 B7R0.5 CCC[C@@H](N)C(=O)O 03406 [0,2,0,0,0,0|2,0,0]=4 268 B7R0.5 CCC[C@H](N)C(=O)O 02041 [0,2,0,0,0,0|2,0,0]=4 269 B7R0.5 CCC[C@H](N)C(N)=O 06143 [0,2,0,0,0,0|2,0,0]=4 270 B7R0.5 CCOC(=O)C(C)=O 21912 [0,2,0,0,0,0|0,1,1]=4 271 B7R0.5 CCOC(=O)C(C)N 06028 [0,2,0,0,0,0|2,0,0]=4 272 B7R0.5 CCOC(=O)C(C)O 27780 [0,2,0,0,0,0|2,0,0]=4 273 B7R0.5 CCOC(=O)C(F)Br 24578 [0,2,0,0,0,0|2,0,0]=4 274 B7R0.5 CCOC(=O)C(F)F 27362 [0,2,0,0,0,0|2,0,0]=4 275 B7R0.5 CCOC(=O)[C@@H](C)N 12380 [0,2,0,0,0,0|2,0,0]=4 276 B7R0.5 CCOC(=O)[C@H](C)N 03015 [0,2,0,0,0,0|2,0,0]=4 277 B7R0.5 CNCC(=O)N(C)C 06367 [0,2,0,0,0,0|1,0,0]=3 278 B7R0.5 NC(CCO)C(=O)O 01898 [0,2,0,0,0,0|2,0,0]=4 279 B7R0.5 NCCC(N)C(=O)O 21652 [0,2,0,0,0,0|2,0,0]=4 280 B7R0.5 NCCC(O)C(=O)O 23190 [0,2,0,0,0,0|2,0,0]=4 281 B7R0.5 NCC[C@@H](N)C(=O)O 05122 [0,2,0,0,0,0|2,0,0]=4 282 B7R0.5 NCC[C@H](N)C(=O)O 05121 [0,2,0,0,0,0|2,0,0]=4 283 B7R0.5 NCC[C@H](N)C(=O)O 14253 [0,2,0,0,0,0|2,0,0]=4 284 B7R0.5 NCC[C@H](O)C(=O)O 30407 [0,2,0,0,0,0|2,0,0]=4 285 B7R0.5 N[C@@H](CCO)C(=O)O 02051 [0,2,0,0,0,0|2,0,0]=4 286 B7R0.5 N[C@@H](CCS)C(=O)O 21338 [0,2,0,0,0,0|2,0,0]=4 287 B7R0.5 N[C@H](CCO)C(=O)O 04449 [0,2,0,0,0,0|2,0,0]=4 288 B7R0.7 CCOC(=O)CCBr 26742 [0,2,0,0,0,0|2,0,0]=4 289 B7R0.7 CCOC(=O)CCN 06221 [0,2,0,0,0,0|2,0,0]=4 290 B7R0.7 CCOC(=O)CNC 12102 [0,2,0,0,0,0|1,0,0]=3 291 B7R0.7 O=C(CCO)CCO 18449 [0,2,0,0,0,0|2,0,0]=4 292 B7R0.10 CN[C@@H](C)C(=O)OC 16403 [0,2,0,0,0,0|1,0,0]=3 293 B7R0.10 COC(=O)C(N)CO 01960 [0,2,0,0,0,0|2,0,0]=4 294 B7R0.10 COC(=O)[C@@H](N)CCl 06228 [0,2,0,0,0,0|2,0,0]=4 295 B7R0.10 COC(=O)[C@@H](N)CO 00261 [0,2,0,0,0,0|2,0,0]=4 296 B7R0.10 COC(=O)[C@@H](N)CS 12007 [0,2,0,0,0,0|2,0,0]=4 297 B7R0.10 COC(=O)[C@H](N)CO 03136 [0,2,0,0,0,0|2,0,0]=4 298 B7R0.9 CC(=O)OC(C)(C)C 06819 [0,2,0,0,0,0|2,0,0]=4 299 B7R0.9 C[N+](C)(C)CC(=O)O 29816 [0,2,0,0,0,0|2,0,0]=4 300 B7R0.9 C[N+](C)(C)CC(=O)[O-] 00661 [0,2,0,0,0,0|2,0,0]=4 301 B7R0.9 C[N+](C)(C)CC(=O)[O-] 30723 [0,2,0,0,0,0|2,0,0]=4 302 B7R0.16 CC(C)C(N)C(=O)O 00627 [0,2,0,0,0,0|2,0,0]=4 303 B7R0.16 CC(C)[C@@H](N)C(=O)O 00316 [0,2,0,0,0,0|2,0,0]=4 304 B7R0.16 CC(C)[C@@H](N)C(N)=O 04459 [0,2,0,0,0,0|2,0,0]=4 305 B7R0.16 CC(C)[C@@H](O)C(=O)O 05646 [0,2,0,0,0,0|2,0,0]=4 306 B7R0.16 CC(C)[C@H](N)C(=O)O 00317 [0,2,0,0,0,0|2,0,0]=4 307 B7R0.16 CC(C)[C@H](N)C(N)=O 03166 [0,2,0,0,0,0|2,0,0]=4 308 B7R0.16 CC(C)[C@H](N)C(N)=O 06265 [0,2,0,0,0,0|2,0,0]=4 309 B7R0.16 CC(C)[C@H](O)C(=O)O 06278 [0,2,0,0,0,0|2,0,0]=4 310 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 05936 [0,2,0,0,0,0|2,0,0]=4 311 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 06032 [0,2,0,0,0,0|2,0,0]=4 312 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O 00282 [0,2,0,0,0,0|2,0,0]=4 313 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O 03143 [0,2,0,0,0,0|2,0,0]=4 314 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 00368 [0,2,0,0,0,0|2,0,0]=4 315 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 00724 [0,2,0,0,0,0|2,0,0]=4 316 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 05846 [0,2,0,0,0,0|2,0,0]=4 317 B7R0.13 CNC(C)(C)C(=O)O 06334 [0,2,0,0,0,0|2,0,0]=4 318 B7R0.15 CN[C@@H](CO)C(=O)O 06357 [0,2,0,0,0,0|2,0,0]=4 319 B7R0.4 CC(=O)NCCCN 23890 [0,2,0,0,0,0|1,0,0]=3 320 B7R0.4 CNCCCC(=O)O 06613 [0,2,0,0,0,0|2,0,0]=4 321 B7R0.4 NCCCCC(=O)O 06917 [0,2,0,0,0,0|2,0,0]=4 322 B7R0.4 NCCCCC(=O)O 21636 [0,2,0,0,0,0|2,0,0]=4 323 B7R0.4 NCCNCC(=O)O 09646 [0,2,0,0,0,0|2,0,0]=4 324 B7R0.4 O=C(Cl)CCCCBr 27364 [0,2,0,0,0,0|2,0,0]=4 325 B7R0.4 O=C(O)CCCCBr 22022 [0,2,0,0,0,0|2,0,0]=4 326 B7R0.4 O=C(O)CCCCCl 26912 [0,2,0,0,0,0|2,0,0]=4 327 B7R0.6 CC(=O)CCC(C)=O 27195 [0,2,0,0,0,0|1,0,0]=3 328 B7R0.6 CC(=O)CNC(C)=O 18453 [0,2,0,0,0,0|1,0,0]=3 329 B7R0.6 CC(=O)NCC(=O)O 02611 [0,2,0,0,0,0|2,0,0]=4 330 B7R0.8 CNCCS(C)(=O)=O 23458 [0,2,0,0,0,0|2,0,0]=4 331 B5R1.2 O=C1COC1 31468 [1,0,0,1,0,0|0,1,0]=3 332 B5R1.1 C1CCOC1 00761 [1,0,0,1,0,0|0,1,1]=4 333 B5R1.1 C1CCOC1 04835 [1,0,0,1,0,0|0,1,1]=4 334 B5R1.1 C1COCO1 26865 [1,0,0,1,0,0|1,1,0]=4 335 B7R1.1 ON=C1CCCC1 26775 [0,1,0,1,0,0|1,0,1]=4 336 B7R1.2 O=C1CCC(=O)N1 24498 [0,1,0,1,0,0|2,0,0]=4 337 B7R1.2 O=C1CCC(=O)O1 02106 [0,1,0,1,0,0|2,0,0]=4 338 B7R1.2 O=C1CSC(=O)N1 26950 [0,1,0,1,0,0|1,0,1]=4 339 B7R1.3 NC1CCSCC1 20875 [0,1,0,1,0,0|1,0,1]=4 340 B7R1.3 O=C1C=CCCC1 31546 [0,1,0,1,0,0|1,0,1]=4 341 B7R1.3 O=C1CCCNC1 14263 [0,1,0,1,0,0|1,0,0]=3 342 B7R1.3 O=C1CCCOC1 19383 [0,1,0,1,0,0|0,1,0]=3 343 B7R1.3 O=C1CCOCC1 16995 [0,1,0,1,0,0|0,1,0]=3 344 B7R1.4 CC1OCCC1=O 29783 [0,1,0,1,0,0|0,1,0]=3 345 B7R1.4 CN1CCCC1=O 00741 [0,1,0,1,0,0|1,0,0]=3 346 B7R1.4 CN1CCCC1=O 30063 [0,1,0,1,0,0|1,0,0]=3 347 B7R1.4 NC1CONC1=O 05653 [0,1,0,1,0,0|1,1,0]=4 348 B7R1.4 N[C@@H]1CONC1=O 00618 [0,1,0,1,0,0|1,1,0]=4 349 B7R1.4 N[C@@H]1CONC1=O 02886 [0,1,0,1,0,0|1,1,0]=4 350 B7R1.4 N[C@H]1CONC1=O 06284 [0,1,0,1,0,0|1,1,0]=4 351 B7R1.22 [C@@H]1(C(=O)OC)CO1 16521 [0,1,0,1,0,0|0,1,0]=3 352 B7R1.20 O=C(O)CC1CC1 17070 [0,1,0,1,0,0|2,0,0]=4 353 B7R1.18 NC(=O)C1CCN1 19289 [0,1,0,1,0,0|2,0,0]=4 354 B7R1.18 O=C(O)C1CCN1 17777 [0,1,0,1,0,0|2,0,0]=4 355 B7R1.18 O=C(O)C1CNC1 07009 [0,1,0,1,0,0|2,0,0]=4 356 B7R1.18 O=C(O)C1COC1 31471 [0,1,0,1,0,0|1,1,0]=4 357 B7R1.18 O=C(O)[C@@H]1CCN1 04462 [0,1,0,1,0,0|2,0,0]=4 358 B7R1.19 NC1(C(=O)O)CC1 07075 [0,1,0,1,0,0|2,0,0]=4