0 B5R0.3 C#C[C@@H](O)CC 75224 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.3 C=CC(=O)NC AB9590 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.3 C=CC(O)C=C A10932 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.3 C=C[C@@H](Cl)CCl D89774 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.3 C=C[C@@H](O)CC F15421 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.3 C=C[C@@H](O)CO D79949 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.3 CC(CBr)CBr 90917 [0,0,0,0,0,0|2,0,1]=3 7 B5R0.3 CC(CN)CN T72131 [0,0,0,0,0,0|2,0,1]=3 8 B5R0.3 CC(CO)CO D71170 [0,0,0,0,0,0|1,0,2]=3 9 B5R0.3 CCC(=N)NO 22901 [0,0,0,0,0,0|2,0,2]=4 10 B5R0.3 CCC(=O)CBr F10475 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.3 CCC(=O)CO C75383 [0,0,0,0,0,0|1,0,3]=4 12 B5R0.3 CCC(=O)NC D91338 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.3 CCC(=O)NN 20641 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.3 CCC(Br)CC H11324 [0,0,0,0,0,0|2,0,1]=3 15 B5R0.3 CCC(N)CC S12161 [0,0,0,0,0,0|2,0,1]=3 16 B5R0.3 CCN(C)CC D97580 [0,0,0,0,0,0|2,0,1]=3 17 B5R0.3 CCS(=O)CC D81870 [0,0,0,0,0,0|3,0,1]=4 18 B5R0.3 CC[C@H](Br)CBr D89608 [0,0,0,0,0,0|2,0,1]=3 19 B5R0.3 CC[C@H](C)CBr A10884 [0,0,0,0,0,0|1,0,1]=2 20 B5R0.3 CC[C@H](C)CCl D89411 [0,0,0,0,0,0|1,0,1]=2 21 B5R0.3 CC[C@H](C)CI D80608 [0,0,0,0,0,0|1,0,1]=2 22 B5R0.3 CC[C@H](C)CN F16114 [0,0,0,0,0,0|1,0,1]=2 23 B5R0.3 CC[C@H](C)CO 88664 [0,0,0,0,0,0|0,0,2]=2 24 B5R0.3 CC[C@H](C)CS D91431 [0,0,0,0,0,0|0,1,1]=2 25 B5R0.3 CC[C@H](C)NC D95752 [0,0,0,0,0,0|2,0,0]=2 26 B5R0.3 CC[C@H](C)NN 72197 [0,0,0,0,0,0|2,0,0]=2 27 B5R0.3 CC[C@H](N)CO 23160 [0,0,0,0,0,0|1,0,2]=3 28 B5R0.3 CC[C@H](N)CO D87517 [0,0,0,0,0,0|1,0,2]=3 29 B5R0.3 CC[C@H](N)CO F14569 [0,0,0,0,0,0|1,0,2]=3 30 B5R0.3 CC[C@H](O)CN D97409 [0,0,0,0,0,0|2,0,1]=3 31 B5R0.3 CC[C@H](O)CO C10640 [0,0,0,0,0,0|1,0,2]=3 32 B5R0.3 CC[C@H](O)CO O10222 [0,0,0,0,0,0|1,0,2]=3 33 B5R0.3 CN[C@@H](C)C#N 31879 [0,0,0,0,0,0|2,0,1]=3 34 B5R0.3 CON(C)C=O F11046 [0,0,0,0,0,0|2,0,0]=2 35 B5R0.3 CO[C@@H](C)CN 91004 [0,0,0,0,0,0|2,0,1]=3 36 B5R0.3 CO[C@@H](C)CO 29137 [0,0,0,0,0,0|1,0,2]=3 37 B5R0.3 CO[C@@H](C)CO 35966 [0,0,0,0,0,0|1,0,2]=3 38 B5R0.3 CS\C(C)=N\O A11022 [0,0,0,0,0,0|2,0,2]=4 39 B5R0.3 C[C@@H](CN)CO 78445 [0,0,0,0,0,0|1,0,2]=3 40 B5R0.3 C[C@@H](CN)CO AB10326 [0,0,0,0,0,0|1,0,2]=3 41 B5R0.3 ClCC(Cl)CCl D97722 [0,0,0,0,0,0|3,0,1]=4 42 B5R0.3 NC(CO)CO F10927 [0,0,0,0,0,0|2,0,2]=4 43 B5R0.3 NCC(O)CN O10345 [0,0,0,0,0,0|3,0,1]=4 44 B5R0.3 NC[C@H](O)CCl 91258 [0,0,0,0,0,0|3,0,1]=4 45 B5R0.3 NC[C@H](O)CCl F14970 [0,0,0,0,0,0|3,0,1]=4 46 B5R0.3 NC[C@H](O)CO 52095 [0,0,0,0,0,0|2,0,2]=4 47 B5R0.3 NC[C@H](O)CO CL4509 [0,0,0,0,0,0|2,0,2]=4 48 B5R0.3 NC[C@H](O)CO H10491 [0,0,0,0,0,0|2,0,2]=4 49 B5R0.3 O=CC(Br)C=O 23170 [0,0,0,0,0,0|2,0,1]=3 50 B5R0.3 O=CC(Cl)C=O A11058 [0,0,0,0,0,0|2,0,1]=3 51 B5R0.3 OC(CBr)CBr 90914 [0,0,0,0,0,0|3,0,1]=4 52 B5R0.3 OCC(O)CO C13300 [0,0,0,0,0,0|2,0,2]=4 53 B5R0.3 OCC(O)CO D92249 [0,0,0,0,0,0|2,0,2]=4 54 B5R0.3 OC[C@H](Cl)CCl D89647 [0,0,0,0,0,0|2,0,2]=4 55 B5R0.3 OC[C@H](O)CBr D84178 [0,0,0,0,0,0|2,0,2]=4 56 B5R0.3 OC[C@H](O)CCl 28070 [0,0,0,0,0,0|2,0,2]=4 57 B5R0.3 OC[C@H](O)CCl 28077 [0,0,0,0,0,0|2,0,2]=4 58 B5R0.3 OC[C@H](O)CS D92320 [0,0,0,0,0,0|2,0,2]=4 59 B5R0.3 OC[C@H](S)CS D89691 [0,0,0,0,0,0|2,0,2]=4 60 B5R0.3 O[C@@H](CCl)CI D79037 [0,0,0,0,0,0|3,0,1]=4 61 B5R0.3 O[C@@H](CCl)CI D79038 [0,0,0,0,0,0|3,0,1]=4 62 B4R0.1 C#CC(C)=O F52495 [1,0,0,0,0,0|0,0,3]=4 63 B4R0.1 C#CC(C)C 22832 [1,0,0,0,0,0|1,0,1]=3 64 B4R0.1 C#C[C@H](C)N P17981 [1,0,0,0,0,0|1,0,2]=4 65 B4R0.1 C#C[C@H](C)O 55689 [1,0,0,0,0,0|0,0,3]=4 66 B4R0.1 C#C[C@H](C)O F17654 [1,0,0,0,0,0|0,0,3]=4 67 B4R0.1 C=C(Br)CBr F15445 [1,0,0,0,0,0|2,0,1]=4 68 B4R0.1 C=C(Br)CO D84296 [1,0,0,0,0,0|2,0,1]=4 69 B4R0.1 C=C(C)C=O H10713 [1,0,0,0,0,0|0,0,2]=3 70 B4R0.1 C=C(C)CBr 29319 [1,0,0,0,0,0|1,0,1]=3 71 B4R0.1 C=C(C)CN 29496 [1,0,0,0,0,0|1,0,1]=3 72 B4R0.1 C=C(C)CO H10780 [1,0,0,0,0,0|1,0,1]=3 73 B4R0.1 C=C(Cl)CCl D97733 [1,0,0,0,0,0|2,0,1]=4 74 B4R0.1 C=C[C@H](C)O W13854 [1,0,0,0,0,0|2,0,0]=3 75 B4R0.1 C=NN(C)C T72047 [1,0,0,0,0,0|3,0,0]=4 76 B4R0.1 CC(=O)CBr 76485 [1,0,0,0,0,0|1,0,1]=3 77 B4R0.1 CC(=O)CN 24448 [1,0,0,0,0,0|1,0,1]=3 78 B4R0.1 CC(=O)NBr 70825 [1,0,0,0,0,0|2,0,1]=4 79 B4R0.1 CC(=O)NN AB6005 [1,0,0,0,0,0|2,0,1]=4 80 B4R0.1 CC(=O)NO 78370 [1,0,0,0,0,0|2,0,1]=4 81 B4R0.1 CC(C)=CBr 29237 [1,0,0,0,0,0|1,0,1]=3 82 B4R0.1 CC(C)=NO D70154 [1,0,0,0,0,0|1,0,2]=4 83 B4R0.1 CC(C)CN D70621 [1,0,0,0,0,0|1,0,1]=3 84 B4R0.1 CC(C)NN 35766 [1,0,0,0,0,0|2,0,0]=3 85 B4R0.1 CC(C)NN C10400 [1,0,0,0,0,0|2,0,0]=3 86 B4R0.1 CC(C)NO 77595 [1,0,0,0,0,0|1,0,1]=3 87 B4R0.1 CC(C)ON 77602 [1,0,0,0,0,0|2,0,0]=3 88 B4R0.1 CCB(O)O 33051 [1,0,0,0,0,0|2,0,1]=4 89 B4R0.1 CCC(=N)N 65202 [1,0,0,0,0,0|2,0,1]=4 90 B4R0.1 CCC(N)=O O12053 [1,0,0,0,0,0|1,0,1]=3 91 B4R0.1 CCC(N)=S AT14776 [1,0,0,0,0,0|1,1,1]=4 92 B4R0.1 CC[C@H](C)O 70716 [1,0,0,0,0,0|0,0,1]=2 93 B4R0.1 CC[C@H](C)O 70832 [1,0,0,0,0,0|0,0,1]=2 94 B4R0.1 CC[S@](=O)[O-] F16489 [1,0,0,0,0,0|2,0,0]=3 95 B4R0.1 CN(C)C=S 70822 [1,0,0,0,0,0|1,1,0]=3 96 B4R0.1 CN(C)N=O AT21751 [1,0,0,0,0,0|2,0,0]=3 97 B4R0.1 CNC(=O)Cl D81983 [1,0,0,0,0,0|2,0,1]=4 98 B4R0.1 CNC(C)C 39417 [1,0,0,0,0,0|1,0,1]=3 99 B4R0.1 CNC(N)=O AC8061 [1,0,0,0,0,0|2,0,1]=4 100 B4R0.1 CNN(C)C 66800 [1,0,0,0,0,0|2,0,1]=4 101 B4R0.1 COC(Cl)Cl D87753 [1,0,0,0,0,0|3,0,0]=4 102 B4R0.1 COC(N)=O D86342 [1,0,0,0,0,0|2,0,1]=4 103 B4R0.1 CSC(C)=O D82067 [1,0,0,0,0,0|1,0,1]=3 104 B4R0.1 C[C@H](Br)C#N S12043 [1,0,0,0,0,0|2,0,1]=4 105 B4R0.1 C[C@H](Cl)CO H11590 [1,0,0,0,0,0|2,0,0]=3 106 B4R0.1 C[C@H](Cl)CO O10168 [1,0,0,0,0,0|2,0,0]=3 107 B4R0.1 C[C@H](N)CN 35106 [1,0,0,0,0,0|2,0,0]=3 108 B4R0.1 C[C@H](N)CN P20461 [1,0,0,0,0,0|2,0,0]=3 109 B4R0.1 C[C@H](N)CO 28476 [1,0,0,0,0,0|2,0,0]=3 110 B4R0.1 C[C@H](N)CO 29970 [1,0,0,0,0,0|2,0,0]=3 111 B4R0.1 C[C@H](N)CO 29971 [1,0,0,0,0,0|2,0,0]=3 112 B4R0.1 C[C@H](O)CCl C10666 [1,0,0,0,0,0|1,0,1]=3 113 B4R0.1 C[C@H](O)CCl D87799 [1,0,0,0,0,0|1,0,1]=3 114 B4R0.1 C[C@H](O)CCl H11611 [1,0,0,0,0,0|1,0,1]=3 115 B4R0.1 C[C@H](O)CN 86259 [1,0,0,0,0,0|1,0,1]=3 116 B4R0.1 C[C@H](O)CN 86301 [1,0,0,0,0,0|1,0,1]=3 117 B4R0.1 C[C@H](O)CN A10592 [1,0,0,0,0,0|1,0,1]=3 118 B4R0.1 C[C@H](O)CO A11633 [1,0,0,0,0,0|1,0,1]=3 119 B4R0.1 C[C@H](O)CO A11634 [1,0,0,0,0,0|1,0,1]=3 120 B4R0.1 C[N+](C)=CCl D89427 [1,0,0,0,0,0|2,0,0]=3 121 B4R0.1 FC(F)CI 30620 [1,0,0,0,0,0|3,0,0]=4 122 B4R0.1 NC(=O)CBr 35276 [1,0,0,0,0,0|2,0,1]=4 123 B4R0.1 NC(=O)CI 25452 [1,0,0,0,0,0|2,0,1]=4 124 B4R0.1 NC(=O)CO D77798 [1,0,0,0,0,0|2,0,1]=4 125 B4R0.1 NCC(=O)O D70890 [1,0,0,0,0,0|2,0,1]=4 126 B4R0.1 NCC(=O)O F21278 [1,0,0,0,0,0|2,0,1]=4 127 B4R0.1 NCC(=O)[O-] D70403 [1,0,0,0,0,0|2,0,1]=4 128 B4R0.1 NCC(=O)[O-] D77927 [1,0,0,0,0,0|2,0,1]=4 129 B4R0.1 NCC(=O)[O-] D84274 [1,0,0,0,0,0|2,0,1]=4 130 B4R0.1 NCC(=O)[O-] D95398 [1,0,0,0,0,0|2,0,1]=4 131 B4R0.1 NCC(F)F O10557 [1,0,0,0,0,0|3,0,0]=4 132 B4R0.1 NCC(N)=O 20652 [1,0,0,0,0,0|2,0,1]=4 133 B4R0.1 NCC(N)=O 58529 [1,0,0,0,0,0|2,0,1]=4 134 B4R0.1 O=C(Cl)CBr D87897 [1,0,0,0,0,0|2,0,1]=4 135 B4R0.1 O=C(O)CO D78078 [1,0,0,0,0,0|2,0,1]=4 136 B4R0.1 O=CC(=O)O D70821 [1,0,0,0,0,0|2,0,1]=4 137 B4R0.1 O=CC(=O)O F14188 [1,0,0,0,0,0|2,0,1]=4 138 B4R0.1 O=[N+]([O-])CBr 76484 [1,0,0,0,0,0|3,0,0]=4 139 B4R0.1 OCC(F)F FD2062 [1,0,0,0,0,0|3,0,0]=4 140 B4R0.2 C#CCCBr F11435 [1,0,0,0,0,0|2,0,1]=4 141 B4R0.2 C#CCCO 24606 [1,0,0,0,0,0|2,0,1]=4 142 B4R0.2 C#CCNC 76738 [1,0,0,0,0,0|2,0,1]=4 143 B4R0.2 C#CCOC AT19953 [1,0,0,0,0,0|2,0,1]=4 144 B4R0.2 C=CCCBr D78125 [1,0,0,0,0,0|2,0,0]=3 145 B4R0.2 C=CCCC FD10489 [1,0,0,0,0,0|1,0,0]=2 146 B4R0.2 C=CCCCl 43989 [1,0,0,0,0,0|2,0,0]=3 147 B4R0.2 C=CCCN 68196 [1,0,0,0,0,0|2,0,0]=3 148 B4R0.2 C=CCCO P16638 [1,0,0,0,0,0|2,0,0]=3 149 B4R0.2 C=CCNC F21270 [1,0,0,0,0,0|2,0,0]=3 150 B4R0.2 C=CCNN 72911 [1,0,0,0,0,0|3,0,0]=4 151 B4R0.2 C=CCOC D88491 [1,0,0,0,0,0|2,0,0]=3 152 B4R0.2 C=CCON 77603 [1,0,0,0,0,0|3,0,0]=4 153 B4R0.2 C=CCSC D88380 [1,0,0,0,0,0|2,0,0]=3 154 B4R0.2 C=COCC P19610 [1,0,0,0,0,0|2,0,0]=3 155 B4R0.2 CCCNC A10770 [1,0,0,0,0,0|2,0,0]=3 156 B4R0.2 CCCNN C10870 [1,0,0,0,0,0|2,0,0]=3 157 B4R0.2 CCN=C=S D94745 [1,0,0,0,0,0|1,1,1]=4 158 B4R0.2 CCNC=O F19558 [1,0,0,0,0,0|1,0,0]=2 159 B4R0.2 CCNCC D78025 [1,0,0,0,0,0|2,0,1]=4 160 B4R0.2 CCNCC D89842 [1,0,0,0,0,0|2,0,1]=4 161 B4R0.2 CCNCC D90318 [1,0,0,0,0,0|2,0,1]=4 162 B4R0.2 CCNOC D80678 [1,0,0,0,0,0|3,0,0]=4 163 B4R0.2 CCOCCl D89215 [1,0,0,0,0,0|2,0,1]=4 164 B4R0.2 CNCC#N 36732 [1,0,0,0,0,0|2,0,1]=4 165 B4R0.2 CNCCBr F13405 [1,0,0,0,0,0|2,0,1]=4 166 B4R0.2 CNCCCl 71064 [1,0,0,0,0,0|2,0,1]=4 167 B4R0.2 CNCCN D76853 [1,0,0,0,0,0|2,0,1]=4 168 B4R0.2 CNCCN SC1801 [1,0,0,0,0,0|2,0,1]=4 169 B4R0.2 COCC#N 35354 [1,0,0,0,0,0|2,0,1]=4 170 B4R0.2 COCCBr P19803 [1,0,0,0,0,0|2,0,1]=4 171 B4R0.2 COCCN F14847 [1,0,0,0,0,0|2,0,1]=4 172 B4R0.2 CSCC#N D91408 [1,0,0,0,0,0|2,0,1]=4 173 B4R0.2 CSCCBr 79497 [1,0,0,0,0,0|2,0,1]=4 174 B4R0.2 CSCCO 28828 [1,0,0,0,0,0|1,0,2]=4 175 B4R0.2 CSCSC D88765 [1,0,0,0,0,0|3,0,0]=4 176 B4R0.2 C\C=C/CC D91891 [1,0,0,0,0,0|1,0,1]=3 177 B4R0.2 C\C=C\OC 28751 [1,0,0,0,0,0|2,0,1]=4 178 B4R0.2 ClCCCI AC1314 [1,0,0,0,0,0|2,0,1]=4 179 B4R0.2 Cl\C=C\CCl A11332 [1,0,0,0,0,0|2,0,1]=4 180 B4R0.2 FCCCI S11237 [1,0,0,0,0,0|2,0,1]=4 181 B4R0.2 ICCCI A10836 [1,0,0,0,0,0|2,0,1]=4 182 B4R0.2 N#CCCBr 13138 [1,0,0,0,0,0|2,0,1]=4 183 B4R0.2 N#CCCN D77355 [1,0,0,0,0,0|2,0,1]=4 184 B4R0.2 N#CCCO D77638 [1,0,0,0,0,0|2,0,1]=4 185 B4R0.2 N#CCCS A10937 [1,0,0,0,0,0|2,0,1]=4 186 B4R0.2 NCCCBr AC7868 [1,0,0,0,0,0|2,0,1]=4 187 B4R0.2 NCCCCl D70608 [1,0,0,0,0,0|2,0,1]=4 188 B4R0.2 NCCCO D77871 [1,0,0,0,0,0|1,0,2]=4 189 B4R0.2 NCCON SC1781 [1,0,0,0,0,0|3,0,0]=4 190 B4R0.2 NNCCO D77684 [1,0,0,0,0,0|3,0,0]=4 191 B4R0.2 NOCCO 32348 [1,0,0,0,0,0|3,0,0]=4 192 B4R0.2 O=C[N-]C=O 78203 [1,0,0,0,0,0|2,0,1]=4 193 B4R0.2 OCCCBr 36754 [1,0,0,0,0,0|1,0,2]=4 194 B4R0.2 OCCCF 61100 [1,0,0,0,0,0|1,0,2]=4 195 B4R0.2 OCCCI 75858 [1,0,0,0,0,0|1,0,2]=4 196 B4R0.2 SCCCS F20376 [1,0,0,0,0,0|1,1,1]=4 197 B6R0.1 C=CC(=O)NCC AB9195 [0,1,0,0,0,0|2,0,1]=4 198 B6R0.1 C=C[C@@H](O)CCC D90922 [0,1,0,0,0,0|2,0,0]=3 199 B6R0.1 CCC[C@@H](Cl)CC D76318 [0,1,0,0,0,0|2,0,1]=4 200 B6R0.1 CCC[C@H](C)CCl D89415 [0,1,0,0,0,0|1,0,1]=3 201 B6R0.1 CCC[C@H](N)CO A10468 [0,1,0,0,0,0|1,0,2]=4 202 B6R0.1 CCC[C@H](O)CO 73676 [0,1,0,0,0,0|1,0,2]=4 203 B6R0.1 CCO[C@@H](C)CC D88933 [0,1,0,0,0,0|1,0,1]=3 204 B6R0.1 CCO\C(C)=N\O 23036 [0,1,0,0,0,0|1,0,2]=4 205 B6R0.1 CCO\C(C)=N\O H10740 [0,1,0,0,0,0|1,0,2]=4 206 B6R0.1 CN(C=O)CCO AC2477 [0,1,0,0,0,0|1,0,0]=2 207 B6R0.1 CNC[C@H](O)CO CL4501 [0,1,0,0,0,0|1,0,2]=4 208 B6R0.1 COC[C@@H](O)CO H10736 [0,1,0,0,0,0|1,0,2]=4 209 B6R0.1 COC[C@H](O)CCl D84795 [0,1,0,0,0,0|2,0,1]=4 210 B6R0.1 CO[C@@H](C)CCO D77758 [0,1,0,0,0,0|2,0,0]=3 211 B6R0.1 CS[C@@H](C)CC=O D91557 [0,1,0,0,0,0|1,0,0]=2 212 B6R0.1 C[C@H](CO)CCN 78036 [0,1,0,0,0,0|0,0,2]=3 213 B6R0.1 C[C@H](CO)CCO 63982 [0,1,0,0,0,0|0,0,2]=3 214 B6R0.1 C[C@H](CO)CCO 70021 [0,1,0,0,0,0|0,0,2]=3 215 B6R0.1 C\C(=C/N=O)NO 74110 [0,1,0,0,0,0|2,0,1]=4 216 B6R0.1 C\C=C\C(=O)CC 74326 [0,1,0,0,0,0|2,0,1]=4 217 B6R0.1 OCC[C@H](O)CCl D94503 [0,1,0,0,0,0|2,0,1]=4 218 B6R0.1 OCC[C@H](O)CO 56159 [0,1,0,0,0,0|1,0,2]=4 219 B6R0.1 OCC[C@H](O)CO 56160 [0,1,0,0,0,0|1,0,2]=4 220 B6R0.1 OCC[C@H](O)CO AC2226 [0,1,0,0,0,0|1,0,2]=4 221 B6R0.1 O[C@H](CBr)CCBr F14612 [0,1,0,0,0,0|2,0,1]=4 222 B6R0.3 C=CN(C)C(C)=O D78236 [0,1,0,0,0,0|1,0,2]=4 223 B6R0.3 CC(=O)C(=O)CBr 23277 [0,1,0,0,0,0|2,0,1]=4 224 B6R0.3 CC(=O)[C@H](C)C#N 50820 [0,1,0,0,0,0|1,0,1]=3 225 B6R0.3 CC(=O)\C(C)=N\O F21281 [0,1,0,0,0,0|2,0,1]=4 226 B6R0.3 CC(C)[C@@H](N)CO 23132 [0,1,0,0,0,0|1,0,2]=4 227 B6R0.3 CC(C)[C@@H](N)CO 39407 [0,1,0,0,0,0|1,0,2]=4 228 B6R0.3 CC(C)[C@@H](N)CO A10466 [0,1,0,0,0,0|1,0,2]=4 229 B6R0.3 CCC(=O)C(=O)O O10846 [0,1,0,0,0,0|1,0,1]=3 230 B6R0.3 CCC(=O)C(=O)[O-] TD8090 [0,1,0,0,0,0|1,0,1]=3 231 B6R0.3 CCC(O)C(C)O D93064 [0,1,0,0,0,0|1,0,2]=4 232 B6R0.3 CCN(C)C(=O)Cl F20387 [0,1,0,0,0,0|1,0,0]=2 233 B6R0.3 CC[C@H](Br)C(=O)Br D88666 [0,1,0,0,0,0|1,0,0]=2 234 B6R0.3 CC[C@H](Br)C(=O)Cl D89047 [0,1,0,0,0,0|1,0,0]=2 235 B6R0.3 CC[C@H](Br)C(=O)O P18633 [0,1,0,0,0,0|1,0,0]=2 236 B6R0.3 CC[C@H](Br)C(=O)O P18634 [0,1,0,0,0,0|1,0,0]=2 237 B6R0.3 CC[C@H](Br)C(N)=O F30757 [0,1,0,0,0,0|1,0,0]=2 238 B6R0.3 CC[C@H](C)B(O)O 33152 [0,1,0,0,0,0|1,0,1]=3 239 B6R0.3 CC[C@H](C)C(=O)O 88657 [0,1,0,0,0,0|0,0,0]=1 240 B6R0.3 CC[C@H](C)C(=O)O 88663 [0,1,0,0,0,0|0,0,0]=1 241 B6R0.3 CC[C@H](Cl)C(=O)O D89205 [0,1,0,0,0,0|1,0,0]=2 242 B6R0.3 CC[C@H](N)C(=O)O 11781 [0,1,0,0,0,0|1,0,0]=2 243 B6R0.3 CC[C@H](N)C(=O)O 23105 [0,1,0,0,0,0|1,0,0]=2 244 B6R0.3 CC[C@H](N)C(=O)O 25309 [0,1,0,0,0,0|1,0,0]=2 245 B6R0.3 CC[C@H](N)C(=O)O 80046 [0,1,0,0,0,0|1,0,0]=2 246 B6R0.3 CC[C@H](N)C(N)=O F11533 [0,1,0,0,0,0|1,0,0]=2 247 B6R0.3 CC[C@H](N)[C@@H](C)O D79477 [0,1,0,0,0,0|1,0,2]=4 248 B6R0.3 CC[C@H](O)C(=O)O 24676 [0,1,0,0,0,0|1,0,0]=2 249 B6R0.3 CC[C@H](O)C(=O)O A11368 [0,1,0,0,0,0|1,0,0]=2 250 B6R0.3 CC[C@H](O)C(=O)O D90822 [0,1,0,0,0,0|1,0,0]=2 251 B6R0.3 CC[C@H](O)C(=O)[O-] S10336 [0,1,0,0,0,0|1,0,0]=2 252 B6R0.3 CC[C@H](O)C(=O)[O-] S10400 [0,1,0,0,0,0|1,0,0]=2 253 B6R0.3 CN(N=O)C(N)=O 29290 [0,1,0,0,0,0|3,0,0]=4 254 B6R0.3 CNC(=O)C(=O)O W11373 [0,1,0,0,0,0|2,0,1]=4 255 B6R0.3 CN[C@@H](C)C(=O)O 28475 [0,1,0,0,0,0|1,0,0]=2 256 B6R0.3 CN[C@@H](C)C(=O)O FD21004 [0,1,0,0,0,0|1,0,0]=2 257 B6R0.3 CN[C@@H](C)C(=O)O FD21006 [0,1,0,0,0,0|1,0,0]=2 258 B6R0.3 COC(=O)C(=O)Cl 28805 [0,1,0,0,0,0|2,0,1]=4 259 B6R0.3 COC(=O)C(=O)[O-] S12240 [0,1,0,0,0,0|2,0,1]=4 260 B6R0.3 COC(C)C(C)O 78000 [0,1,0,0,0,0|2,0,0]=3 261 B6R0.3 CON(C)C(=O)Cl D91579 [0,1,0,0,0,0|2,0,0]=3 262 B6R0.3 CON(C)C(C)=O O12025 [0,1,0,0,0,0|2,0,0]=3 263 B6R0.3 CO[C@@H](C)C(=O)O 25435 [0,1,0,0,0,0|1,0,0]=2 264 B6R0.3 CO[C@@H](C)C(=O)O 77786 [0,1,0,0,0,0|1,0,0]=2 265 B6R0.3 CO[C@@H](C)C(=O)O CS1158 [0,1,0,0,0,0|1,0,0]=2 266 B6R0.3 C[C@@H](CBr)C(=O)O A10794 [0,1,0,0,0,0|1,0,0]=2 267 B6R0.3 C[C@@H](CN)C(=O)O 22851 [0,1,0,0,0,0|1,0,0]=2 268 B6R0.3 C[C@@H](CN)C(=O)O 52204 [0,1,0,0,0,0|1,0,0]=2 269 B6R0.3 C[C@@H](CS)C(=O)O D91461 [0,1,0,0,0,0|1,0,0]=2 270 B6R0.3 C[C@H](O)[C@@H](N)CO 66706 [0,1,0,0,0,0|1,0,2]=4 271 B6R0.3 C[C@H](O)[C@@H](N)CO F11954 [0,1,0,0,0,0|1,0,2]=4 272 B6R0.3 C\C=C(/C)C(=O)Cl F11166 [0,1,0,0,0,0|0,0,2]=3 273 B6R0.3 C\C=C(/C)C(=O)O D78012 [0,1,0,0,0,0|0,0,2]=3 274 B6R0.3 C\C=C(\C)C(=O)O 11732 [0,1,0,0,0,0|0,0,2]=3 275 B6R0.3 N#C[C@@H](N)C(N)=O 51081 [0,1,0,0,0,0|2,0,1]=4 276 B6R0.3 NC(=O)[C@@H](Br)CBr D95258 [0,1,0,0,0,0|2,0,0]=3 277 B6R0.3 NC(=O)[C@@H](Cl)CCl D89971 [0,1,0,0,0,0|2,0,0]=3 278 B6R0.3 NC(=O)[C@@H](N)CO 71065 [0,1,0,0,0,0|2,0,0]=3 279 B6R0.3 NC(=O)[C@@H](N)CO FD3061 [0,1,0,0,0,0|2,0,0]=3 280 B6R0.3 NC[C@H](N)C(=O)O 22838 [0,1,0,0,0,0|2,0,0]=3 281 B6R0.3 NC[C@H](N)C(=O)O 51944 [0,1,0,0,0,0|2,0,0]=3 282 B6R0.3 NC[C@H](N)C(=O)O 51945 [0,1,0,0,0,0|2,0,0]=3 283 B6R0.3 NC[C@H](N)C(=O)O FD1046 [0,1,0,0,0,0|2,0,0]=3 284 B6R0.3 NC[C@H](O)C(=O)O 50049 [0,1,0,0,0,0|2,0,0]=3 285 B6R0.3 NC[C@H](O)C(=O)O C10711 [0,1,0,0,0,0|2,0,0]=3 286 B6R0.3 N[C@@H](CCl)C(=O)O 77992 [0,1,0,0,0,0|2,0,0]=3 287 B6R0.3 N[C@@H](CCl)C(=O)O F11547 [0,1,0,0,0,0|2,0,0]=3 288 B6R0.3 N[C@@H](CCl)C(=O)O FD21123 [0,1,0,0,0,0|2,0,0]=3 289 B6R0.3 N[C@@H](CO)C(=O)O 29580 [0,1,0,0,0,0|2,0,0]=3 290 B6R0.3 N[C@@H](CO)C(=O)O 30744 [0,1,0,0,0,0|2,0,0]=3 291 B6R0.3 N[C@@H](CO)C(=O)O D70822 [0,1,0,0,0,0|2,0,0]=3 292 B6R0.3 N[C@@H](CS)C(=O)O 22868 [0,1,0,0,0,0|2,0,0]=3 293 B6R0.3 N[C@@H](CS)C(=O)O 24506 [0,1,0,0,0,0|2,0,0]=3 294 B6R0.3 N[C@@H](CS)C(=O)O 37900 [0,1,0,0,0,0|2,0,0]=3 295 B6R0.3 N[C@@H](CS)C(=O)O AC8040 [0,1,0,0,0,0|2,0,0]=3 296 B6R0.3 N[C@@H](CS)C(=O)O E72644 [0,1,0,0,0,0|2,0,0]=3 297 B6R0.3 N[C@@H](CS)C(=O)O FD21265 [0,1,0,0,0,0|2,0,0]=3 298 B6R0.3 N[C@@H](CS)C(=O)O FD21267 [0,1,0,0,0,0|2,0,0]=3 299 B6R0.3 N[C@@H](CS)C(=O)O FD21272 [0,1,0,0,0,0|2,0,0]=3 300 B6R0.3 N[C@@H](CS)C(=O)O FD3010 [0,1,0,0,0,0|2,0,0]=3 301 B6R0.3 O=C(Cl)[C@@H](Br)CBr D78346 [0,1,0,0,0,0|2,0,0]=3 302 B6R0.3 O=C(O)C(=O)CBr 21724 [0,1,0,0,0,0|2,0,1]=4 303 B6R0.3 O=C(O)[C@@H](Br)CBr O10565 [0,1,0,0,0,0|2,0,0]=3 304 B6R0.3 O=C(O)[C@@H](Br)CO AB10178 [0,1,0,0,0,0|2,0,0]=3 305 B6R0.3 O=C(O)[C@@H](Cl)CCl D89648 [0,1,0,0,0,0|2,0,0]=3 306 B6R0.3 O=C(O)[C@@H](O)CO A51166 [0,1,0,0,0,0|2,0,0]=3 307 B6R0.8 C#C[C@@](C)(N)CC 52216 [0,1,0,0,0,0|1,0,1]=3 308 B6R0.8 C=CS(=O)(=O)CC D94604 [0,1,0,0,0,0|3,0,0]=4 309 B6R0.8 CC(C)(C#N)CO O11012 [0,1,0,0,0,0|2,0,1]=4 310 B6R0.8 CC(C)(C=O)CO 39324 [0,1,0,0,0,0|1,0,0]=2 311 B6R0.8 CC(C)(CBr)CBr S10693 [0,1,0,0,0,0|2,0,1]=4 312 B6R0.8 CC(C)(CN)CN D89885 [0,1,0,0,0,0|2,0,1]=4 313 B6R0.8 CC(C)(CN)CO 35391 [0,1,0,0,0,0|1,0,2]=4 314 B6R0.8 CC(C)(CO)CBr D97756 [0,1,0,0,0,0|1,0,2]=4 315 B6R0.8 CC(C)(CO)CCl D84357 [0,1,0,0,0,0|1,0,2]=4 316 B6R0.8 CC(C)(CO)CO D71071 [0,1,0,0,0,0|1,0,2]=4 317 B6R0.8 CC[C@](C)(O)C#N 22165 [0,1,0,0,0,0|1,0,1]=3 318 B6R0.8 CNC(C)(C)CO F19204 [0,1,0,0,0,0|1,0,2]=4 319 B6R0.8 COC(C)(C)CO I10175 [0,1,0,0,0,0|1,0,2]=4 320 B6R0.8 O=CC(Br)(Br)CBr D78270 [0,1,0,0,0,0|2,0,0]=3 321 B6R0.9 C=CC(OC)OC A10988 [0,1,0,0,0,0|2,0,0]=3 322 B6R0.9 CCC(CC)CBr D88873 [0,1,0,0,0,0|1,0,1]=3 323 B6R0.9 CCC(CC)CO D78539 [0,1,0,0,0,0|0,0,2]=3 324 B6R0.9 CCC(CC)NC 30677 [0,1,0,0,0,0|1,0,1]=3 325 B6R0.9 CCC(CC)NN AB9880 [0,1,0,0,0,0|2,0,0]=3 326 B6R0.9 CCC(CO)CO AB3752 [0,1,0,0,0,0|0,0,2]=3 327 B6R0.9 CCN(C=O)CC A10832 [0,1,0,0,0,0|1,0,0]=2 328 B6R0.9 CCN(CC)CC D78014 [0,1,0,0,0,0|2,0,1]=4 329 B6R0.9 CCN(CC)CC D92579 [0,1,0,0,0,0|2,0,1]=4 330 B6R0.9 CCN(CC)CC D94937 [0,1,0,0,0,0|2,0,1]=4 331 B6R0.9 CCN(CC)N=O F14922 [0,1,0,0,0,0|2,0,0]=3 332 B6R0.9 CCP(CC)CC D94529 [0,1,0,0,0,0|2,0,1]=4 333 B6R0.9 CC[O+](CC)CC 67663 [0,1,0,0,0,0|2,0,1]=4 334 B6R0.9 CC[SiH](CC)CC S12352 [0,1,0,0,0,0|1,1,1]=4 335 B6R0.9 COC(C=O)OC D70286 [0,1,0,0,0,0|1,0,0]=2 336 B6R0.9 COC(CBr)OC P16529 [0,1,0,0,0,0|2,0,1]=4 337 B6R0.9 COC(CN)OC D72504 [0,1,0,0,0,0|2,0,1]=4 338 B6R0.9 COC(CO)OC 36713 [0,1,0,0,0,0|1,0,2]=4 339 B6R0.9 OCC(CO)CO 59936 [0,1,0,0,0,0|1,0,2]=4 340 B6R1.2 Br[C@H]1CCNC1 23535 [0,0,0,1,0,0|2,0,1]=4 341 B6R1.2 Br[C@H]1CCOC1 25079 [0,0,0,1,0,0|1,0,2]=4 342 B6R1.2 CC1=CCC=C1 F13190 [0,0,0,1,0,0|1,0,2]=4 343 B6R1.2 CC1=NCCC1 35340 [0,0,0,1,0,0|2,0,1]=4 344 B6R1.2 CN1CCCC1 D78045 [0,0,0,1,0,0|2,0,1]=4 345 B6R1.2 C[C@H]1CCCN1 11755 [0,0,0,1,0,0|2,0,0]=3 346 B6R1.2 C[C@H]1CCCN1 23331 [0,0,0,1,0,0|2,0,0]=3 347 B6R1.2 C[C@H]1CCCN1 64834 [0,0,0,1,0,0|2,0,0]=3 348 B6R1.2 C[C@H]1CCCN1 64835 [0,0,0,1,0,0|2,0,0]=3 349 B6R1.2 C[C@H]1CCCN1 64836 [0,0,0,1,0,0|2,0,0]=3 350 B6R1.2 C[C@H]1CCCS1 TD8134 [0,0,0,1,0,0|2,0,0]=3 351 B6R1.2 C[C@H]1CCNC1 69325 [0,0,0,1,0,0|1,0,1]=3 352 B6R1.2 C[C@H]1CCNC1 69329 [0,0,0,1,0,0|1,0,1]=3 353 B6R1.2 C[C@H]1CCOC1 F16704 [0,0,0,1,0,0|0,0,2]=3 354 B6R1.2 C[S+]1CCCC1 AC8164 [0,0,0,1,0,0|2,0,1]=4 355 B6R1.2 F[C@H]1CCNC1 26948 [0,0,0,1,0,0|2,0,1]=4 356 B6R1.2 F[C@H]1CCNC1 37160 [0,0,0,1,0,0|2,0,1]=4 357 B6R1.2 F[C@H]1CCNC1 83419 [0,0,0,1,0,0|2,0,1]=4 358 B6R1.2 IC1CCCC1 P10039 [0,0,0,1,0,0|2,0,1]=4 359 B6R1.2 I[C@H]1CCOC1 82009 [0,0,0,1,0,0|1,0,2]=4 360 B6R1.2 NC1CCCC1 22312 [0,0,0,1,0,0|2,0,1]=4 361 B6R1.2 N[C@H]1CCNC1 41400 [0,0,0,1,0,0|2,0,1]=4 362 B6R1.2 N[C@H]1CCNC1 52206 [0,0,0,1,0,0|2,0,1]=4 363 B6R1.2 N[C@H]1CCNC1 70366 [0,0,0,1,0,0|2,0,1]=4 364 B6R1.2 N[C@H]1CCNC1 N12040 [0,0,0,1,0,0|2,0,1]=4 365 B6R1.2 N[C@H]1CCNC1 S10941 [0,0,0,1,0,0|2,0,1]=4 366 B6R1.2 N[C@H]1CCNC1 T70189 [0,0,0,1,0,0|2,0,1]=4 367 B6R1.2 N[C@H]1CCOC1 24756 [0,0,0,1,0,0|1,0,2]=4 368 B6R1.2 N[C@H]1CCOC1 29281 [0,0,0,1,0,0|1,0,2]=4 369 B6R1.2 N[C@H]1CCOC1 37020 [0,0,0,1,0,0|1,0,2]=4 370 B6R1.2 N[C@H]1CCOC1 37021 [0,0,0,1,0,0|1,0,2]=4 371 B6R1.2 N[C@H]1CCOC1 53315 [0,0,0,1,0,0|1,0,2]=4 372 B6R1.2 N[C@H]1CCOC1 SC1299 [0,0,0,1,0,0|1,0,2]=4 373 B6R1.2 O=C1C=CCC1 23169 [0,0,0,1,0,0|2,0,1]=4 374 B6R1.2 O[C@@H]1CCCO1 31275 [0,0,0,1,0,0|3,0,0]=4 375 B6R1.2 O[C@H]1CCNC1 29173 [0,0,0,1,0,0|2,0,1]=4 376 B6R1.2 O[C@H]1CCNC1 29174 [0,0,0,1,0,0|2,0,1]=4 377 B6R1.2 O[C@H]1CCNC1 29175 [0,0,0,1,0,0|2,0,1]=4 378 B6R1.2 O[C@H]1CCNC1 38203 [0,0,0,1,0,0|2,0,1]=4 379 B6R1.2 O[C@H]1CCNC1 62968 [0,0,0,1,0,0|2,0,1]=4 380 B6R1.2 O[C@H]1CCNC1 62970 [0,0,0,1,0,0|2,0,1]=4 381 B6R1.2 O[C@H]1CCOC1 37369 [0,0,0,1,0,0|1,0,2]=4 382 B6R1.2 O[C@H]1CCOC1 66692 [0,0,0,1,0,0|1,0,2]=4 383 B6R1.2 O[C@H]1CCOC1 66694 [0,0,0,1,0,0|1,0,2]=4 384 B6R1.2 O[C@H]1CCSC1 W10543 [0,0,0,1,0,0|1,1,1]=4 385 B6R1.2 SC1CCCC1 D89300 [0,0,0,1,0,0|2,0,1]=4 386 B6R1.6 BrCC1CCC1 55311 [0,0,0,1,0,0|1,0,1]=3 387 B6R1.6 BrCC1COC1 P12750 [0,0,0,1,0,0|1,0,2]=4 388 B6R1.6 CNC1CNC1 37853 [0,0,0,1,0,0|2,0,1]=4 389 B6R1.6 CNC1COC1 32882 [0,0,0,1,0,0|1,0,2]=4 390 B6R1.6 COC1CNC1 34638 [0,0,0,1,0,0|2,0,1]=4 391 B6R1.6 COC1CNC1 63504 [0,0,0,1,0,0|2,0,1]=4 392 B6R1.6 ClCC1COC1 29833 [0,0,0,1,0,0|1,0,2]=4 393 B6R1.6 ICC1CCC1 P15852 [0,0,0,1,0,0|1,0,1]=3 394 B6R1.6 ICC1COC1 80847 [0,0,0,1,0,0|1,0,2]=4 395 B6R1.6 IC[C@H]1CCO1 30641 [0,0,0,1,0,0|2,0,1]=4 396 B6R1.6 N#CC1CCC1 82484 [0,0,0,1,0,0|1,0,1]=3 397 B6R1.6 N#CC1CNC1 52028 [0,0,0,1,0,0|2,0,1]=4 398 B6R1.6 NCC1CCC1 33345 [0,0,0,1,0,0|1,0,1]=3 399 B6R1.6 NCC1CCC1 35685 [0,0,0,1,0,0|1,0,1]=3 400 B6R1.6 NCC1COC1 66389 [0,0,0,1,0,0|1,0,2]=4 401 B6R1.6 NCC1COC1 F14274 [0,0,0,1,0,0|1,0,2]=4 402 B6R1.6 NC[C@H]1CCO1 32892 [0,0,0,1,0,0|2,0,1]=4 403 B6R1.6 O=CC1CCC1 83143 [0,0,0,1,0,0|0,0,0]=1 404 B6R1.6 OCC1CCC1 24520 [0,0,0,1,0,0|0,0,2]=3 405 B6R1.6 OCC1CNC1 SC3671 [0,0,0,1,0,0|1,0,2]=4 406 B6R1.6 OCC1COC1 81312 [0,0,0,1,0,0|1,0,2]=4 407 B6R1.7 C=C[C@]1(C)CO1 11393 [0,0,0,1,0,0|2,0,0]=3 408 B6R1.7 CC1(CO)CC1 71010 [0,0,0,1,0,0|0,0,2]=3 409 B6R1.7 CCC1(N)CC1 P15302 [0,0,0,1,0,0|2,0,1]=4 410 B6R1.7 CCC1(O)CC1 P20221 [0,0,0,1,0,0|2,0,1]=4 411 B6R1.7 C[C@]1(CCl)CO1 29677 [0,0,0,1,0,0|1,0,2]=4 412 B6R1.7 N#CC1(N)CC1 51141 [0,0,0,1,0,0|2,0,1]=4 413 B6R1.7 NC1(CO)CC1 80110 [0,0,0,1,0,0|1,0,2]=4 414 B6R1.7 NCC1(O)CC1 27319 [0,0,0,1,0,0|2,0,1]=4 415 B3R0.1 C=CCC F17161 [2,0,0,0,0,0|0,0,1]=3 416 B3R0.1 C=CCI D78530 [2,0,0,0,0,0|1,0,1]=4 417 B3R0.1 C=CC[Pd+] F10003 [2,0,0,0,0,0|1,0,1]=4 418 B3R0.1 CCCN D74104 [2,0,0,0,0,0|1,0,0]=3 419 B3R0.1 CCCN D80322 [2,0,0,0,0,0|1,0,0]=3 420 B3R0.1 CCNC 28743 [2,0,0,0,0,0|1,0,0]=3 421 B3R0.1 CCNC D78313 [2,0,0,0,0,0|1,0,0]=3 422 B3R0.1 CCNN D93746 [2,0,0,0,0,0|2,0,0]=4 423 B3R0.1 CCNO 77594 [2,0,0,0,0,0|1,0,1]=4 424 B3R0.1 CCON 35725 [2,0,0,0,0,0|2,0,0]=4 425 B3R0.1 CCSC D90442 [2,0,0,0,0,0|1,0,0]=3 426 B3R0.1 CNNC F14608 [2,0,0,0,0,0|2,0,0]=4 427 B3R0.1 CNOC 60204 [2,0,0,0,0,0|2,0,0]=4 428 B3R0.1 COCBr D78328 [2,0,0,0,0,0|2,0,0]=4 429 B3R0.1 CSCCl F20413 [2,0,0,0,0,0|2,0,0]=4 430 B3R0.1 ClCCBr D95298 [2,0,0,0,0,0|2,0,0]=4 431 B3R0.1 FCCI 29129 [2,0,0,0,0,0|2,0,0]=4 432 B3R0.1 ICCI D70963 [2,0,0,0,0,0|2,0,0]=4 433 B3R0.1 NCCBr 12331 [2,0,0,0,0,0|2,0,0]=4 434 B3R0.1 NCCCl D70641 [2,0,0,0,0,0|2,0,0]=4 435 B3R0.1 NCCF 22877 [2,0,0,0,0,0|2,0,0]=4 436 B3R0.1 NCCN T72638 [2,0,0,0,0,0|2,0,0]=4 437 B3R0.1 NCCO F17546 [2,0,0,0,0,0|1,0,1]=4 438 B3R0.1 NCCO P20022 [2,0,0,0,0,0|1,0,1]=4 439 B3R0.1 NCCS D70222 [2,0,0,0,0,0|1,1,0]=4 440 B3R0.1 NCCS D88299 [2,0,0,0,0,0|1,1,0]=4 441 B3R0.1 NNC=O F11944 [2,0,0,0,0,0|2,0,0]=4 442 B3R0.1 SCCS D78347 [2,0,0,0,0,0|1,1,0]=4 443 B3R0.2 C=C(C)Br 28419 [2,0,0,0,0,0|1,0,1]=4 444 B3R0.2 C=[N+](C)C D89898 [2,0,0,0,0,0|1,0,0]=3 445 B3R0.2 CC(=O)O 29388 [2,0,0,0,0,0|1,0,1]=4 446 B3R0.2 CC(=O)O C90337 [2,0,0,0,0,0|1,0,1]=4 447 B3R0.2 CC(=O)S D92569 [2,0,0,0,0,0|1,0,1]=4 448 B3R0.2 CC(=O)[O-] 35848 [2,0,0,0,0,0|1,0,1]=4 449 B3R0.2 CC(=O)[O-] AC2542 [2,0,0,0,0,0|1,0,1]=4 450 B3R0.2 CC(=O)[O-] AC2625 [2,0,0,0,0,0|1,0,1]=4 451 B3R0.2 CC(=O)[O-] D70070 [2,0,0,0,0,0|1,0,1]=4 452 B3R0.2 CC(=O)[O-] D74466 [2,0,0,0,0,0|1,0,1]=4 453 B3R0.2 CC(=O)[O-] D74596 [2,0,0,0,0,0|1,0,1]=4 454 B3R0.2 CC(=O)[O-] D77673 [2,0,0,0,0,0|1,0,1]=4 455 B3R0.2 CC(=O)[O-] D77909 [2,0,0,0,0,0|1,0,1]=4 456 B3R0.2 CC(=O)[O-] D78215 [2,0,0,0,0,0|1,0,1]=4 457 B3R0.2 CC(=O)[O-] D78216 [2,0,0,0,0,0|1,0,1]=4 458 B3R0.2 CC(=O)[O-] D81958 [2,0,0,0,0,0|1,0,1]=4 459 B3R0.2 CC(=O)[O-] D84280 [2,0,0,0,0,0|1,0,1]=4 460 B3R0.2 CC(=O)[O-] D88447 [2,0,0,0,0,0|1,0,1]=4 461 B3R0.2 CC(=O)[O-] D91230 [2,0,0,0,0,0|1,0,1]=4 462 B3R0.2 CC(=O)[O-] D95368 [2,0,0,0,0,0|1,0,1]=4 463 B3R0.2 CC(=O)[O-] D95676 [2,0,0,0,0,0|1,0,1]=4 464 B3R0.2 CC(=O)[O-] D95836 [2,0,0,0,0,0|1,0,1]=4 465 B3R0.2 CC(=O)[O-] D95949 [2,0,0,0,0,0|1,0,1]=4 466 B3R0.2 CC(=O)[O-] D95967 [2,0,0,0,0,0|1,0,1]=4 467 B3R0.2 CC(=O)[O-] D95970 [2,0,0,0,0,0|1,0,1]=4 468 B3R0.2 CC(=O)[O-] D97851 [2,0,0,0,0,0|1,0,1]=4 469 B3R0.2 CC(=O)[O-] E70002 [2,0,0,0,0,0|1,0,1]=4 470 B3R0.2 CC(=O)[O-] H10718 [2,0,0,0,0,0|1,0,1]=4 471 B3R0.2 CC(C)Br D87619 [2,0,0,0,0,0|1,0,0]=3 472 B3R0.2 CC(C)N A10746 [2,0,0,0,0,0|1,0,0]=3 473 B3R0.2 CC(C)[O-] T72011 [2,0,0,0,0,0|0,0,1]=3 474 B3R0.2 CN(C)C F19571 [2,0,0,0,0,0|1,0,1]=4 475 B3R0.2 CN(C)N H10568 [2,0,0,0,0,0|2,0,0]=4 476 B3R0.2 CP(C)C D81836 [2,0,0,0,0,0|1,0,1]=4 477 B3R0.2 CP(C)C F20488 [2,0,0,0,0,0|1,0,1]=4 478 B3R0.2 C[PH](C)=O 20677 [2,0,0,0,0,0|1,0,0]=3 479 B3R0.2 C[S+](C)Br D89000 [2,0,0,0,0,0|2,0,0]=4 480 B3R0.2 C[S+](C)C 11523 [2,0,0,0,0,0|1,0,1]=4 481 B3R0.2 C[S@](=O)[O-] 35930 [2,0,0,0,0,0|2,0,0]=4 482 B5R0.1 C=C(C)CCBr 80247 [1,1,0,0,0,0|0,0,1]=3 483 B5R0.1 C=C(C)OCC 78535 [1,1,0,0,0,0|0,0,1]=3 484 B5R0.1 C=CCN(C)C D89797 [1,1,0,0,0,0|2,0,0]=4 485 B5R0.1 C=CC[C@H](C)O D92157 [1,1,0,0,0,0|0,0,2]=4 486 B5R0.1 CC(=O)CC#N 88909 [1,1,0,0,0,0|0,0,2]=4 487 B5R0.1 CC(=O)CCCl F20480 [1,1,0,0,0,0|0,0,1]=3 488 B5R0.1 CC(=O)CCO 55787 [1,1,0,0,0,0|0,0,1]=3 489 B5R0.1 CC(=O)NCO FD10622 [1,1,0,0,0,0|1,0,1]=4 490 B5R0.1 CC(=O)OCBr A12670 [1,1,0,0,0,0|1,0,1]=4 491 B5R0.1 CC(=O)OCCl D78132 [1,1,0,0,0,0|1,0,1]=4 492 B5R0.1 CC(C)=CC=O 23180 [1,1,0,0,0,0|0,0,1]=3 493 B5R0.1 CC(C)=CCBr 75658 [1,1,0,0,0,0|1,0,1]=4 494 B5R0.1 CC(C)=CCO F20316 [1,1,0,0,0,0|0,0,2]=4 495 B5R0.1 CC(C)CC#N 30285 [1,1,0,0,0,0|0,0,2]=4 496 B5R0.1 CC(C)CNN 86152 [1,1,0,0,0,0|1,0,1]=4 497 B5R0.1 CC(C)CON H10571 [1,1,0,0,0,0|0,0,2]=4 498 B5R0.1 CC(C)N=C=S 28415 [1,1,0,0,0,0|0,1,1]=4 499 B5R0.1 CC=C[C@H](C)O D84201 [1,1,0,0,0,0|0,0,2]=4 500 B5R0.1 CCCC(=O)[O-] D84277 [1,1,0,0,0,0|1,0,1]=4 501 B5R0.1 CCCC(N)=O D70204 [1,1,0,0,0,0|1,0,1]=4 502 B5R0.1 CCC[C@H](C)N 28967 [1,1,0,0,0,0|1,0,0]=3 503 B5R0.1 CCC[C@H](C)O RB3003 [1,1,0,0,0,0|0,0,1]=3 504 B5R0.1 CCC[C@H](C)O T72186 [1,1,0,0,0,0|0,0,1]=3 505 B5R0.1 CCC[N+](=O)[O-] D97683 [1,1,0,0,0,0|2,0,0]=4 506 B5R0.1 CCNC(C)=O AC2513 [1,1,0,0,0,0|0,0,1]=3 507 B5R0.1 CCNC(C)C D77967 [1,1,0,0,0,0|0,0,1]=3 508 B5R0.1 CCNC(N)=O D95291 [1,1,0,0,0,0|1,0,1]=4 509 B5R0.1 CCOC(C)=N D70134 [1,1,0,0,0,0|1,0,1]=4 510 B5R0.1 CCOC(N)=O F21294 [1,1,0,0,0,0|1,0,1]=4 511 B5R0.1 CCO[SiH](C)C I11477 [1,1,0,0,0,0|0,1,1]=4 512 B5R0.1 CCSC(C)=O H11301 [1,1,0,0,0,0|0,0,1]=3 513 B5R0.1 CN(C)CC=O O10521 [1,1,0,0,0,0|1,0,0]=3 514 B5R0.1 CN(C)CCBr O10701 [1,1,0,0,0,0|1,0,1]=4 515 B5R0.1 CN(C)CCCl D77997 [1,1,0,0,0,0|1,0,1]=4 516 B5R0.1 CN(C)CCN S12293 [1,1,0,0,0,0|1,0,1]=4 517 B5R0.1 CN(C)CCS 35911 [1,1,0,0,0,0|1,0,1]=4 518 B5R0.1 CNCC(=O)O 73735 [1,1,0,0,0,0|1,0,1]=4 519 B5R0.1 CNCC(=O)O AC7804 [1,1,0,0,0,0|1,0,1]=4 520 B5R0.1 CNCC(N)=O A11560 [1,1,0,0,0,0|1,0,1]=4 521 B5R0.1 COCC(=O)Cl D78222 [1,1,0,0,0,0|1,0,1]=4 522 B5R0.1 COCC(=O)O D77874 [1,1,0,0,0,0|1,0,1]=4 523 B5R0.1 COCC(C)=O D91400 [1,1,0,0,0,0|0,0,1]=3 524 B5R0.1 COCC(N)=O F20983 [1,1,0,0,0,0|1,0,1]=4 525 B5R0.1 COC[C@H](C)O 35103 [1,1,0,0,0,0|0,0,1]=3 526 B5R0.1 COC[C@H](C)O O10158 [1,1,0,0,0,0|0,0,1]=3 527 B5R0.1 CSCC(=O)O F15988 [1,1,0,0,0,0|1,0,1]=4 528 B5R0.1 CSCC(N)=O 23231 [1,1,0,0,0,0|1,0,1]=4 529 B5R0.1 CSC[S@](C)=O 63104 [1,1,0,0,0,0|1,0,0]=3 530 B5R0.1 C[C@H](Br)CC#N D88813 [1,1,0,0,0,0|1,0,1]=4 531 B5R0.1 C[C@H](Cl)CCCl D89632 [1,1,0,0,0,0|1,0,0]=3 532 B5R0.1 C[C@H](N)CC#N N12426 [1,1,0,0,0,0|1,0,1]=4 533 B5R0.1 C[C@H](N)CCO 36141 [1,1,0,0,0,0|1,0,0]=3 534 B5R0.1 C[C@H](N)CCO 36142 [1,1,0,0,0,0|1,0,0]=3 535 B5R0.1 C[C@H](N)CCO F11725 [1,1,0,0,0,0|1,0,0]=3 536 B5R0.1 C[C@H](O)CCO 55765 [1,1,0,0,0,0|0,0,1]=3 537 B5R0.1 C[C@H](O)CCO O10183 [1,1,0,0,0,0|0,0,1]=3 538 B5R0.1 C[C@H](O)CNN 71999 [1,1,0,0,0,0|1,0,1]=4 539 B5R0.1 C[NH2+]CC(C)C D91375 [1,1,0,0,0,0|0,0,1]=3 540 B5R0.1 C[Si](C)\C=C\Cl D89369 [1,1,0,0,0,0|1,1,0]=4 541 B5R0.1 C\C=C\C(C)=O F17125 [1,1,0,0,0,0|0,0,2]=4 542 B5R0.1 NC(=O)CCBr C16124 [1,1,0,0,0,0|1,0,1]=4 543 B5R0.1 NCCC(N)=O F13534 [1,1,0,0,0,0|1,0,1]=4 544 B5R0.1 O=C(Cl)CCBr D88890 [1,1,0,0,0,0|1,0,1]=4 545 B5R0.1 O=C(O)CCBr P17146 [1,1,0,0,0,0|1,0,1]=4 546 B5R0.1 O=C(O)CCF 71324 [1,1,0,0,0,0|1,0,1]=4 547 B5R0.1 O=C(O)CCI D91073 [1,1,0,0,0,0|1,0,1]=4 548 B5R0.1 O=C(O)CCO 77998 [1,1,0,0,0,0|1,0,1]=4 549 B5R0.1 O=C(O)CCS AT21041 [1,1,0,0,0,0|1,0,1]=4 550 B5R0.1 O=[N+]([O-])CCO AC1643 [1,1,0,0,0,0|2,0,0]=4 551 B5R0.4 C#CC(C)(C)C F15435 [1,1,0,0,0,0|1,0,1]=4 552 B5R0.4 C#CC(C)(C)Cl 28822 [1,1,0,0,0,0|1,0,1]=4 553 B5R0.4 C=CC(C)(C)C D89799 [1,1,0,0,0,0|1,0,0]=3 554 B5R0.4 C=C[Si](C)(C)C 76807 [1,1,0,0,0,0|1,1,0]=4 555 B5R0.4 CC(C)(Br)C=O A12011 [1,1,0,0,0,0|0,0,0]=2 556 B5R0.4 CC(C)(C)C#N 75299 [1,1,0,0,0,0|1,0,1]=4 557 B5R0.4 CC(C)(C)CBr D78161 [1,1,0,0,0,0|1,0,1]=4 558 B5R0.4 CC(C)(C)CCl D89303 [1,1,0,0,0,0|1,0,1]=4 559 B5R0.4 CC(C)(C)CI AT22032 [1,1,0,0,0,0|1,0,1]=4 560 B5R0.4 CC(C)(C)CN C10662 [1,1,0,0,0,0|1,0,1]=4 561 B5R0.4 CC(C)(C)CN H10567 [1,1,0,0,0,0|1,0,1]=4 562 B5R0.4 CC(C)(C)CO D78368 [1,1,0,0,0,0|0,0,2]=4 563 B5R0.4 CC(C)(C)N=O D95969 [1,1,0,0,0,0|1,0,0]=3 564 B5R0.4 CC(C)(C)NN D70845 [1,1,0,0,0,0|2,0,0]=4 565 B5R0.4 CC(C)(C)NO 77596 [1,1,0,0,0,0|1,0,1]=4 566 B5R0.4 CC(C)(C)NO 77597 [1,1,0,0,0,0|1,0,1]=4 567 B5R0.4 CC(C)(C)ON 29937 [1,1,0,0,0,0|2,0,0]=4 568 B5R0.4 CC(C)(I)C#N T72013 [1,1,0,0,0,0|1,0,1]=4 569 B5R0.4 CC(C)(N)C#N 25525 [1,1,0,0,0,0|1,0,1]=4 570 B5R0.4 CC(C)(N)C#N 28961 [1,1,0,0,0,0|1,0,1]=4 571 B5R0.4 CC(C)(N)CN 22841 [1,1,0,0,0,0|1,0,1]=4 572 B5R0.4 CC(C)(N)CO P20005 [1,1,0,0,0,0|0,0,2]=4 573 B5R0.4 CC(C)(O)CCl 28897 [1,1,0,0,0,0|1,0,1]=4 574 B5R0.4 CC(C)(O)CN 24534 [1,1,0,0,0,0|1,0,1]=4 575 B5R0.4 CC(C)(O)CN 62304 [1,1,0,0,0,0|1,0,1]=4 576 B5R0.4 CC(C)(O)CO 31979 [1,1,0,0,0,0|0,0,2]=4 577 B5R0.4 CC(C)(S)CN 39451 [1,1,0,0,0,0|1,0,1]=4 578 B5R0.4 CC(F)(F)CN 86673 [1,1,0,0,0,0|2,0,0]=4 579 B5R0.4 CC(F)(F)CO 60421 [1,1,0,0,0,0|2,0,0]=4 580 B5R0.4 CCC(C)(C)Br D88670 [1,1,0,0,0,0|0,0,1]=3 581 B5R0.4 CCC(C)(C)[O-] D94775 [1,1,0,0,0,0|0,0,1]=3 582 B5R0.4 CCS(=O)(=O)Cl D78105 [1,1,0,0,0,0|2,0,0]=4 583 B5R0.4 CCS(=O)(=O)O F20396 [1,1,0,0,0,0|2,0,0]=4 584 B5R0.4 CCS(C)(=O)=O A10776 [1,1,0,0,0,0|1,0,0]=3 585 B5R0.4 CCS(N)(=O)=O 35724 [1,1,0,0,0,0|2,0,0]=4 586 B5R0.4 CC[N+](C)(C)C D90453 [1,1,0,0,0,0|1,0,1]=4 587 B5R0.4 CNC(C)(C)C D94509 [1,1,0,0,0,0|1,0,1]=4 588 B5R0.4 CNS(C)(=O)=O AB2915 [1,1,0,0,0,0|2,0,0]=4 589 B5R0.4 COS(C)(=O)=O C10631 [1,1,0,0,0,0|2,0,0]=4 590 B5R0.4 CSC(C)(C)C D88816 [1,1,0,0,0,0|1,0,1]=4 591 B5R0.4 CSS(C)(=O)=O H10854 [1,1,0,0,0,0|2,0,0]=4 592 B5R0.4 O=CC(Br)(Br)Br D92328 [1,1,0,0,0,0|2,0,0]=4 593 B5R0.4 O=CC(F)(F)F F14926 [1,1,0,0,0,0|2,0,0]=4 594 B5R0.4 [C-]#[N+]C(C)(C)C I11390 [1,1,0,0,0,0|2,0,0]=4 595 B5R0.5 C=C(C)C(=C)C F14891 [1,1,0,0,0,0|0,0,2]=4 596 B5R0.5 C=C(C)C(=O)[O-] F16474 [1,1,0,0,0,0|0,0,2]=4 597 B5R0.5 CC(=O)C(=O)[O-] D77796 [1,1,0,0,0,0|1,0,1]=4 598 B5R0.5 CC(=O)C(=O)[O-] D97786 [1,1,0,0,0,0|1,0,1]=4 599 B5R0.5 CC(=O)C(=O)[O-] H10783 [1,1,0,0,0,0|1,0,1]=4 600 B5R0.5 CC(=O)C(=O)[O-] H11289 [1,1,0,0,0,0|1,0,1]=4 601 B5R0.5 CC(=O)C(C)=O W18292 [1,1,0,0,0,0|0,0,2]=4 602 B5R0.5 CC(=O)C(F)F AC1257 [1,1,0,0,0,0|1,0,1]=4 603 B5R0.5 CC(=O)N(C)C D88939 [1,1,0,0,0,0|1,0,0]=3 604 B5R0.5 CC(=O)[C@H](C)Br AT12822 [1,1,0,0,0,0|0,0,1]=3 605 B5R0.5 CC(=O)[C@H](C)S D91540 [1,1,0,0,0,0|0,0,1]=3 606 B5R0.5 CC(Br)C(C)Br D89609 [1,1,0,0,0,0|1,0,0]=3 607 B5R0.5 CC(C)=C(C)Br F16090 [1,1,0,0,0,0|1,0,1]=4 608 B5R0.5 CC(C)B(O)O 33150 [1,1,0,0,0,0|1,0,1]=4 609 B5R0.5 CC(C)C(=N)N 73979 [1,1,0,0,0,0|1,0,0]=3 610 B5R0.5 CC(C)C(=O)[O-] D91080 [1,1,0,0,0,0|0,0,0]=2 611 B5R0.5 CC(C)C(N)=O 28439 [1,1,0,0,0,0|0,0,0]=2 612 B5R0.5 CC(C)C(N)=S 80829 [1,1,0,0,0,0|0,1,0]=3 613 B5R0.5 CC(C)N(C)C D95726 [1,1,0,0,0,0|1,0,1]=4 614 B5R0.5 CC(C)[C@H](C)S D91580 [1,1,0,0,0,0|0,0,1]=3 615 B5R0.5 CC(C)[N+](=O)[O-] D95323 [1,1,0,0,0,0|1,0,0]=3 616 B5R0.5 CC(O)C(=O)[O-] F16480 [1,1,0,0,0,0|1,0,0]=3 617 B5R0.5 CC(O)C(C)O F14836 [1,1,0,0,0,0|0,0,1]=3 618 B5R0.5 CC(O)C(C)S D91539 [1,1,0,0,0,0|0,0,1]=3 619 B5R0.5 CC(S)C(C)S D88972 [1,1,0,0,0,0|0,1,0]=3 620 B5R0.5 CN(C)C(=N)N 71016 [1,1,0,0,0,0|2,0,0]=4 621 B5R0.5 CN(C)C(=S)Cl AT19615 [1,1,0,0,0,0|1,1,0]=4 622 B5R0.5 CN(C)C(=S)[S-] D89765 [1,1,0,0,0,0|1,1,0]=4 623 B5R0.5 CN(C)C(N)=O D89723 [1,1,0,0,0,0|1,0,0]=3 624 B5R0.5 CN(C)C(N)=S F19159 [1,1,0,0,0,0|1,1,0]=4 625 B5R0.5 C[C@H](Br)C(=O)Br 13146 [1,1,0,0,0,0|1,0,0]=3 626 B5R0.5 C[C@H](Br)C(=O)Cl D89048 [1,1,0,0,0,0|1,0,0]=3 627 B5R0.5 C[C@H](Br)C(=O)O 70715 [1,1,0,0,0,0|1,0,0]=3 628 B5R0.5 C[C@H](Br)C(=O)O H10882 [1,1,0,0,0,0|1,0,0]=3 629 B5R0.5 C[C@H](Br)C(N)=O D71122 [1,1,0,0,0,0|1,0,0]=3 630 B5R0.5 C[C@H](Cl)C(=O)Cl W13261 [1,1,0,0,0,0|1,0,0]=3 631 B5R0.5 C[C@H](Cl)C(=O)O 36674 [1,1,0,0,0,0|1,0,0]=3 632 B5R0.5 C[C@H](Cl)C(=O)O F16436 [1,1,0,0,0,0|1,0,0]=3 633 B5R0.5 C[C@H](F)C(=O)O N12158 [1,1,0,0,0,0|1,0,0]=3 634 B5R0.5 C[C@H](N)C(=O)O 30773 [1,1,0,0,0,0|1,0,0]=3 635 B5R0.5 C[C@H](N)C(=O)O C75806 [1,1,0,0,0,0|1,0,0]=3 636 B5R0.5 C[C@H](N)C(=O)O D72543 [1,1,0,0,0,0|1,0,0]=3 637 B5R0.5 C[C@H](N)C(=O)O D84362 [1,1,0,0,0,0|1,0,0]=3 638 B5R0.5 C[C@H](N)C(N)=O 23091 [1,1,0,0,0,0|1,0,0]=3 639 B5R0.5 C[C@H](N)C(N)=O 30751 [1,1,0,0,0,0|1,0,0]=3 640 B5R0.5 C[C@H](N)C(N)=O 30913 [1,1,0,0,0,0|1,0,0]=3 641 B5R0.5 C[C@H](N)C(N)=O 34538 [1,1,0,0,0,0|1,0,0]=3 642 B5R0.5 C[C@H](O)C(=O)O D71144 [1,1,0,0,0,0|1,0,0]=3 643 B5R0.5 C[C@H](O)C(=O)O F14892 [1,1,0,0,0,0|1,0,0]=3 644 B5R0.5 C[C@H](O)C(=O)[O-] D91256 [1,1,0,0,0,0|1,0,0]=3 645 B5R0.5 C[C@H](O)C(=O)[O-] H11285 [1,1,0,0,0,0|1,0,0]=3 646 B5R0.5 C[C@H](O)C(=O)[O-] H12049 [1,1,0,0,0,0|1,0,0]=3 647 B5R0.5 C[C@H](O)C(N)=O AC1144 [1,1,0,0,0,0|1,0,0]=3 648 B5R0.5 C[C@H](O)[C@H](C)O C73651 [1,1,0,0,0,0|0,0,1]=3 649 B5R0.5 C[N+](C)=C(Cl)Cl D89890 [1,1,0,0,0,0|2,0,0]=4 650 B5R0.5 NC(=O)C(Cl)Cl D89626 [1,1,0,0,0,0|2,0,0]=4 651 B5R0.5 NC(=O)C(F)F D76959 [1,1,0,0,0,0|2,0,0]=4 652 B5R0.5 O=C(O)C(F)F FD2068 [1,1,0,0,0,0|2,0,0]=4 653 B5R0.5 O=C(O)[C@@H](F)Br AC1541 [1,1,0,0,0,0|2,0,0]=4 654 B5R0.5 O=C([O-])C(Cl)Cl F12025 [1,1,0,0,0,0|2,0,0]=4 655 B5R0.2 BrCCCCBr D77910 [1,1,0,0,0,0|1,0,1]=4 656 B5R0.2 C#CCCCC 75209 [1,1,0,0,0,0|1,0,1]=4 657 B5R0.2 C#CCCCCl 76259 [1,1,0,0,0,0|1,0,1]=4 658 B5R0.2 C#CCCCO 32105 [1,1,0,0,0,0|1,0,1]=4 659 B5R0.2 C=CCCCBr 78391 [1,1,0,0,0,0|1,0,0]=3 660 B5R0.2 C=CCCCCl O11411 [1,1,0,0,0,0|1,0,0]=3 661 B5R0.2 C=CCCCN 68255 [1,1,0,0,0,0|1,0,0]=3 662 B5R0.2 C=CCCCN 86153 [1,1,0,0,0,0|1,0,0]=3 663 B5R0.2 C=CCCCO 76184 [1,1,0,0,0,0|1,0,0]=3 664 B5R0.2 C=CCSSC D88486 [1,1,0,0,0,0|2,0,0]=4 665 B5R0.2 C=COCCO D78209 [1,1,0,0,0,0|2,0,0]=4 666 B5R0.2 CCCCNN F17594 [1,1,0,0,0,0|1,0,1]=4 667 B5R0.2 CCCCON H11431 [1,1,0,0,0,0|0,0,2]=4 668 B5R0.2 CCCNCC F21346 [1,1,0,0,0,0|1,0,1]=4 669 B5R0.2 CCNCCN AB11316 [1,1,0,0,0,0|1,0,1]=4 670 B5R0.2 CCNCCO 20098 [1,1,0,0,0,0|0,0,2]=4 671 B5R0.2 CCOCCCl 29431 [1,1,0,0,0,0|1,0,1]=4 672 B5R0.2 CCSCCCl D89330 [1,1,0,0,0,0|1,0,1]=4 673 B5R0.2 CC\C=C\C#N D92033 [1,1,0,0,0,0|1,0,1]=4 674 B5R0.2 CC\C=C\C=O 11553 [1,1,0,0,0,0|0,0,1]=3 675 B5R0.2 CNCCC#N 75878 [1,1,0,0,0,0|1,0,1]=4 676 B5R0.2 CNCCCCl F16501 [1,1,0,0,0,0|1,0,1]=4 677 B5R0.2 CNCCCN 37144 [1,1,0,0,0,0|1,0,1]=4 678 B5R0.2 CNCCCO 36133 [1,1,0,0,0,0|0,0,2]=4 679 B5R0.2 CNCCNC 39416 [1,1,0,0,0,0|2,0,0]=4 680 B5R0.2 CNCCOC D70346 [1,1,0,0,0,0|2,0,0]=4 681 B5R0.2 CNCCSC AC2521 [1,1,0,0,0,0|2,0,0]=4 682 B5R0.2 COCCC#N D71223 [1,1,0,0,0,0|1,0,1]=4 683 B5R0.2 COCCCBr F11235 [1,1,0,0,0,0|1,0,1]=4 684 B5R0.2 COCCCCl H11766 [1,1,0,0,0,0|1,0,1]=4 685 B5R0.2 COCCCN D81053 [1,1,0,0,0,0|1,0,1]=4 686 B5R0.2 COCCNN 72234 [1,1,0,0,0,0|2,0,0]=4 687 B5R0.2 COCCOC D81126 [1,1,0,0,0,0|2,0,0]=4 688 B5R0.2 COCCOC D83907 [1,1,0,0,0,0|2,0,0]=4 689 B5R0.2 COCCOC F16635 [1,1,0,0,0,0|2,0,0]=4 690 B5R0.2 COCCON D82747 [1,1,0,0,0,0|2,0,0]=4 691 B5R0.2 CSCCCO 79218 [1,1,0,0,0,0|0,0,2]=4 692 B5R0.2 CSCCC[NH3+] D91382 [1,1,0,0,0,0|1,0,1]=4 693 B5R0.2 C\C=C/CCC D90857 [1,1,0,0,0,0|1,0,0]=3 694 B5R0.2 ClCCCCBr F11271 [1,1,0,0,0,0|1,0,1]=4 695 B5R0.2 ClCCCCI A10998 [1,1,0,0,0,0|1,0,1]=4 696 B5R0.2 FCCCCBr D87758 [1,1,0,0,0,0|1,0,1]=4 697 B5R0.2 ICCCCI AC1274 [1,1,0,0,0,0|1,0,1]=4 698 B5R0.2 N#CCCCBr 35256 [1,1,0,0,0,0|1,0,1]=4 699 B5R0.2 N#CCCCCl 20443 [1,1,0,0,0,0|1,0,1]=4 700 B5R0.2 N#CCOC=O D95257 [1,1,0,0,0,0|1,0,1]=4 701 B5R0.2 NCCCCBr 24475 [1,1,0,0,0,0|1,0,1]=4 702 B5R0.2 NCCCCN F17678 [1,1,0,0,0,0|1,0,1]=4 703 B5R0.2 NCCCCN N11902 [1,1,0,0,0,0|1,0,1]=4 704 B5R0.2 NCCCCO 51530 [1,1,0,0,0,0|0,0,2]=4 705 B5R0.2 O=C=NCCCl D91119 [1,1,0,0,0,0|1,0,1]=4 706 B5R0.2 OCCCCBr 54526 [1,1,0,0,0,0|0,0,2]=4 707 B5R0.2 OCCCCCl F11085 [1,1,0,0,0,0|0,0,2]=4 708 B5R0.2 OCCCCI D81265 [1,1,0,0,0,0|0,0,2]=4 709 B7R0.2 C=C[C@H](C)OC(C)=O D88608 [0,2,0,0,0,0|0,0,2]=4 710 B7R0.2 CCC(=O)CC(C)=O 24687 [0,2,0,0,0,0|1,0,1]=4 711 B7R0.2 CCC(=O)OC(C)=O 27049 [0,2,0,0,0,0|1,0,1]=4 712 B7R0.2 CCC(C)CC(C)N 40016 [0,2,0,0,0,0|1,0,1]=4 713 B7R0.2 CCC(C)CC(C)N D88161 [0,2,0,0,0,0|1,0,1]=4 714 B7R0.2 CCN(C)CC(=O)O D97398 [0,2,0,0,0,0|1,0,0]=3 715 B7R0.2 CC[C@H](C)CC(=O)O 63956 [0,2,0,0,0,0|0,0,0]=2 716 B7R0.2 CC[C@H](C)CC(=O)O 63972 [0,2,0,0,0,0|0,0,0]=2 717 B7R0.2 CC[C@H](C)NC(N)=O D95824 [0,2,0,0,0,0|0,0,0]=2 718 B7R0.2 CC[C@H](N)CC(=O)O 52001 [0,2,0,0,0,0|1,0,0]=3 719 B7R0.2 CC[C@H](N)CC(=O)O 52002 [0,2,0,0,0,0|1,0,0]=3 720 B7R0.2 CC[C@H](N)CC(=O)O Y10914 [0,2,0,0,0,0|1,0,0]=3 721 B7R0.2 CC[C@H](N)CC(=O)O Y11199 [0,2,0,0,0,0|1,0,0]=3 722 B7R0.2 C[C@H](CCl)CN(C)C D71215 [0,2,0,0,0,0|1,0,1]=4 723 B7R0.2 C\C(C=O)=C/N(C)C O10882 [0,2,0,0,0,0|0,0,2]=4 724 B7R0.2 NC[C@@H](N)CC(=O)O D82928 [0,2,0,0,0,0|2,0,0]=4 725 B7R0.2 NC[C@@H](O)CC(=O)O 52129 [0,2,0,0,0,0|2,0,0]=4 726 B7R0.2 NC[C@@H](O)CC(=O)O 52130 [0,2,0,0,0,0|2,0,0]=4 727 B7R0.2 NC[C@@H](O)CC(=O)O AB3028 [0,2,0,0,0,0|2,0,0]=4 728 B7R0.2 N[C@H](CO)CC(=O)O 27226 [0,2,0,0,0,0|2,0,0]=4 729 B7R0.5 C#CC[C@H](N)C(=O)O 23587 [0,2,0,0,0,0|1,0,1]=4 730 B7R0.5 C#CC[C@H](N)C(=O)O A50291 [0,2,0,0,0,0|1,0,1]=4 731 B7R0.5 C#CC[C@H](N)C(=O)O O10166 [0,2,0,0,0,0|1,0,1]=4 732 B7R0.5 C#CC[C@H](N)C(=O)O S10337 [0,2,0,0,0,0|1,0,1]=4 733 B7R0.5 C=CC[C@H](C)C(=O)O P20511 [0,2,0,0,0,0|0,0,1]=3 734 B7R0.5 C=CC[C@H](N)C(=O)O 67600 [0,2,0,0,0,0|1,0,1]=4 735 B7R0.5 C=CC[C@H](N)C(=O)O H10160 [0,2,0,0,0,0|1,0,1]=4 736 B7R0.5 C=CC[C@H](N)C(=O)O O10661 [0,2,0,0,0,0|1,0,1]=4 737 B7R0.5 C=CC[C@H](N)C(=O)O T70065 [0,2,0,0,0,0|1,0,1]=4 738 B7R0.5 CCCN(C)C(=O)Cl AC2466 [0,2,0,0,0,0|1,0,0]=3 739 B7R0.5 CCC[C@H](C)C(=O)O D78086 [0,2,0,0,0,0|0,0,0]=2 740 B7R0.5 CCC[C@H](N)C(=O)O 27282 [0,2,0,0,0,0|1,0,0]=3 741 B7R0.5 CCC[C@H](N)C(=O)O 73286 [0,2,0,0,0,0|1,0,0]=3 742 B7R0.5 CCC[C@H](N)C(=O)O D70899 [0,2,0,0,0,0|1,0,0]=3 743 B7R0.5 CCOC(=O)C(=O)O C75898 [0,2,0,0,0,0|1,0,1]=4 744 B7R0.5 CCOC(=O)C(=O)[O-] D90598 [0,2,0,0,0,0|1,0,1]=4 745 B7R0.5 CCOC(=O)C(C)=O D72526 [0,2,0,0,0,0|1,0,1]=4 746 B7R0.5 CCOC(=O)C(N)=O C13633 [0,2,0,0,0,0|1,0,1]=4 747 B7R0.5 CC\C=C(/C)C(=O)O D78175 [0,2,0,0,0,0|0,0,1]=3 748 B7R0.5 COC[C@H](N)C(=O)O 23000 [0,2,0,0,0,0|1,0,0]=3 749 B7R0.5 COC[C@H](N)C(=O)O 23621 [0,2,0,0,0,0|1,0,0]=3 750 B7R0.5 COC[C@H](N)C(=O)O 25149 [0,2,0,0,0,0|1,0,0]=3 751 B7R0.5 COC[C@H](N)C(=O)O 52228 [0,2,0,0,0,0|1,0,0]=3 752 B7R0.5 COC[C@H](N)C(=O)O F10843 [0,2,0,0,0,0|1,0,0]=3 753 B7R0.5 CO\N=C(/C)C(=O)O D81198 [0,2,0,0,0,0|1,0,1]=4 754 B7R0.5 CSC[C@H](N)C(=O)O FD21238 [0,2,0,0,0,0|1,0,0]=3 755 B7R0.5 C[C@H](NC=O)C(=O)O T72666 [0,2,0,0,0,0|1,0,1]=4 756 B7R0.5 NCC[C@H](N)C(=O)O 71083 [0,2,0,0,0,0|1,0,0]=3 757 B7R0.5 NCC[C@H](N)C(=O)O FD1067 [0,2,0,0,0,0|1,0,0]=3 758 B7R0.5 NCC[C@H](N)C(=O)O FD1073 [0,2,0,0,0,0|1,0,0]=3 759 B7R0.5 NCC[C@H](O)C(=O)O 28622 [0,2,0,0,0,0|1,0,0]=3 760 B7R0.5 NCC[C@H](O)C(=O)O O11154 [0,2,0,0,0,0|1,0,0]=3 761 B7R0.5 N[C@@H](CCBr)C(=O)O FD1268 [0,2,0,0,0,0|1,0,0]=3 762 B7R0.5 N[C@@H](CCO)C(=O)O 27335 [0,2,0,0,0,0|1,0,0]=3 763 B7R0.5 N[C@@H](CCO)C(=O)O FD1121 [0,2,0,0,0,0|1,0,0]=3 764 B7R0.5 N[C@@H](CCO)C(=O)O FD1124 [0,2,0,0,0,0|1,0,0]=3 765 B7R0.7 C=CCN(C)CCO D83705 [0,2,0,0,0,0|2,0,0]=4 766 B7R0.7 CCC[C@H](C)CCO T71716 [0,2,0,0,0,0|0,0,2]=4 767 B7R0.7 CCO\C([O-])=C\C=O 95730 [0,2,0,0,0,0|1,0,1]=4 768 B7R0.10 CCC(=O)C(=O)CC D90906 [0,2,0,0,0,0|1,0,1]=4 769 B7R0.10 CCC(=O)C(=O)OC F16310 [0,2,0,0,0,0|1,0,1]=4 770 B7R0.10 CCC(=O)N(C)OC AR3350 [0,2,0,0,0,0|2,0,0]=4 771 B7R0.10 CCC(=O)[C@@H](O)CC D92050 [0,2,0,0,0,0|1,0,0]=3 772 B7R0.10 CCC(S)C(C)CO A10541 [0,2,0,0,0,0|0,0,2]=4 773 B7R0.10 CC[C@@H](C)[C@@H](N)CO AC7563 [0,2,0,0,0,0|0,0,2]=4 774 B7R0.10 CC[C@@H](C)[C@@H](N)CO FD21812 [0,2,0,0,0,0|0,0,2]=4 775 B7R0.10 CC[C@H](Br)C(=O)OC H11989 [0,2,0,0,0,0|1,0,0]=3 776 B7R0.10 CC[C@H](N)C(=O)OC 63264 [0,2,0,0,0,0|1,0,0]=3 777 B7R0.10 CC[C@H](N)C(=O)OC F11947 [0,2,0,0,0,0|1,0,0]=3 778 B7R0.10 CC[C@H](N)C(=O)OC H10859 [0,2,0,0,0,0|1,0,0]=3 779 B7R0.10 CC[C@H](O)C(=O)OC D94650 [0,2,0,0,0,0|1,0,0]=3 780 B7R0.10 CN[C@@H](C)C(=O)OC D84599 [0,2,0,0,0,0|1,0,0]=3 781 B7R0.10 CN[C@@H](C)C(=O)OC FD21060 [0,2,0,0,0,0|1,0,0]=3 782 B7R0.10 COC(=O)[C@@H](Br)CBr AB2902 [0,2,0,0,0,0|2,0,0]=4 783 B7R0.10 COC(=O)[C@@H](Br)CO D84458 [0,2,0,0,0,0|2,0,0]=4 784 B7R0.10 COC(=O)[C@@H](C)CBr D70325 [0,2,0,0,0,0|1,0,0]=3 785 B7R0.10 COC(=O)[C@@H](C)CN E72583 [0,2,0,0,0,0|1,0,0]=3 786 B7R0.10 COC(=O)[C@@H](C)CO F12962 [0,2,0,0,0,0|1,0,0]=3 787 B7R0.10 COC(=O)[C@@H](C)CO TD8064 [0,2,0,0,0,0|1,0,0]=3 788 B7R0.10 COC(=O)[C@@H](F)CO 36756 [0,2,0,0,0,0|2,0,0]=4 789 B7R0.10 COC(=O)[C@@H](N)CCl FD3091 [0,2,0,0,0,0|2,0,0]=4 790 B7R0.10 COC(=O)[C@@H](N)CCl O11861 [0,2,0,0,0,0|2,0,0]=4 791 B7R0.10 COC(=O)[C@@H](N)CN D83300 [0,2,0,0,0,0|2,0,0]=4 792 B7R0.10 COC(=O)[C@@H](N)CO 20054 [0,2,0,0,0,0|2,0,0]=4 793 B7R0.10 COC(=O)[C@@H](N)CO 20056 [0,2,0,0,0,0|2,0,0]=4 794 B7R0.10 COC(=O)[C@@H](N)CO 39397 [0,2,0,0,0,0|2,0,0]=4 795 B7R0.10 COC(=O)[C@@H](N)CO AB7436 [0,2,0,0,0,0|2,0,0]=4 796 B7R0.10 COC(=O)[C@@H](N)CS 27842 [0,2,0,0,0,0|2,0,0]=4 797 B7R0.10 COC(=O)[C@@H](N)CS FD21234 [0,2,0,0,0,0|2,0,0]=4 798 B7R0.10 COC(=O)[C@@H](N)CS H10905 [0,2,0,0,0,0|2,0,0]=4 799 B7R0.10 COC(=O)[C@@H](O)CO 24991 [0,2,0,0,0,0|2,0,0]=4 800 B7R0.10 COC(=O)[C@H](C)OC AT18834 [0,2,0,0,0,0|1,0,0]=3 801 B7R0.10 CON(C)C(=O)CCl 84008 [0,2,0,0,0,0|2,0,0]=4 802 B7R0.10 NNC(=O)[C@@H](N)CO F10936 [0,2,0,0,0,0|2,0,0]=4 803 B7R0.11 C=C[Si](C)(C)OCC 23153 [0,2,0,0,0,0|1,1,0]=4 804 B7R0.11 CC(C)(CO)CCO W19543 [0,2,0,0,0,0|0,0,2]=4 805 B7R0.12 CNCC(OC)OC 67627 [0,2,0,0,0,0|2,0,0]=4 806 B7R0.12 COC(CCBr)OC 28799 [0,2,0,0,0,0|2,0,0]=4 807 B7R0.12 COC(CSC)OC F15987 [0,2,0,0,0,0|2,0,0]=4 808 B7R0.12 COCC(OC)OC A10903 [0,2,0,0,0,0|2,0,0]=4 809 B7R0.13 C#CC(C)(C)C(=O)O 80217 [0,2,0,0,0,0|0,0,2]=4 810 B7R0.13 CC(C)(CCl)C(=O)O D84180 [0,2,0,0,0,0|1,0,0]=3 811 B7R0.13 CC(C)(CF)C(=O)O FD10572 [0,2,0,0,0,0|1,0,0]=3 812 B7R0.13 CC(C)(CN)C(=O)O 32394 [0,2,0,0,0,0|1,0,0]=3 813 B7R0.13 CC(C)(CN)C(N)=O 51122 [0,2,0,0,0,0|1,0,0]=3 814 B7R0.13 CC(C)(CO)C(=O)O AC7895 [0,2,0,0,0,0|1,0,0]=3 815 B7R0.13 CCC(C)(C)C(=O)Cl A10688 [0,2,0,0,0,0|0,0,0]=2 816 B7R0.13 CCC(C)(C)C(=O)O 28824 [0,2,0,0,0,0|0,0,0]=2 817 B7R0.13 CCC(F)(F)C(=O)O C90211 [0,2,0,0,0,0|1,0,0]=3 818 B7R0.13 CC[C@](C)(N)C(=O)O 28050 [0,2,0,0,0,0|0,0,0]=2 819 B7R0.13 CC[C@](C)(N)C(=O)O F12358 [0,2,0,0,0,0|0,0,0]=2 820 B7R0.13 CC[C@](C)(O)C(=O)O W11991 [0,2,0,0,0,0|0,0,0]=2 821 B7R0.13 CNC(C)(C)C(=O)O T72178 [0,2,0,0,0,0|1,0,0]=3 822 B7R0.13 COC(C)(C)C(=O)O 28124 [0,2,0,0,0,0|1,0,0]=3 823 B7R0.13 C[C@](O)(CBr)C(=O)O 24569 [0,2,0,0,0,0|1,0,0]=3 824 B7R0.15 CCC(CC)C(=O)[O-] RB3137 [0,2,0,0,0,0|0,0,0]=2 825 B7R0.15 CCC(CC)C(C)=O N12324 [0,2,0,0,0,0|0,0,0]=2 826 B7R0.15 CCN(CC)C(=S)S D89664 [0,2,0,0,0,0|1,1,0]=4 827 B7R0.15 CCN(CC)C(=S)[S-] D78053 [0,2,0,0,0,0|1,1,0]=4 828 B7R0.15 CCN(CC)C(=S)[S-] D89663 [0,2,0,0,0,0|1,1,0]=4 829 B7R0.15 CCN(CC)C(=S)[S-] D95253 [0,2,0,0,0,0|1,1,0]=4 830 B7R0.15 CCN(CC)C(C)=O H11276 [0,2,0,0,0,0|1,0,0]=3 831 B7R0.15 CCN(CC)C(N)=O D89884 [0,2,0,0,0,0|1,0,0]=3 832 B7R0.15 CCN(N=O)C(C)C D80853 [0,2,0,0,0,0|2,0,0]=4 833 B7R0.15 CN[C@@H](CO)C(=O)O D97539 [0,2,0,0,0,0|1,0,0]=3 834 B7R0.15 O=C(O)C(CBr)CBr S10906 [0,2,0,0,0,0|1,0,0]=3 835 B7R0.16 CC(=O)C(C)C(C)=O D84195 [0,2,0,0,0,0|0,0,1]=3 836 B7R0.16 CC(=O)C(Cl)C(C)=O D89382 [0,2,0,0,0,0|1,0,1]=4 837 B7R0.16 CC(C(=O)O)C(=O)O AC1639 [0,2,0,0,0,0|1,0,1]=4 838 B7R0.16 CC(C)C(=O)C(=O)O 31009 [0,2,0,0,0,0|1,0,1]=4 839 B7R0.16 CC(C)C(=O)C(=O)[O-] O12076 [0,2,0,0,0,0|1,0,1]=4 840 B7R0.16 CC(C)[C@H](Br)C(=O)O A10761 [0,2,0,0,0,0|1,0,0]=3 841 B7R0.16 CC(C)[C@H](Br)C(=O)O FD1208 [0,2,0,0,0,0|1,0,0]=3 842 B7R0.16 CC(C)[C@H](N)C(=O)O AC7511 [0,2,0,0,0,0|1,0,0]=3 843 B7R0.16 CC(C)[C@H](N)C(N)=O 35750 [0,2,0,0,0,0|1,0,0]=3 844 B7R0.16 CC(C)[C@H](N)C(N)=O F14574 [0,2,0,0,0,0|1,0,0]=3 845 B7R0.16 CC(C)[C@H](O)C(=O)O C10550 [0,2,0,0,0,0|1,0,0]=3 846 B7R0.16 CC(C)[C@H](O)C(=O)O F19720 [0,2,0,0,0,0|1,0,0]=3 847 B7R0.16 CC(C)[C@H](O)C(=O)O S12088 [0,2,0,0,0,0|1,0,0]=3 848 B7R0.16 CC(O)C(N)C(=O)O 39304 [0,2,0,0,0,0|1,0,0]=3 849 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O 73726 [0,2,0,0,0,0|1,0,0]=3 850 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O AC7878 [0,2,0,0,0,0|1,0,0]=3 851 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O D95822 [0,2,0,0,0,0|1,0,0]=3 852 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O AC8031 [0,2,0,0,0,0|1,0,0]=3 853 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 20600 [0,2,0,0,0,0|1,0,0]=3 854 B7R0.16 C[C@H](O)[C@H](N)C(=O)O CX1250 [0,2,0,0,0,0|1,0,0]=3 855 B7R0.18 CCC(Br)(CC)CC A11322 [0,2,0,0,0,0|1,0,1]=4 856 B7R0.18 CCC(N)(CO)CO D71113 [0,2,0,0,0,0|0,0,2]=4 857 B5R1.2 BrC1CCC1 23146 [1,0,0,1,0,0|1,0,0]=3 858 B5R1.2 BrC1CNC1 70950 [1,0,0,1,0,0|2,0,0]=4 859 B5R1.2 BrC1COC1 CS1302 [1,0,0,1,0,0|2,0,0]=4 860 B5R1.2 C=C1CCC1 90960 [1,0,0,1,0,0|0,0,1]=3 861 B5R1.2 CC1CNC1 80306 [1,0,0,1,0,0|1,0,1]=4 862 B5R1.2 C[C@H]1CCN1 86769 [1,0,0,1,0,0|1,0,0]=3 863 B5R1.2 IC1COC1 66502 [1,0,0,1,0,0|2,0,0]=4 864 B5R1.2 NC1CCC1 51600 [1,0,0,1,0,0|1,0,0]=3 865 B5R1.2 NC1CCC1 F10463 [1,0,0,1,0,0|1,0,0]=3 866 B5R1.2 NC1CNC1 SC3251 [1,0,0,1,0,0|2,0,0]=4 867 B5R1.2 NC1COC1 66129 [1,0,0,1,0,0|2,0,0]=4 868 B5R1.2 NC1COC1 CS1335 [1,0,0,1,0,0|2,0,0]=4 869 B5R1.2 O=C1CCC1 24502 [1,0,0,1,0,0|0,0,1]=3 870 B5R1.2 O=C1CCN1 52806 [1,0,0,1,0,0|1,0,1]=4 871 B5R1.2 O=C1CCO1 AT19319 [1,0,0,1,0,0|1,0,1]=4 872 B5R1.2 O=C1CNC1 51063 [1,0,0,1,0,0|1,0,1]=4 873 B5R1.2 O=C1COC1 66386 [1,0,0,1,0,0|1,0,1]=4 874 B5R1.2 O=C1CSC1 BL008272 [1,0,0,1,0,0|1,0,1]=4 875 B5R1.2 OC1CCC1 59166 [1,0,0,1,0,0|0,0,1]=3 876 B5R1.2 OC1CNC1 52824 [1,0,0,1,0,0|1,0,1]=4 877 B5R1.2 OC1COC1 66387 [1,0,0,1,0,0|1,0,1]=4 878 B5R1.2 OC1CSC1 P17229 [1,0,0,1,0,0|1,0,1]=4 879 B5R1.3 BrCC1CC1 23011 [1,0,0,1,0,0|1,0,1]=4 880 B5R1.3 BrC[C@H]1CO1 D87836 [1,0,0,1,0,0|1,0,1]=4 881 B5R1.3 C#CC1CC1 F15427 [1,0,0,1,0,0|1,0,1]=4 882 B5R1.3 C=C[C@@H]1CO1 D90487 [1,0,0,1,0,0|2,0,0]=4 883 B5R1.3 CC[C@H]1CO1 A11382 [1,0,0,1,0,0|0,0,1]=3 884 B5R1.3 CNC1CC1 83251 [1,0,0,1,0,0|1,0,1]=4 885 B5R1.3 CNC1CC1 BL006056 [1,0,0,1,0,0|1,0,1]=4 886 B5R1.3 ClCC1CC1 58186 [1,0,0,1,0,0|1,0,1]=4 887 B5R1.3 ClC[C@H]1CO1 37930 [1,0,0,1,0,0|1,0,1]=4 888 B5R1.3 NCC1CC1 F11902 [1,0,0,1,0,0|1,0,1]=4 889 B5R1.3 O=CC1CC1 82833 [1,0,0,1,0,0|0,0,0]=2 890 B5R1.3 OC[C@H]1CO1 23077 [1,0,0,1,0,0|1,0,1]=4 891 B5R1.3 OC[C@H]1CO1 A10767 [1,0,0,1,0,0|1,0,1]=4 892 B5R1.3 OC[C@H]1CO1 H11320 [1,0,0,1,0,0|1,0,1]=4 893 B5R1.4 N[C@@H]1C[C@@H]1F P19427 [1,0,0,1,0,0|2,0,0]=4 894 B5R1.5 CC1(C)CO1 75298 [1,0,0,1,0,0|0,0,2]=4 895 B5R1.5 CC1(N)CC1 26732 [1,0,0,1,0,0|1,0,0]=3 896 B5R1.1 C1=CCNC1 23121 [1,0,0,1,0,0|2,0,0]=4 897 B5R1.1 C1=CCNC1 39302 [1,0,0,1,0,0|2,0,0]=4 898 B5R1.1 C1=CCOC1 F11214 [1,0,0,1,0,0|2,0,0]=4 899 B5R1.1 C1CCNC1 A12343 [1,0,0,1,0,0|1,0,1]=4 900 B5R1.1 C1CCNC1 D95438 [1,0,0,1,0,0|1,0,1]=4 901 B5R1.1 C1CCOC1 D97750 [1,0,0,1,0,0|0,0,2]=4 902 B5R1.1 C1CNOC1 72098 [1,0,0,1,0,0|1,0,1]=4 903 B7R1.1 BrCC1CCCC1 54494 [0,1,0,1,0,0|1,0,1]=4 904 B7R1.1 BrC[C@H]1CCCO1 P10030 [0,1,0,1,0,0|1,0,1]=4 905 B7R1.1 C#CC1CCCC1 F16298 [0,1,0,1,0,0|1,0,1]=4 906 B7R1.1 CCC1=CCC=C1 F14114 [0,1,0,1,0,0|1,0,1]=4 907 B7R1.1 CNC1CCCC1 F20064 [0,1,0,1,0,0|1,0,1]=4 908 B7R1.1 CN[C@H]1CCNC1 22848 [0,1,0,1,0,0|1,0,1]=4 909 B7R1.1 CN[C@H]1CCNC1 71156 [0,1,0,1,0,0|1,0,1]=4 910 B7R1.1 CN[C@H]1CCOC1 P10528 [0,1,0,1,0,0|0,0,2]=4 911 B7R1.1 CN[C@H]1CCOC1 P10858 [0,1,0,1,0,0|0,0,2]=4 912 B7R1.1 CO[C@H]1CCNC1 27715 [0,1,0,1,0,0|1,0,1]=4 913 B7R1.1 CO[C@H]1CCNC1 63946 [0,1,0,1,0,0|1,0,1]=4 914 B7R1.1 CO[C@H]1CCNC1 63947 [0,1,0,1,0,0|1,0,1]=4 915 B7R1.1 CO[C@H]1CCNC1 P10861 [0,1,0,1,0,0|1,0,1]=4 916 B7R1.1 ClC[C@H]1CCCO1 D78464 [0,1,0,1,0,0|1,0,1]=4 917 B7R1.1 ICC1CCCC1 53338 [0,1,0,1,0,0|1,0,1]=4 918 B7R1.1 IC[C@H]1CCOC1 P10359 [0,1,0,1,0,0|0,0,2]=4 919 B7R1.1 N#CC1CCCC1 35375 [0,1,0,1,0,0|1,0,1]=4 920 B7R1.1 N#C[C@@H]1CCCN1 37677 [0,1,0,1,0,0|1,0,1]=4 921 B7R1.1 N#C[C@@H]1CCCN1 37679 [0,1,0,1,0,0|1,0,1]=4 922 B7R1.1 N#C[C@H]1CCOC1 71748 [0,1,0,1,0,0|1,0,1]=4 923 B7R1.1 NCC1CCCC1 52183 [0,1,0,1,0,0|1,0,1]=4 924 B7R1.1 NC[C@H]1CCCN1 36336 [0,1,0,1,0,0|1,0,1]=4 925 B7R1.1 NC[C@H]1CCCN1 38156 [0,1,0,1,0,0|1,0,1]=4 926 B7R1.1 NC[C@H]1CCOC1 37315 [0,1,0,1,0,0|0,0,2]=4 927 B7R1.1 NC[C@H]1CCOC1 SC2551 [0,1,0,1,0,0|0,0,2]=4 928 B7R1.1 NNC1CCCC1 AB1370 [0,1,0,1,0,0|2,0,0]=4 929 B7R1.1 O=CC1CCCC1 H11353 [0,1,0,1,0,0|0,0,0]=2 930 B7R1.1 O=CN1CCCC1 D83491 [0,1,0,1,0,0|1,0,0]=3 931 B7R1.1 O=C[C@H]1CCOC1 I10170 [0,1,0,1,0,0|0,0,0]=2 932 B7R1.1 O=NN1CCCC1 D82025 [0,1,0,1,0,0|2,0,0]=4 933 B7R1.1 OCC1CC=CC1 23897 [0,1,0,1,0,0|2,0,0]=4 934 B7R1.1 OCC1CCCC1 23321 [0,1,0,1,0,0|0,0,2]=4 935 B7R1.1 OC[C@H]1CCCN1 11146 [0,1,0,1,0,0|0,0,2]=4 936 B7R1.1 OC[C@H]1CCCN1 11148 [0,1,0,1,0,0|0,0,2]=4 937 B7R1.1 OC[C@H]1CCCN1 F10903 [0,1,0,1,0,0|0,0,2]=4 938 B7R1.1 OC[C@H]1CCCO1 D77646 [0,1,0,1,0,0|0,0,2]=4 939 B7R1.1 OC[C@H]1CCCO1 W18447 [0,1,0,1,0,0|0,0,2]=4 940 B7R1.1 OC[C@H]1CCNC1 25702 [0,1,0,1,0,0|0,0,2]=4 941 B7R1.1 OC[C@H]1CCNC1 62385 [0,1,0,1,0,0|0,0,2]=4 942 B7R1.1 OC[C@H]1CCNC1 62386 [0,1,0,1,0,0|0,0,2]=4 943 B7R1.1 OC[C@H]1CCNC1 62387 [0,1,0,1,0,0|0,0,2]=4 944 B7R1.1 OC[C@H]1CCOC1 83670 [0,1,0,1,0,0|0,0,2]=4 945 B7R1.2 CC1=CC(=O)CC1 H10654 [0,1,0,1,0,0|0,0,1]=3 946 B7R1.2 CC1CCC(C)N1 D96806 [0,1,0,1,0,0|1,0,1]=4 947 B7R1.2 CC1COS(=O)O1 D91602 [0,1,0,1,0,0|2,0,0]=4 948 B7R1.2 C[C@@H]1CNC(=O)C1 P10078 [0,1,0,1,0,0|1,0,0]=3 949 B7R1.2 C[C@H]1CCC(=O)C1 F10505 [0,1,0,1,0,0|0,0,0]=2 950 B7R1.2 C[C@H]1CCC(=O)N1 D72848 [0,1,0,1,0,0|0,0,0]=2 951 B7R1.2 C[C@H]1CCC(=O)O1 P20539 [0,1,0,1,0,0|0,0,0]=2 952 B7R1.2 C[C@H]1COC(=O)O1 28658 [0,1,0,1,0,0|1,0,0]=3 953 B7R1.2 N[C@@H]1CNC(=O)C1 38799 [0,1,0,1,0,0|2,0,0]=4 954 B7R1.2 N[C@@H]1CNC(=O)C1 SC5061 [0,1,0,1,0,0|2,0,0]=4 955 B7R1.2 N[C@@H]1COC(=O)C1 FD1172 [0,1,0,1,0,0|2,0,0]=4 956 B7R1.2 O=C1CCC(=O)C1 23085 [0,1,0,1,0,0|1,0,1]=4 957 B7R1.2 O=C1CCC(=O)O1 D78120 [0,1,0,1,0,0|1,0,1]=4 958 B7R1.2 O=C1C[C@H](O)CN1 26280 [0,1,0,1,0,0|2,0,0]=4 959 B7R1.2 O=C1C[C@H](O)CN1 62393 [0,1,0,1,0,0|2,0,0]=4 960 B7R1.2 O=C1C[C@H](O)CN1 62394 [0,1,0,1,0,0|2,0,0]=4 961 B7R1.2 O=C1C[C@H](O)CO1 H11711 [0,1,0,1,0,0|2,0,0]=4 962 B7R1.2 O=C1OC[C@H](Cl)O1 C13865 [0,1,0,1,0,0|2,0,0]=4 963 B7R1.2 O=C1OC[C@H](F)O1 FD2018 [0,1,0,1,0,0|2,0,0]=4 964 B7R1.3 Br[C@@H]1C=CCCC1 25070 [0,1,0,1,0,0|2,0,0]=4 965 B7R1.3 CC1=CCCCC1 H10759 [0,1,0,1,0,0|1,0,1]=4 966 B7R1.3 CC1=CCCNC1 39250 [0,1,0,1,0,0|1,0,1]=4 967 B7R1.3 CC1=CCNCC1 39249 [0,1,0,1,0,0|1,0,1]=4 968 B7R1.3 CC1SCCCS1 D75611 [0,1,0,1,0,0|2,0,0]=4 969 B7R1.3 C[C@H]1CCCCN1 64251 [0,1,0,1,0,0|1,0,1]=4 970 B7R1.3 C[C@H]1CCCCN1 64253 [0,1,0,1,0,0|1,0,1]=4 971 B7R1.3 C[C@H]1CCCNC1 79119 [0,1,0,1,0,0|1,0,1]=4 972 B7R1.3 C[C@H]1CCCNC1 N10739 [0,1,0,1,0,0|1,0,1]=4 973 B7R1.3 C[C@H]1CNCCN1 29363 [0,1,0,1,0,0|1,0,1]=4 974 B7R1.3 C[C@H]1CNCCN1 29364 [0,1,0,1,0,0|1,0,1]=4 975 B7R1.3 C[C@H]1CNCCN1 29365 [0,1,0,1,0,0|1,0,1]=4 976 B7R1.3 C[C@H]1CNCCN1 29366 [0,1,0,1,0,0|1,0,1]=4 977 B7R1.3 C[C@H]1CNCCO1 27675 [0,1,0,1,0,0|1,0,1]=4 978 B7R1.3 C[C@H]1CNCCO1 F13092 [0,1,0,1,0,0|1,0,1]=4 979 B7R1.3 C[C@H]1COCCN1 24436 [0,1,0,1,0,0|0,0,2]=4 980 B7R1.3 C[C@H]1COCCN1 25281 [0,1,0,1,0,0|0,0,2]=4 981 B7R1.3 C[C@H]1COCCN1 36208 [0,1,0,1,0,0|0,0,2]=4 982 B7R1.3 C[C@H]1COCCN1 39286 [0,1,0,1,0,0|0,0,2]=4 983 B7R1.3 C[C@H]1COCCN1 63476 [0,1,0,1,0,0|0,0,2]=4 984 B7R1.3 O[C@@H]1C=CCCC1 59596 [0,1,0,1,0,0|2,0,0]=4 985 B7R1.3 O[C@@H]1CC=CCC1 D83542 [0,1,0,1,0,0|2,0,0]=4 986 B7R1.4 C=C1CCOC1=O FD18014 [0,1,0,1,0,0|0,0,2]=4 987 B7R1.4 CC1OCCC1S AT13652 [0,1,0,1,0,0|0,1,1]=4 988 B7R1.4 CN1CCCC1=O D78116 [0,1,0,1,0,0|1,0,0]=3 989 B7R1.4 CN1CCCC1=S F16372 [0,1,0,1,0,0|1,1,0]=4 990 B7R1.4 CN1CCOC1=O 70761 [0,1,0,1,0,0|1,0,0]=3 991 B7R1.4 CN1N=CCC1=O O10424 [0,1,0,1,0,0|1,0,1]=4 992 B7R1.4 C[C@@H]1OCCC1=O O10840 [0,1,0,1,0,0|0,0,0]=2 993 B7R1.4 C[C@@H]1SCCC1=O AC7518 [0,1,0,1,0,0|0,0,0]=2 994 B7R1.4 C[C@H]1CCCC1=O 29606 [0,1,0,1,0,0|0,0,0]=2 995 B7R1.4 C[C@H]1CCOC1=O D70164 [0,1,0,1,0,0|0,0,0]=2 996 B7R1.4 NN1CCCC1=O 67417 [0,1,0,1,0,0|2,0,0]=4 997 B7R1.4 N[C@H]1CCNC1=O 51275 [0,1,0,1,0,0|1,0,0]=3 998 B7R1.4 N[C@H]1CCNC1=O F31053 [0,1,0,1,0,0|1,0,0]=3 999 B7R1.4 N[C@H]1CCOC1=O 28853 [0,1,0,1,0,0|1,0,0]=3 1000 B7R1.4 N[C@H]1CCOC1=O F14759 [0,1,0,1,0,0|1,0,0]=3 1001 B7R1.4 N[C@H]1CCOC1=O FD1139 [0,1,0,1,0,0|1,0,0]=3 1002 B7R1.4 N[C@H]1CCOC1=O FD1142 [0,1,0,1,0,0|1,0,0]=3 1003 B7R1.4 N[C@H]1CCOC1=O W12226 [0,1,0,1,0,0|1,0,0]=3 1004 B7R1.4 N[C@H]1CCSC1=O F17227 [0,1,0,1,0,0|1,0,0]=3 1005 B7R1.4 N[C@H]1CONC1=O 34883 [0,1,0,1,0,0|2,0,0]=4 1006 B7R1.4 N[C@H]1CONC1=O 50854 [0,1,0,1,0,0|2,0,0]=4 1007 B7R1.4 O=C1CCC=C1Br D82390 [0,1,0,1,0,0|1,0,1]=4 1008 B7R1.4 O=C1CCC=C1O 25221 [0,1,0,1,0,0|1,0,1]=4 1009 B7R1.4 O=C1CCC[C@@H]1Cl F10995 [0,1,0,1,0,0|1,0,0]=3 1010 B7R1.4 O=C1NCC[C@@H]1O 25307 [0,1,0,1,0,0|1,0,0]=3 1011 B7R1.4 O=C1NCC[C@@H]1O 27245 [0,1,0,1,0,0|1,0,0]=3 1012 B7R1.4 O=C1NCC[C@@H]1O 68731 [0,1,0,1,0,0|1,0,0]=3 1013 B7R1.4 O=C1OCC[C@@H]1Br H10671 [0,1,0,1,0,0|1,0,0]=3 1014 B7R1.4 O=C1OCC[C@@H]1O A12215 [0,1,0,1,0,0|1,0,0]=3 1015 B7R1.4 O=C1OCC[C@@H]1O T72635 [0,1,0,1,0,0|1,0,0]=3 1016 B7R1.6 CCOC1CNC1 25335 [0,1,0,1,0,0|1,0,1]=4 1017 B7R1.6 COC[C@H]1CCN1 P13481 [0,1,0,1,0,0|2,0,0]=4 1018 B7R1.6 COC[C@H]1CCN1 P14494 [0,1,0,1,0,0|2,0,0]=4 1019 B7R1.6 NNCC1CCC1 D93648 [0,1,0,1,0,0|1,0,1]=4 1020 B7R1.10 CN1CC(CO)C1 P15220 [0,1,0,1,0,0|0,0,2]=4 1021 B7R1.10 N#CC1CC(=O)C1 84170 [0,1,0,1,0,0|1,0,1]=4 1022 B7R1.10 N#CC1CC(O)C1 P15374 [0,1,0,1,0,0|1,0,1]=4 1023 B7R1.10 NC1CC(CO)C1 37213 [0,1,0,1,0,0|0,0,2]=4 1024 B7R1.10 NCC1CC(=O)C1 38380 [0,1,0,1,0,0|1,0,0]=3 1025 B7R1.10 NC[C@H]1C[C@@H](O)C1 37658 [0,1,0,1,0,0|1,0,1]=4 1026 B7R1.10 NC[C@H]1C[C@H](F)C1 38650 [0,1,0,1,0,0|1,0,1]=4 1027 B7R1.10 O=C1CC(CO)C1 P11065 [0,1,0,1,0,0|1,0,0]=3 1028 B7R1.10 OCC1CC(Cl)C1 38986 [0,1,0,1,0,0|0,0,2]=4 1029 B7R1.25 C=CC1(O)COC1 69112 [0,1,0,1,0,0|2,0,0]=4 1030 B7R1.25 CC1(C#N)CNC1 53347 [0,1,0,1,0,0|1,0,1]=4 1031 B7R1.25 CC1(C=O)COC1 32887 [0,1,0,1,0,0|0,0,0]=2 1032 B7R1.25 CC1(CBr)CCC1 P19189 [0,1,0,1,0,0|1,0,1]=4 1033 B7R1.25 CC1(CBr)COC1 35403 [0,1,0,1,0,0|1,0,1]=4 1034 B7R1.25 CC1(CCl)COC1 P10201 [0,1,0,1,0,0|1,0,1]=4 1035 B7R1.25 CC1(CI)COC1 30624 [0,1,0,1,0,0|1,0,1]=4 1036 B7R1.25 CC1(CN)CCC1 38631 [0,1,0,1,0,0|1,0,1]=4 1037 B7R1.25 CC1(CN)COC1 66391 [0,1,0,1,0,0|1,0,1]=4 1038 B7R1.25 CC1(CO)COC1 59847 [0,1,0,1,0,0|0,0,2]=4 1039 B7R1.25 CCC1(N)CCC1 D79212 [0,1,0,1,0,0|1,0,1]=4 1040 B7R1.25 CCC1(N)CNC1 P17702 [0,1,0,1,0,0|1,0,1]=4 1041 B7R1.25 CCC1(O)CNC1 54091 [0,1,0,1,0,0|1,0,1]=4 1042 B7R1.25 COC1(C)CNC1 37157 [0,1,0,1,0,0|2,0,0]=4 1043 B7R1.25 N#CC1(N)CCC1 F30101 [0,1,0,1,0,0|1,0,1]=4 1044 B7R1.25 NC1(CO)CCC1 37739 [0,1,0,1,0,0|0,0,2]=4 1045 B7R1.12 O=C(O)C1CC1F CS2163 [0,1,0,1,0,0|1,0,0]=3 1046 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F CS1221 [0,1,0,1,0,0|1,0,0]=3 1047 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F CS1224 [0,1,0,1,0,0|1,0,0]=3 1048 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F CS2019 [0,1,0,1,0,0|1,0,0]=3 1049 B7R1.12 O=C(O)[C@H]1C[C@@H]1F CS1503 [0,1,0,1,0,0|1,0,0]=3 1050 B7R1.18 CC(=O)C1CCC1 P15299 [0,1,0,1,0,0|0,0,0]=2 1051 B7R1.18 C[C@H](O)C1CCC1 24983 [0,1,0,1,0,0|0,0,2]=4 1052 B7R1.18 C[C@H](O)C1CCC1 P18048 [0,1,0,1,0,0|0,0,2]=4 1053 B7R1.18 N=C(N)C1CCC1 29597 [0,1,0,1,0,0|1,0,0]=3 1054 B7R1.18 NC(=O)C1CNC1 27669 [0,1,0,1,0,0|1,0,0]=3 1055 B7R1.18 NC(=O)C1CNC1 37074 [0,1,0,1,0,0|1,0,0]=3 1056 B7R1.18 O=C(Cl)C1CCC1 D87747 [0,1,0,1,0,0|0,0,0]=2 1057 B7R1.18 O=C(O)C1CCC1 59526 [0,1,0,1,0,0|0,0,0]=2 1058 B7R1.18 O=C(O)C1CNC1 56245 [0,1,0,1,0,0|1,0,0]=3 1059 B7R1.18 O=C(O)C1CNC1 67857 [0,1,0,1,0,0|1,0,0]=3 1060 B7R1.18 O=C(O)[C@@H]1CCN1 20950 [0,1,0,1,0,0|1,0,0]=3 1061 B7R1.18 O=C(O)[C@@H]1CCN1 20951 [0,1,0,1,0,0|1,0,0]=3 1062 B7R1.18 O=C(O)[C@@H]1CCN1 24715 [0,1,0,1,0,0|1,0,0]=3 1063 B7R1.18 O=C(O)[C@@H]1CCN1 57406 [0,1,0,1,0,0|1,0,0]=3 1064 B7R1.18 O=C(O)[C@@H]1CCN1 66104 [0,1,0,1,0,0|1,0,0]=3 1065 B7R1.18 OB(O)C1CCC1 35984 [0,1,0,1,0,0|1,0,1]=4 1066 B7R1.19 CC1(C(=O)Cl)CC1 P11176 [0,1,0,1,0,0|0,0,0]=2 1067 B7R1.19 CC1(C(=O)O)CC1 37829 [0,1,0,1,0,0|0,0,0]=2 1068 B7R1.19 CC1(C(N)=O)CC1 F52103 [0,1,0,1,0,0|0,0,0]=2 1069 B7R1.19 NC1(C(=O)O)CC1 50766 [0,1,0,1,0,0|1,0,0]=3 1070 B7R1.19 NC1(C(=O)O)CC1 83039 [0,1,0,1,0,0|1,0,0]=3 1071 B7R1.19 O=C(O)C1(Br)CC1 Y10428 [0,1,0,1,0,0|1,0,0]=3 1072 B7R1.19 O=C(O)C1(F)CC1 CS1878 [0,1,0,1,0,0|1,0,0]=3 1073 B7R1.19 O=C(O)C1(O)CC1 90643 [0,1,0,1,0,0|1,0,0]=3 1074 B7R1.23 CC1(C)C[C@@H]1C#N 39301 [0,1,0,1,0,0|1,0,1]=4 1075 B7R1.14 CC1(C)CCNC1 AB7085 [0,1,0,1,0,0|1,0,1]=4 1076 B7R1.14 CC1(O)CCCC1 35177 [0,1,0,1,0,0|1,0,1]=4 1077 B7R1.14 C[C@]1(O)CCNC1 37166 [0,1,0,1,0,0|1,0,1]=4 1078 B7R1.14 C[C@]1(O)CCNC1 72101 [0,1,0,1,0,0|1,0,1]=4 1079 B7R1.29 N#CC1(CN)CC1 52493 [0,1,0,1,0,0|1,0,1]=4 1080 B7R1.29 NCC1(CO)CC1 F20219 [0,1,0,1,0,0|0,0,2]=4 1081 B7R1.29 OCC1(CO)CC1 87294 [0,1,0,1,0,0|0,0,2]=4 1082 B7R2.13 C1NCC2CC12 80416 [0,0,0,2,0,0|1,0,1]=4