0 B5R0.5 CC(=O)C(=O)O 01522 [0,0,0,0,0,0|1,0,1]=2 1 B5R0.5 CC(=O)C(=O)[O-] 01189 [0,0,0,0,0,0|1,0,2]=3 2 B5R0.5 CC(=O)C(C)O 02002 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.5 CC(=O)N(C)C 02302 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.5 CC(Br)C(=O)O 24474 [0,0,0,0,0,0|1,0,0]=1 5 B5R0.5 CC(C)B(O)O 28500 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.5 CC(N)C(=O)O 00017 [0,0,0,0,0,0|0,0,0]=0 7 B5R0.5 CC(O)C(=O)O 32027 [0,0,0,0,0,0|1,0,0]=1 8 B5R0.5 CC(O)C(=O)[O-] 01614 [0,0,0,0,0,0|1,0,1]=2 9 B5R0.5 CC(O)C(=O)[O-] 26499 [0,0,0,0,0,0|1,0,1]=2 10 B5R0.5 CN(C)C(=N)N 27353 [0,0,0,0,0,0|4,0,0]=4 11 B5R0.5 CN(C)C(N)=O 21201 [0,0,0,0,0,0|3,0,0]=3 12 B5R0.5 C[C@@H](Cl)C(=O)O 09842 [0,0,0,0,0,0|1,0,0]=1 13 B5R0.5 C[C@@H](N)C(=O)O 00016 [0,0,0,0,0,0|0,0,0]=0 14 B5R0.5 C[C@@H](N)C(=O)O 00221 [0,0,0,0,0,0|0,0,0]=0 15 B5R0.5 C[C@@H](N)C(N)=O 03011 [0,0,0,0,0,0|1,0,0]=1 16 B5R0.5 C[C@@H](O)C(=O)O 08023 [0,0,0,0,0,0|1,0,0]=1 17 B5R0.5 C[C@H](Cl)C(=O)O 09905 [0,0,0,0,0,0|1,0,0]=1 18 B5R0.5 C[C@H](N)C(=O)O 00019 [0,0,0,0,0,0|0,0,0]=0 19 B5R0.5 C[C@H](N)C(=O)O 26711 [0,0,0,0,0,0|0,0,0]=0 20 B5R0.5 C[C@H](N)C(=O)O 26712 [0,0,0,0,0,0|0,0,0]=0 21 B5R0.5 C[C@H](N)C(N)=O 03010 [0,0,0,0,0,0|1,0,0]=1 22 B5R0.5 C[C@H](N)C(N)=O 05831 [0,0,0,0,0,0|1,0,0]=1 23 B5R0.5 C[C@H](N)C(N)=O 05832 [0,0,0,0,0,0|1,0,0]=1 24 B5R0.5 C[C@H](O)C(=O)O 21919 [0,0,0,0,0,0|1,0,0]=1 25 B5R0.5 C[C@H](O)C(=O)[O-] 00420 [0,0,0,0,0,0|1,0,1]=2 26 B5R0.5 NC(=O)C(=O)[O-] 00374 [0,0,0,0,0,0|1,0,2]=3 27 B5R0.5 NC(=O)C(N)=O 27158 [0,0,0,0,0,0|2,0,1]=3 28 B5R0.5 NC(=S)C(N)=S 31940 [0,0,0,0,0,0|2,1,1]=4 29 B5R0.5 O=C(Cl)C(=O)Cl 29567 [0,0,0,0,0,0|3,0,1]=4 30 B5R0.5 O=C(O)C(=O)O 00328 [0,0,0,0,0,0|2,0,1]=3 31 B5R0.5 O=C(O)C(=O)O 01241 [0,0,0,0,0,0|2,0,1]=3 32 B5R0.5 O=C(O)C(Cl)Cl 00504 [0,0,0,0,0,0|2,0,0]=2 33 B5R0.5 O=C(O)C(F)F 24475 [0,0,0,0,0,0|2,0,0]=2 34 B5R0.5 O=C([O-])C(=O)[O-] 01252 [0,0,0,0,0,0|2,0,2]=4 35 B5R0.5 O=C([O-])C(=O)[O-] 01267 [0,0,0,0,0,0|2,0,2]=4 36 B5R0.5 O=C([O-])C(=O)[O-] 26493 [0,0,0,0,0,0|2,0,2]=4 37 B4R0.1 C#CC(C)N 18527 [1,0,0,0,0,0|1,0,1]=3 38 B4R0.1 C=C(C)CN 22406 [1,0,0,0,0,0|2,0,0]=3 39 B4R0.1 C=CC(N)=O 00004 [1,0,0,0,0,0|1,0,2]=4 40 B4R0.1 CC(=O)O[Ag] 27325 [1,0,0,0,0,0|3,0,0]=4 41 B4R0.1 CC(=O)O[TlH2] 01944 [1,0,0,0,0,0|3,0,0]=4 42 B4R0.1 CC(C)NN 31308 [1,0,0,0,0,0|3,0,0]=4 43 B4R0.1 CC(C)NO 31263 [1,0,0,0,0,0|2,0,0]=3 44 B4R0.1 CC(O)CO 02837 [1,0,0,0,0,0|1,0,1]=3 45 B4R0.1 CC(O)CO 30099 [1,0,0,0,0,0|1,0,1]=3 46 B4R0.1 CCC(=O)O 01518 [1,0,0,0,0,0|0,0,0]=1 47 B4R0.1 CCC(=O)O 30086 [1,0,0,0,0,0|0,0,0]=1 48 B4R0.1 CCC(=O)[O-] 01519 [1,0,0,0,0,0|0,0,1]=2 49 B4R0.1 CN(C)C=O 00575 [1,0,0,0,0,0|2,0,0]=3 50 B4R0.1 CN(C)C=O 30143 [1,0,0,0,0,0|2,0,0]=3 51 B4R0.1 CNC(C)=O 27186 [1,0,0,0,0,0|2,0,0]=3 52 B4R0.1 COC(C)=N 02332 [1,0,0,0,0,0|3,0,0]=4 53 B4R0.1 CSC(=N)N 29498 [1,0,0,0,0,0|3,0,0]=4 54 B4R0.1 C[C@@H](N)CO 03170 [1,0,0,0,0,0|0,0,1]=2 55 B4R0.1 C[C@@H](O)CN 16633 [1,0,0,0,0,0|1,0,1]=3 56 B4R0.1 C[C@H](N)CO 03169 [1,0,0,0,0,0|0,0,1]=2 57 B4R0.1 C[C@H](O)CN 16632 [1,0,0,0,0,0|1,0,1]=3 58 B4R0.1 C[N+](C)=CCl 30327 [1,0,0,0,0,0|3,0,0]=4 59 B4R0.1 NC(=O)CBr 00841 [1,0,0,0,0,0|2,0,0]=3 60 B4R0.1 NC(=O)CI 02327 [1,0,0,0,0,0|2,0,0]=3 61 B4R0.1 NC(=O)CO 22515 [1,0,0,0,0,0|2,0,0]=3 62 B4R0.1 NC(=O)NO 24533 [1,0,0,0,0,0|2,0,1]=4 63 B4R0.1 NCC(=O)O 00163 [1,0,0,0,0,0|0,0,0]=1 64 B4R0.1 NCC(=O)O 00164 [1,0,0,0,0,0|0,0,0]=1 65 B4R0.1 NCC(=O)O 32005 [1,0,0,0,0,0|0,0,0]=1 66 B4R0.1 NCC(=O)[O-] 21750 [1,0,0,0,0,0|0,0,1]=2 67 B4R0.1 NCC(N)=O 01302 [1,0,0,0,0,0|1,0,0]=2 68 B4R0.1 NCC(N)=O 06066 [1,0,0,0,0,0|1,0,0]=2 69 B4R0.1 NNC(N)=O 21889 [1,0,0,0,0,0|2,0,0]=3 70 B4R0.1 O=C(O)CBr 26843 [1,0,0,0,0,0|1,0,0]=2 71 B4R0.1 O=C(O)CCl 32016 [1,0,0,0,0,0|1,0,0]=2 72 B4R0.1 O=C(O)CS 01637 [1,0,0,0,0,0|1,0,0]=2 73 B4R0.1 O=C([O-])CS 00276 [1,0,0,0,0,0|1,0,1]=3 74 B6R0.3 C=CC(=O)N(C)C 30343 [0,1,0,0,0,0|3,0,0]=4 75 B6R0.3 CC(C)[C@@H](N)CO 05378 [0,1,0,0,0,0|2,0,1]=4 76 B6R0.3 CC(C)[C@H](N)CO 03236 [0,1,0,0,0,0|2,0,1]=4 77 B6R0.3 CC(C)[C@H](N)CO 21447 [0,1,0,0,0,0|2,0,1]=4 78 B6R0.3 CC(CN)C(=O)O 21653 [0,1,0,0,0,0|0,0,0]=1 79 B6R0.3 CCC(=O)C(=O)[O-] 00470 [0,1,0,0,0,0|1,0,2]=4 80 B6R0.3 CCC(O)C(=O)[O-] 21649 [0,1,0,0,0,0|1,0,1]=3 81 B6R0.3 CC[C@@H](N)C(=O)O 00806 [0,1,0,0,0,0|0,0,0]=1 82 B6R0.3 CC[C@H](N)C(=O)O 01432 [0,1,0,0,0,0|0,0,0]=1 83 B6R0.3 CC[C@H](N)C(N)=O 05812 [0,1,0,0,0,0|1,0,0]=2 84 B6R0.3 CC[C@H](N)C(N)=O 11653 [0,1,0,0,0,0|1,0,0]=2 85 B6R0.3 CC[C@H](O)C(=O)O 21126 [0,1,0,0,0,0|1,0,0]=2 86 B6R0.3 CN(C)C(=O)CN 06069 [0,1,0,0,0,0|3,0,0]=4 87 B6R0.3 CN(C)C(=O)CN 14018 [0,1,0,0,0,0|3,0,0]=4 88 B6R0.3 CNC(=O)[C@H](C)N 05833 [0,1,0,0,0,0|1,0,0]=2 89 B6R0.3 CNC(C)C(=O)O 06342 [0,1,0,0,0,0|0,0,0]=1 90 B6R0.3 CN[C@@H](C)C(=O)O 02647 [0,1,0,0,0,0|0,0,0]=1 91 B6R0.3 CN[C@H](C)C(=O)O 04405 [0,1,0,0,0,0|0,0,0]=1 92 B6R0.3 COC(=N)C(C)C 24297 [0,1,0,0,0,0|2,0,0]=3 93 B6R0.3 COC(=O)C(C)N 06029 [0,1,0,0,0,0|0,0,0]=1 94 B6R0.3 COC(=O)[C@@H](C)N 03016 [0,1,0,0,0,0|0,0,0]=1 95 B6R0.3 COC(=O)[C@H](C)N 02890 [0,1,0,0,0,0|0,0,0]=1 96 B6R0.3 COC(C)C(C)O 14429 [0,1,0,0,0,0|2,0,1]=4 97 B6R0.3 CON(C)C(C)=O 31364 [0,1,0,0,0,0|3,0,0]=4 98 B6R0.3 C[C@@H](O)[C@@H](N)CO 05647 [0,1,0,0,0,0|1,0,1]=3 99 B6R0.3 C[C@@H](O)[C@H](N)CO 06286 [0,1,0,0,0,0|1,0,1]=3 100 B6R0.3 C[C@H](O)[C@@H](N)CO 12030 [0,1,0,0,0,0|1,0,1]=3 101 B6R0.3 C[C@H](O)[C@H](N)CO 06282 [0,1,0,0,0,0|1,0,1]=3 102 B6R0.3 NC(=O)[C@@H](N)CO 09121 [0,1,0,0,0,0|1,0,0]=2 103 B6R0.3 NC(CCl)C(=O)O 06231 [0,1,0,0,0,0|0,0,0]=1 104 B6R0.3 NC(CF)C(=O)O 07044 [0,1,0,0,0,0|0,0,0]=1 105 B6R0.3 NC(CO)C(=O)O 00556 [0,1,0,0,0,0|0,0,0]=1 106 B6R0.3 NC(CS)C(=O)O 21500 [0,1,0,0,0,0|0,0,0]=1 107 B6R0.3 NC(CS)C(=O)O 21624 [0,1,0,0,0,0|0,0,0]=1 108 B6R0.3 NC(CS)C(=O)O 21654 [0,1,0,0,0,0|0,0,0]=1 109 B6R0.3 NCC(N)C(=O)O 21559 [0,1,0,0,0,0|0,0,0]=1 110 B6R0.3 NCC(O)C(=O)O 07068 [0,1,0,0,0,0|1,0,0]=2 111 B6R0.3 NC[C@@H](N)C(=O)O 05645 [0,1,0,0,0,0|0,0,0]=1 112 B6R0.3 NC[C@H](N)C(=O)O 01314 [0,1,0,0,0,0|0,0,0]=1 113 B6R0.3 N[C@@H](CCl)C(=O)O 06226 [0,1,0,0,0,0|0,0,0]=1 114 B6R0.3 N[C@@H](CCl)C(=O)O 06227 [0,1,0,0,0,0|0,0,0]=1 115 B6R0.3 N[C@@H](CO)C(=O)O 00279 [0,1,0,0,0,0|0,0,0]=1 116 B6R0.3 N[C@@H](CS)C(=O)O 00085 [0,1,0,0,0,0|0,0,0]=1 117 B6R0.3 N[C@@H](CS)C(=O)O 00087 [0,1,0,0,0,0|0,0,0]=1 118 B6R0.3 N[C@@H](CS)C(=O)O 00437 [0,1,0,0,0,0|0,0,0]=1 119 B6R0.3 N[C@@H](CS)C(=O)O 24758 [0,1,0,0,0,0|0,0,0]=1 120 B6R0.3 N[C@@H](CS)C(=O)O 31108 [0,1,0,0,0,0|0,0,0]=1 121 B6R0.3 N[C@H](CCl)C(=O)O 06229 [0,1,0,0,0,0|0,0,0]=1 122 B6R0.3 N[C@H](CO)C(=O)O 00262 [0,1,0,0,0,0|0,0,0]=1 123 B6R0.3 N[C@H](CS)C(=O)O 00086 [0,1,0,0,0,0|0,0,0]=1 124 B6R0.3 N[C@H](CS)C(=O)O 21754 [0,1,0,0,0,0|0,0,0]=1 125 B6R0.7 CC(C)(C)S(N)=O 31460 [0,1,0,0,0,0|3,0,0]=4 126 B6R0.7 CC(C)(C)[S@@](N)=O 31474 [0,1,0,0,0,0|3,0,0]=4 127 B6R0.7 CC(C)(C)[S@](N)=O 29747 [0,1,0,0,0,0|3,0,0]=4 128 B6R0.7 CC(C)(N)C(=O)O 02864 [0,1,0,0,0,0|0,0,0]=1 129 B6R0.7 CC(C)(O)C(=O)O 14074 [0,1,0,0,0,0|1,0,0]=2 130 B6R0.7 CC(C)S(=O)(=O)[O-] 22910 [0,1,0,0,0,0|2,0,1]=4 131 B6R0.7 NC(=O)C(F)(F)F 00290 [0,1,0,0,0,0|3,0,0]=4 132 B6R0.7 O=C(O)C(Cl)(Cl)Cl 00820 [0,1,0,0,0,0|2,0,0]=3 133 B6R0.7 O=C(O)C(F)(F)F 00289 [0,1,0,0,0,0|2,0,0]=3 134 B6R0.7 O=C(O)C(F)(F)F 02883 [0,1,0,0,0,0|2,0,0]=3 135 B6R1.11 N=C(N)C1CC1 31280 [0,0,0,1,0,0|3,0,0]=4 136 B6R0.2 CC(=O)CC(C)=O 02346 [0,0,0,0,0,1|2,0,1]=4 137 B6R0.2 CC(=O)OC(C)=O 00819 [0,0,0,0,0,1|2,0,1]=4 138 B6R0.2 CC(=O)OC(C)=O 30148 [0,0,0,0,0,1|2,0,1]=4 139 B6R0.2 CC(N)CC(=O)O 21614 [0,0,0,0,0,1|0,0,0]=1 140 B6R0.2 CC(O)CC(=O)[O-] 22037 [0,0,0,0,0,1|1,0,1]=3 141 B6R0.2 C[C@@H](N)CC(=O)O 16636 [0,0,0,0,0,1|0,0,0]=1 142 B6R0.2 C[C@H](N)CC(=O)O 12762 [0,0,0,0,0,1|0,0,0]=1 143 B6R0.2 C[C@H](N)CC(=O)O 21056 [0,0,0,0,0,1|0,0,0]=1 144 B6R0.2 NC(=O)NC(N)=O 22844 [0,0,0,0,0,1|2,0,1]=4 145 B6R0.2 O=C(O)CC(=O)O 02873 [0,0,0,0,0,1|2,0,1]=4 146 B3R0.1 CCON 27342 [2,0,0,0,0,0|2,0,0]=4 147 B3R0.1 NCCBr 14308 [2,0,0,0,0,0|1,0,1]=4 148 B3R0.1 NCCCl 24573 [2,0,0,0,0,0|1,0,1]=4 149 B3R0.1 NCCCl 29860 [2,0,0,0,0,0|1,0,1]=4 150 B3R0.1 NCCO 01169 [2,0,0,0,0,0|0,0,1]=3 151 B3R0.1 NCCO 01731 [2,0,0,0,0,0|0,0,1]=3 152 B3R0.1 NCCO 30090 [2,0,0,0,0,0|0,0,1]=3 153 B3R0.1 NCCS 02839 [2,0,0,0,0,0|0,1,1]=4 154 B3R0.1 NCCS 21200 [2,0,0,0,0,0|0,1,1]=4 155 B3R0.1 OCCO 02069 [2,0,0,0,0,0|1,0,1]=4 156 B3R0.2 C=[N+](C)C 31541 [2,0,0,0,0,0|2,0,0]=4 157 B3R0.2 CC(=N)N 27346 [2,0,0,0,0,0|1,0,1]=4 158 B3R0.2 CC(=O)O 00594 [2,0,0,0,0,0|0,0,0]=2 159 B3R0.2 CC(=O)O 02028 [2,0,0,0,0,0|0,0,0]=2 160 B3R0.2 CC(=O)O 21997 [2,0,0,0,0,0|0,0,0]=2 161 B3R0.2 CC(=O)O 30173 [2,0,0,0,0,0|0,0,0]=2 162 B3R0.2 CC(=O)[O-] 00266 [2,0,0,0,0,0|0,0,1]=3 163 B3R0.2 CC(=O)[O-] 01243 [2,0,0,0,0,0|0,0,1]=3 164 B3R0.2 CC(=O)[O-] 01258 [2,0,0,0,0,0|0,0,1]=3 165 B3R0.2 CC(=O)[O-] 26484 [2,0,0,0,0,0|0,0,1]=3 166 B3R0.2 CC(=O)[O-] 26485 [2,0,0,0,0,0|0,0,1]=3 167 B3R0.2 CC(=O)[O-] 29853 [2,0,0,0,0,0|0,0,1]=3 168 B3R0.2 CC(=O)[O-] 29854 [2,0,0,0,0,0|0,0,1]=3 169 B3R0.2 CC(=O)[O-] 30055 [2,0,0,0,0,0|0,0,1]=3 170 B3R0.2 CC(=O)[O-] 30594 [2,0,0,0,0,0|0,0,1]=3 171 B3R0.2 CC(=O)[O-] 30668 [2,0,0,0,0,0|0,0,1]=3 172 B3R0.2 CC(=O)[O-] 30684 [2,0,0,0,0,0|0,0,1]=3 173 B3R0.2 CC(=O)[O-] 31631 [2,0,0,0,0,0|0,0,1]=3 174 B3R0.2 CC(C)=O 02889 [2,0,0,0,0,0|1,0,0]=3 175 B3R0.2 CC(C)=O 30101 [2,0,0,0,0,0|1,0,0]=3 176 B3R0.2 CC(C)I 00790 [2,0,0,0,0,0|1,0,1]=4 177 B3R0.2 CC(N)=O 06814 [2,0,0,0,0,0|0,0,1]=3 178 B3R0.2 CC(N)=S 02358 [2,0,0,0,0,0|0,1,1]=4 179 B3R0.2 CC(N)=S 30174 [2,0,0,0,0,0|0,1,1]=4 180 B3R0.2 CS(C)=O 00635 [2,0,0,0,0,0|2,0,0]=4 181 B3R0.2 CS(C)=O 30145 [2,0,0,0,0,0|2,0,0]=4 182 B3R0.2 N=C(N)Cl 31258 [2,0,0,0,0,0|2,0,0]=4 183 B3R0.2 N=C(N)N 00152 [2,0,0,0,0,0|2,0,0]=4 184 B3R0.2 N=C(N)N 00522 [2,0,0,0,0,0|2,0,0]=4 185 B3R0.2 N=C(N)N 29913 [2,0,0,0,0,0|2,0,0]=4 186 B3R0.2 N=C(N)N 29914 [2,0,0,0,0,0|2,0,0]=4 187 B3R0.2 N=C(N)N 29918 [2,0,0,0,0,0|2,0,0]=4 188 B3R0.2 N=C(N)N 29919 [2,0,0,0,0,0|2,0,0]=4 189 B3R0.2 NC(N)=O 00309 [2,0,0,0,0,0|1,0,0]=3 190 B3R0.2 NC(N)=O 00561 [2,0,0,0,0,0|1,0,0]=3 191 B3R0.2 NC(N)=O 30137 [2,0,0,0,0,0|1,0,0]=3 192 B3R0.2 NC(N)=O 30142 [2,0,0,0,0,0|1,0,0]=3 193 B3R0.2 NC(N)=S 00284 [2,0,0,0,0,0|1,1,0]=4 194 B3R0.2 NC(N)=S 30059 [2,0,0,0,0,0|1,1,0]=4 195 B3R0.2 O=C(O)O 01206 [2,0,0,0,0,0|1,0,0]=3 196 B3R0.2 O=C(O)O 01682 [2,0,0,0,0,0|1,0,0]=3 197 B3R0.2 O=C(O)O 32014 [2,0,0,0,0,0|1,0,0]=3 198 B3R0.2 O=C([O-])O 00084 [2,0,0,0,0,0|1,0,0]=3 199 B3R0.2 O=C([O-])O 01244 [2,0,0,0,0,0|1,0,0]=3 200 B3R0.2 O=C([O-])O 26477 [2,0,0,0,0,0|1,0,0]=3 201 B3R0.2 O=C([O-])O 29263 [2,0,0,0,0,0|1,0,0]=3 202 B3R0.2 O=C([O-])O 30079 [2,0,0,0,0,0|1,0,0]=3 203 B3R0.2 O=C([O-])O 30129 [2,0,0,0,0,0|1,0,0]=3 204 B3R0.2 O=C([O-])[O-] 01219 [2,0,0,0,0,0|1,0,1]=4 205 B3R0.2 O=C([O-])[O-] 01227 [2,0,0,0,0,0|1,0,1]=4 206 B3R0.2 O=C([O-])[O-] 01246 [2,0,0,0,0,0|1,0,1]=4 207 B3R0.2 O=C([O-])[O-] 01261 [2,0,0,0,0,0|1,0,1]=4 208 B3R0.2 O=C([O-])[O-] 01955 [2,0,0,0,0,0|1,0,1]=4 209 B3R0.2 O=C([O-])[O-] 15134 [2,0,0,0,0,0|1,0,1]=4 210 B3R0.2 O=C([O-])[O-] 22919 [2,0,0,0,0,0|1,0,1]=4 211 B3R0.2 O=C([O-])[O-] 26480 [2,0,0,0,0,0|1,0,1]=4 212 B3R0.2 O=C([O-])[O-] 30109 [2,0,0,0,0,0|1,0,1]=4 213 B3R0.2 O=C([O-])[O-] 30122 [2,0,0,0,0,0|1,0,1]=4 214 B3R0.2 O=C([O-])[O-] 30155 [2,0,0,0,0,0|1,0,1]=4 215 B3R0.2 O=C([O-])[O-] 30159 [2,0,0,0,0,0|1,0,1]=4 216 B3R0.2 O=C([O-])[O-] 30237 [2,0,0,0,0,0|1,0,1]=4 217 B3R0.2 O=C([O-])[O-] 30238 [2,0,0,0,0,0|1,0,1]=4 218 B3R0.2 O=C([O-])[O-] 30239 [2,0,0,0,0,0|1,0,1]=4 219 B3R0.2 O=C([O-])[O-] 30250 [2,0,0,0,0,0|1,0,1]=4 220 B3R0.2 O=C([O-])[O-] 30276 [2,0,0,0,0,0|1,0,1]=4 221 B3R0.2 O=C([O-])[O-] 30286 [2,0,0,0,0,0|1,0,1]=4 222 B3R0.2 O=C([O-])[O-] 30299 [2,0,0,0,0,0|1,0,1]=4 223 B3R0.2 O=C([O-])[O-] 30300 [2,0,0,0,0,0|1,0,1]=4 224 B3R0.2 O=C([O-])[O-] 30574 [2,0,0,0,0,0|1,0,1]=4 225 B3R0.2 O=C([O-])[O-] 30584 [2,0,0,0,0,0|1,0,1]=4 226 B3R0.2 O=C([O-])[O-] 30592 [2,0,0,0,0,0|1,0,1]=4 227 B3R0.2 O=C([O-])[O-] 30608 [2,0,0,0,0,0|1,0,1]=4 228 B3R0.2 O=C([O-])[O-] 30618 [2,0,0,0,0,0|1,0,1]=4 229 B3R0.2 O=C([O-])[O-] 30619 [2,0,0,0,0,0|1,0,1]=4 230 B3R0.2 O=C([O-])[O-] 30620 [2,0,0,0,0,0|1,0,1]=4 231 B3R0.2 O=C([O-])[O-] 30660 [2,0,0,0,0,0|1,0,1]=4 232 B3R0.2 O=C([O-])[O-] 32037 [2,0,0,0,0,0|1,0,1]=4 233 B3R0.2 O=I(=O)O 30208 [2,0,0,0,0,0|2,0,0]=4 234 B3R0.2 O=I(=O)O 32026 [2,0,0,0,0,0|2,0,0]=4 235 B3R0.2 O=P(=O)O 32042 [2,0,0,0,0,0|2,0,0]=4 236 B3R0.2 O=S(O)O 27608 [2,0,0,0,0,0|2,0,0]=4 237 B3R0.2 O=S([O-])O 01644 [2,0,0,0,0,0|2,0,0]=4 238 B3R0.2 O=[N+]([O-])O 00022 [2,0,0,0,0,0|2,0,0]=4 239 B3R0.2 O=[N+]([O-])O 01678 [2,0,0,0,0,0|2,0,0]=4 240 B3R0.2 O=[N+]([O-])O 24617 [2,0,0,0,0,0|2,0,0]=4 241 B3R0.2 O=[N+]([O-])O 30119 [2,0,0,0,0,0|2,0,0]=4 242 B3R0.2 O=[N+]([O-])O 30179 [2,0,0,0,0,0|2,0,0]=4 243 B3R0.2 O=[Se](O)O 02887 [2,0,0,0,0,0|2,0,0]=4 244 B3R0.2 O=[V](=O)O 01434 [2,0,0,0,0,0|2,0,0]=4 245 B3R0.2 O=[V](=O)O 31761 [2,0,0,0,0,0|2,0,0]=4 246 B5R0.1 C#CCC(=O)O 28620 [1,1,0,0,0,0|0,0,1]=3 247 B5R0.1 CC(=O)NCO 02319 [1,1,0,0,0,0|2,0,0]=4 248 B5R0.1 CCOC(C)=O 00757 [1,1,0,0,0,0|1,0,0]=3 249 B5R0.1 CCOC(C)=O 30066 [1,1,0,0,0,0|1,0,0]=3 250 B5R0.1 CCOC(N)=O 27154 [1,1,0,0,0,0|1,0,0]=3 251 B5R0.1 CNCC(=O)O 01319 [1,1,0,0,0,0|0,0,0]=2 252 B5R0.1 CNCC(N)=O 06366 [1,1,0,0,0,0|1,0,0]=3 253 B5R0.1 C\C(N)=C/C#N 28659 [1,1,0,0,0,0|1,0,1]=4 254 B5R0.1 C\C=C\C(=O)O 26844 [1,1,0,0,0,0|0,0,1]=3 255 B5R0.1 N#CCC(=O)O 14385 [1,1,0,0,0,0|0,0,1]=3 256 B5R0.1 N#CCC(N)=O 27159 [1,1,0,0,0,0|1,0,1]=4 257 B5R0.1 NCCC(=O)O 00324 [1,1,0,0,0,0|0,0,0]=2 258 B5R0.1 NCCC(N)=O 04406 [1,1,0,0,0,0|1,0,0]=3 259 B5R0.1 O=C(O)CCBr 24459 [1,1,0,0,0,0|0,0,0]=2 260 B5R0.1 O=C(O)\C=C/Br 16527 [1,1,0,0,0,0|0,0,2]=4 261 B5R0.1 O=C(O)\C=C/I 16560 [1,1,0,0,0,0|0,0,2]=4 262 B5R0.3 CNC(=O)CN 03070 [1,1,0,0,0,0|1,0,0]=3 263 B5R0.3 CNC(=O)NC 02542 [1,1,0,0,0,0|2,0,0]=4 264 B5R0.3 COC(=O)CBr 14023 [1,1,0,0,0,0|1,0,0]=3 265 B5R0.3 COC(=O)CN 03074 [1,1,0,0,0,0|0,0,0]=2 266 B5R0.3 NC(CO)CO 31958 [1,1,0,0,0,0|0,0,1]=3 267 B5R0.3 NCC(O)CO 31959 [1,1,0,0,0,0|0,0,2]=4 268 B5R0.3 O=C(O[Ag])O[Ag] 26884 [1,1,0,0,0,0|2,0,0]=4 269 B5R0.3 O=C(O[Ag])O[Ag] 29515 [1,1,0,0,0,0|2,0,0]=4 270 B5R0.3 O=CC(O)CO 20937 [1,1,0,0,0,0|1,0,0]=3 271 B5R0.3 O=C[C@H](O)CO 21212 [1,1,0,0,0,0|1,0,0]=3 272 B5R0.3 OCC(O)CO 00599 [1,1,0,0,0,0|1,0,1]=4 273 B5R0.3 OCC(O)CO 30144 [1,1,0,0,0,0|1,0,1]=4 274 B5R0.3 OCC(O)CS 00691 [1,1,0,0,0,0|1,0,1]=4 275 B5R0.4 CC(C)(C)NO 31262 [1,1,0,0,0,0|2,0,0]=4 276 B5R0.4 CC(C)(N)CO 00681 [1,1,0,0,0,0|0,0,1]=3 277 B5R0.4 CC(C)(N)CO 01156 [1,1,0,0,0,0|0,0,1]=3 278 B5R0.4 NCS(=O)(=O)O 01967 [1,1,0,0,0,0|1,0,0]=3 279 B7R0.2 CC(C)OC(=O)CN 12060 [0,1,0,0,0,1|2,0,0]=4 280 B7R0.2 COC(=O)\C=C(/C)N 27821 [0,1,0,0,0,1|0,0,1]=3 281 B7R0.2 NCC(O)CC(=O)O 12034 [0,1,0,0,0,1|1,0,0]=3 282 B7R0.2 N[C@@H](CO)CC(=O)O 12753 [0,1,0,0,0,1|0,0,0]=2 283 B7R0.2 N[C@H](CO)CC(=O)O 15222 [0,1,0,0,0,1|0,0,0]=2 284 B7R0.9 CC(=O)OC(C)(C)C 06819 [0,1,0,0,0,1|2,0,0]=4 285 B7R0.9 CC(C)(C)OC(N)=O 31379 [0,1,0,0,0,1|2,0,0]=4 286 B7R0.9 C[N+](C)(C)CC(=O)O 29816 [0,1,0,0,0,1|2,0,0]=4 287 B7R0.16 CC(C)C(N)C(=O)O 00627 [0,1,0,0,0,1|1,0,0]=3 288 B7R0.16 CC(C)[C@@H](N)C(=O)O 00316 [0,1,0,0,0,1|1,0,0]=3 289 B7R0.16 CC(C)[C@@H](N)C(N)=O 04459 [0,1,0,0,0,1|2,0,0]=4 290 B7R0.16 CC(C)[C@@H](O)C(=O)O 05646 [0,1,0,0,0,1|1,0,0]=3 291 B7R0.16 CC(C)[C@H](N)C(=O)O 00317 [0,1,0,0,0,1|1,0,0]=3 292 B7R0.16 CC(C)[C@H](N)C(N)=O 03166 [0,1,0,0,0,1|2,0,0]=4 293 B7R0.16 CC(C)[C@H](N)C(N)=O 06265 [0,1,0,0,0,1|2,0,0]=4 294 B7R0.16 CC(C)[C@H](O)C(=O)O 06278 [0,1,0,0,0,1|1,0,0]=3 295 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 05936 [0,1,0,0,0,1|1,0,0]=3 296 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 06032 [0,1,0,0,0,1|1,0,0]=3 297 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O 00282 [0,1,0,0,0,1|1,0,0]=3 298 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O 03143 [0,1,0,0,0,1|2,0,0]=4 299 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 00368 [0,1,0,0,0,1|1,0,0]=3 300 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 00724 [0,1,0,0,0,1|1,0,0]=3 301 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 05846 [0,1,0,0,0,1|1,0,0]=3 302 B7R0.5 C#CCC(N)C(=O)O 07081 [0,2,0,0,0,0|0,0,0]=2 303 B7R0.5 C#CCC(N)C(=O)O 32929 [0,2,0,0,0,0|0,0,0]=2 304 B7R0.5 C#CC[C@@H](N)C(=O)O 05998 [0,2,0,0,0,0|0,0,0]=2 305 B7R0.5 C#CC[C@H](N)C(=O)O 02726 [0,2,0,0,0,0|0,0,0]=2 306 B7R0.5 C#CC[C@H](N)C(=O)O 14298 [0,2,0,0,0,0|0,0,0]=2 307 B7R0.5 C=CCC(N)C(=O)O 14328 [0,2,0,0,0,0|0,0,0]=2 308 B7R0.5 C=CC[C@@H](N)C(=O)O 07440 [0,2,0,0,0,0|0,0,0]=2 309 B7R0.5 C=CC[C@H](N)C(=O)O 07441 [0,2,0,0,0,0|0,0,0]=2 310 B7R0.5 CCCC(N)C(=O)O 06818 [0,2,0,0,0,0|0,0,0]=2 311 B7R0.5 CCC[C@@H](N)C(=O)O 03406 [0,2,0,0,0,0|0,0,0]=2 312 B7R0.5 CCC[C@H](N)C(=O)O 02041 [0,2,0,0,0,0|0,0,0]=2 313 B7R0.5 CCC[C@H](N)C(N)=O 06143 [0,2,0,0,0,0|1,0,0]=3 314 B7R0.5 CCOC(=O)C(C)=O 21912 [0,2,0,0,0,0|1,0,1]=4 315 B7R0.5 CCOC(=O)C(C)N 06028 [0,2,0,0,0,0|0,0,0]=2 316 B7R0.5 CCOC(=O)C(C)O 27780 [0,2,0,0,0,0|1,0,0]=3 317 B7R0.5 CCOC(=O)C(F)Br 24578 [0,2,0,0,0,0|2,0,0]=4 318 B7R0.5 CCOC(=O)C(F)F 27362 [0,2,0,0,0,0|2,0,0]=4 319 B7R0.5 CCOC(=O)[C@@H](C)N 12380 [0,2,0,0,0,0|0,0,0]=2 320 B7R0.5 CCOC(=O)[C@H](C)N 03015 [0,2,0,0,0,0|0,0,0]=2 321 B7R0.5 C[C@H](NC=O)C(=O)O 04404 [0,2,0,0,0,0|0,0,0]=2 322 B7R0.5 N#CC[C@H](N)C(=O)O 03323 [0,2,0,0,0,0|0,0,0]=2 323 B7R0.5 NC(CCO)C(=O)O 01898 [0,2,0,0,0,0|0,0,0]=2 324 B7R0.5 NCCC(N)C(=O)O 21652 [0,2,0,0,0,0|0,0,0]=2 325 B7R0.5 NCCC(O)C(=O)O 23190 [0,2,0,0,0,0|1,0,0]=3 326 B7R0.5 NCC[C@@H](N)C(=O)O 05122 [0,2,0,0,0,0|0,0,0]=2 327 B7R0.5 NCC[C@H](N)C(=O)O 05121 [0,2,0,0,0,0|0,0,0]=2 328 B7R0.5 NCC[C@H](N)C(=O)O 14253 [0,2,0,0,0,0|0,0,0]=2 329 B7R0.5 NCC[C@H](O)C(=O)O 30407 [0,2,0,0,0,0|1,0,0]=3 330 B7R0.5 N[C@@H](CCO)C(=O)O 02051 [0,2,0,0,0,0|0,0,0]=2 331 B7R0.5 N[C@@H](CCS)C(=O)O 21338 [0,2,0,0,0,0|0,0,0]=2 332 B7R0.5 N[C@H](CCO)C(=O)O 04449 [0,2,0,0,0,0|0,0,0]=2 333 B7R0.10 CN[C@@H](C)C(=O)OC 16403 [0,2,0,0,0,0|0,0,0]=2 334 B7R0.10 COC(=O)C(N)CO 01960 [0,2,0,0,0,0|0,0,0]=2 335 B7R0.10 COC(=O)[C@@H](N)CCl 06228 [0,2,0,0,0,0|0,0,0]=2 336 B7R0.10 COC(=O)[C@@H](N)CO 00261 [0,2,0,0,0,0|0,0,0]=2 337 B7R0.10 COC(=O)[C@@H](N)CS 12007 [0,2,0,0,0,0|0,0,0]=2 338 B7R0.10 COC(=O)[C@H](N)CO 03136 [0,2,0,0,0,0|0,0,0]=2 339 B7R0.10 N[C@@H](CCl)C(=O)NO 06225 [0,2,0,0,0,0|0,0,0]=2 340 B7R0.10 O=C[C@H](O)[C@H](O)CO 21235 [0,2,0,0,0,0|1,0,1]=4 341 B7R0.13 CNC(C)(C)C(=O)O 06334 [0,2,0,0,0,0|0,0,0]=2 342 B7R0.13 C[C@@](N)(CO)C(=O)O 31992 [0,2,0,0,0,0|0,0,0]=2 343 B7R0.13 C[C@](N)(CO)C(=O)O 31991 [0,2,0,0,0,0|0,0,0]=2 344 B7R0.14 COC(=O)C(C)(C)N 14869 [0,2,0,0,0,0|0,0,0]=2 345 B7R0.14 COC(=O)C(C)(C)O 22014 [0,2,0,0,0,0|1,0,0]=3 346 B7R0.15 CN[C@@H](CO)C(=O)O 06357 [0,2,0,0,0,0|0,0,0]=2 347 B5R1.2 IC1COC1 31868 [1,0,0,1,0,0|1,0,1]=4 348 B5R1.2 NC1COC1 31466 [1,0,0,1,0,0|0,0,1]=3 349 B5R1.2 O=C1COC1 31468 [1,0,0,1,0,0|2,0,0]=4 350 B5R1.2 OC1COC1 31486 [1,0,0,1,0,0|1,0,1]=4 351 B5R1.3 OC[C@@H]1CO1 29803 [1,0,0,1,0,0|1,0,1]=4 352 B7R1.20 O=C(O)CC1CC1 17070 [0,0,0,1,0,1|1,0,0]=3 353 B7R1.4 CC1OCCC1=O 29783 [0,1,0,1,0,0|2,0,0]=4 354 B7R1.4 NC1CONC1=O 05653 [0,1,0,1,0,0|0,0,0]=2 355 B7R1.4 N[C@@H]1CONC1=O 00618 [0,1,0,1,0,0|0,0,0]=2 356 B7R1.4 N[C@@H]1CONC1=O 02886 [0,1,0,1,0,0|0,0,0]=2 357 B7R1.4 N[C@H]1CONC1=O 06284 [0,1,0,1,0,0|0,0,0]=2 358 B7R1.18 NC(=O)C1CCN1 19289 [0,1,0,1,0,0|1,0,0]=3 359 B7R1.18 O=C(O)C1CCN1 17777 [0,1,0,1,0,0|0,0,0]=2 360 B7R1.18 O=C(O)C1CNC1 07009 [0,1,0,1,0,0|0,0,0]=2 361 B7R1.18 O=C(O)C1COC1 31471 [0,1,0,1,0,0|1,0,0]=3 362 B7R1.18 O=C(O)[C@@H]1CCN1 04462 [0,1,0,1,0,0|0,0,0]=2 363 B7R1.19 NC1(C(=O)O)CC1 07075 [0,1,0,1,0,0|0,0,0]=2 364 B7R1.22 [C@@H]1(C(=O)OC)CO1 16521 [0,1,0,1,0,0|1,0,0]=3 365 B7R0.6 CC(=O)NCC(=O)O 02611 [0,0,0,0,0,2|1,0,1]=4