0 B4R0.1 C#CC(=O)O F10329 [0,0,0,0,0,0|2,0,2]=4 1 B4R0.1 C#CC(C)=O F52495 [0,0,0,0,0,0|1,0,3]=4 2 B4R0.1 C#CC(C)C 22832 [0,0,0,0,0,0|2,0,1]=3 3 B4R0.1 C#C[C@H](C)N P17981 [0,0,0,0,0,0|2,0,1]=3 4 B4R0.1 C#C[C@H](C)O 55689 [0,0,0,0,0,0|1,0,1]=2 5 B4R0.1 C#C[C@H](C)O F17654 [0,0,0,0,0,0|1,0,1]=2 6 B4R0.1 C=C(Br)CBr F15445 [0,0,0,0,0,0|2,0,2]=4 7 B4R0.1 C=C(Br)CO D84296 [0,0,0,0,0,0|2,0,2]=4 8 B4R0.1 C=C(C)C=O H10713 [0,0,0,0,0,0|2,0,2]=4 9 B4R0.1 C=C(C)CBr 29319 [0,0,0,0,0,0|2,0,1]=3 10 B4R0.1 C=C(C)CN 29496 [0,0,0,0,0,0|1,0,1]=2 11 B4R0.1 C=C(C)CO H10780 [0,0,0,0,0,0|2,0,1]=3 12 B4R0.1 C=C(Cl)CCl D97733 [0,0,0,0,0,0|2,0,2]=4 13 B4R0.1 C=C[C@H](C)O W13854 [0,0,0,0,0,0|1,0,1]=2 14 B4R0.1 C=NN(C)C T72047 [0,0,0,0,0,0|4,0,0]=4 15 B4R0.1 CC(=N)NO 74820 [0,0,0,0,0,0|3,0,1]=4 16 B4R0.1 CC(=O)CBr 76485 [0,0,0,0,0,0|1,0,2]=3 17 B4R0.1 CC(=O)CN 24448 [0,0,0,0,0,0|0,0,2]=2 18 B4R0.1 CC(=O)NBr 70825 [0,0,0,0,0,0|2,0,2]=4 19 B4R0.1 CC(=O)NN AB6005 [0,0,0,0,0,0|1,0,2]=3 20 B4R0.1 CC(=O)NO 78370 [0,0,0,0,0,0|2,0,2]=4 21 B4R0.1 CC(C)=CBr 29237 [0,0,0,0,0,0|2,0,2]=4 22 B4R0.1 CC(C)=NO D70154 [0,0,0,0,0,0|3,0,1]=4 23 B4R0.1 CC(C)CN D70621 [0,0,0,0,0,0|1,0,0]=1 24 B4R0.1 CC(C)NN 35766 [0,0,0,0,0,0|2,0,0]=2 25 B4R0.1 CC(C)NN C10400 [0,0,0,0,0,0|2,0,0]=2 26 B4R0.1 CC(C)NO 77595 [0,0,0,0,0,0|3,0,0]=3 27 B4R0.1 CC(C)ON 77602 [0,0,0,0,0,0|2,0,0]=2 28 B4R0.1 CCB(O)O 33051 [0,0,0,0,0,0|3,0,0]=3 29 B4R0.1 CCC(=N)N 65202 [0,0,0,0,0,0|3,0,1]=4 30 B4R0.1 CCC(N)=O O12053 [0,0,0,0,0,0|2,0,2]=4 31 B4R0.1 CCC(N)=S AT14776 [0,0,0,0,0,0|2,1,1]=4 32 B4R0.1 CC[C@H](C)O 70716 [0,0,0,0,0,0|1,0,0]=1 33 B4R0.1 CC[C@H](C)O 70832 [0,0,0,0,0,0|1,0,0]=1 34 B4R0.1 CC[S@](=O)[O-] F16489 [0,0,0,0,0,0|3,0,1]=4 35 B4R0.1 CN(C)C=S 70822 [0,0,0,0,0,0|3,0,1]=4 36 B4R0.1 CN(C)N=O AT21751 [0,0,0,0,0,0|4,0,0]=4 37 B4R0.1 CNC(C)C 39417 [0,0,0,0,0,0|3,0,0]=3 38 B4R0.1 CNN(C)C 66800 [0,0,0,0,0,0|4,0,0]=4 39 B4R0.1 COC(Cl)Cl D87753 [0,0,0,0,0,0|4,0,0]=4 40 B4R0.1 CSC(C)=O D82067 [0,0,0,0,0,0|2,0,2]=4 41 B4R0.1 C[C@H](Br)C#N S12043 [0,0,0,0,0,0|1,0,2]=3 42 B4R0.1 C[C@H](Cl)CO H11590 [0,0,0,0,0,0|2,0,0]=2 43 B4R0.1 C[C@H](Cl)CO O10168 [0,0,0,0,0,0|2,0,0]=2 44 B4R0.1 C[C@H](N)CN 35106 [0,0,0,0,0,0|1,0,0]=1 45 B4R0.1 C[C@H](N)CN P20461 [0,0,0,0,0,0|1,0,0]=1 46 B4R0.1 C[C@H](N)CO 28476 [0,0,0,0,0,0|2,0,0]=2 47 B4R0.1 C[C@H](N)CO 29970 [0,0,0,0,0,0|2,0,0]=2 48 B4R0.1 C[C@H](N)CO 29971 [0,0,0,0,0,0|2,0,0]=2 49 B4R0.1 C[C@H](O)CCl C10666 [0,0,0,0,0,0|1,0,0]=1 50 B4R0.1 C[C@H](O)CCl D87799 [0,0,0,0,0,0|1,0,0]=1 51 B4R0.1 C[C@H](O)CCl H11611 [0,0,0,0,0,0|1,0,0]=1 52 B4R0.1 C[C@H](O)CN 86259 [0,0,0,0,0,0|0,0,0]=0 53 B4R0.1 C[C@H](O)CN 86301 [0,0,0,0,0,0|0,0,0]=0 54 B4R0.1 C[C@H](O)CN A10592 [0,0,0,0,0,0|0,0,0]=0 55 B4R0.1 C[C@H](O)CO A11633 [0,0,0,0,0,0|1,0,0]=1 56 B4R0.1 C[C@H](O)CO A11634 [0,0,0,0,0,0|1,0,0]=1 57 B4R0.1 C[N+](C)=CCl D89427 [0,0,0,0,0,0|3,0,1]=4 58 B4R0.1 C\C(N)=N\O 35620 [0,0,0,0,0,0|3,0,1]=4 59 B4R0.1 FC(F)CI 30620 [0,0,0,0,0,0|3,0,0]=3 60 B4R0.1 N#CC(Cl)Cl D90075 [0,0,0,0,0,0|2,0,2]=4 61 B4R0.1 N=C(N)CCl F11896 [0,0,0,0,0,0|3,0,1]=4 62 B4R0.1 N=C(N)CN 20106 [0,0,0,0,0,0|2,0,1]=3 63 B4R0.1 N=C(N)CO C10100 [0,0,0,0,0,0|3,0,1]=4 64 B4R0.1 N=C(N)NN A11354 [0,0,0,0,0,0|3,0,1]=4 65 B4R0.1 N=C(N)NN AC8587 [0,0,0,0,0,0|3,0,1]=4 66 B4R0.1 NC(=O)CBr 35276 [0,0,0,0,0,0|2,0,2]=4 67 B4R0.1 NC(=O)CI 25452 [0,0,0,0,0,0|2,0,2]=4 68 B4R0.1 NC(=O)CO D77798 [0,0,0,0,0,0|2,0,2]=4 69 B4R0.1 NCC(=O)O D70890 [0,0,0,0,0,0|1,0,1]=2 70 B4R0.1 NCC(=O)O F21278 [0,0,0,0,0,0|1,0,1]=2 71 B4R0.1 NCC(=O)[O-] D70403 [0,0,0,0,0,0|1,0,2]=3 72 B4R0.1 NCC(=O)[O-] D77927 [0,0,0,0,0,0|1,0,2]=3 73 B4R0.1 NCC(=O)[O-] D84274 [0,0,0,0,0,0|1,0,2]=3 74 B4R0.1 NCC(=O)[O-] D95398 [0,0,0,0,0,0|1,0,2]=3 75 B4R0.1 NCC(F)F O10557 [0,0,0,0,0,0|2,0,0]=2 76 B4R0.1 NCC(N)=O 20652 [0,0,0,0,0,0|1,0,2]=3 77 B4R0.1 NCC(N)=O 58529 [0,0,0,0,0,0|1,0,2]=3 78 B4R0.1 NNC(N)=O D95915 [0,0,0,0,0,0|2,0,2]=4 79 B4R0.1 NNC(N)=S A10741 [0,0,0,0,0,0|2,1,1]=4 80 B4R0.1 O=C(Cl)CBr D87897 [0,0,0,0,0,0|2,0,2]=4 81 B4R0.1 O=C(O)CO D78078 [0,0,0,0,0,0|2,0,1]=3 82 B4R0.1 O=CC(=O)O D70821 [0,0,0,0,0,0|2,0,2]=4 83 B4R0.1 O=CC(=O)O F14188 [0,0,0,0,0,0|2,0,2]=4 84 B4R0.1 O=[N+]([O-])CBr 76484 [0,0,0,0,0,0|3,0,1]=4 85 B4R0.1 OCC(F)F FD2062 [0,0,0,0,0,0|3,0,0]=3 86 B3R0.1 C#CCBr 28449 [1,0,0,0,0,0|1,0,2]=4 87 B3R0.1 C#CCN 65315 [1,0,0,0,0,0|0,0,2]=3 88 B3R0.1 C#CCN RB8001 [1,0,0,0,0,0|0,0,2]=3 89 B3R0.1 C=CCC F17161 [1,0,0,0,0,0|1,0,1]=3 90 B3R0.1 C=CCI D78530 [1,0,0,0,0,0|1,0,2]=4 91 B3R0.1 C=CC[Pd+] F10003 [1,0,0,0,0,0|1,0,2]=4 92 B3R0.1 CCCN D74104 [1,0,0,0,0,0|0,0,0]=1 93 B3R0.1 CCCN D80322 [1,0,0,0,0,0|0,0,0]=1 94 B3R0.1 CCNC 28743 [1,0,0,0,0,0|2,0,0]=3 95 B3R0.1 CCNC D78313 [1,0,0,0,0,0|2,0,0]=3 96 B3R0.1 CCNN D93746 [1,0,0,0,0,0|1,0,0]=2 97 B3R0.1 CCNO 77594 [1,0,0,0,0,0|2,0,0]=3 98 B3R0.1 CCON 35725 [1,0,0,0,0,0|1,0,0]=2 99 B3R0.1 CCSC D90442 [1,0,0,0,0,0|2,0,0]=3 100 B3R0.1 CNNC F14608 [1,0,0,0,0,0|3,0,0]=4 101 B3R0.1 CNOC 60204 [1,0,0,0,0,0|3,0,0]=4 102 B3R0.1 COCBr D78328 [1,0,0,0,0,0|2,0,0]=3 103 B3R0.1 CSCCl F20413 [1,0,0,0,0,0|2,0,0]=3 104 B3R0.1 C\C=N\O F13401 [1,0,0,0,0,0|2,0,1]=4 105 B3R0.1 ClCCBr D95298 [1,0,0,0,0,0|2,0,0]=3 106 B3R0.1 FCCI 29129 [1,0,0,0,0,0|2,0,0]=3 107 B3R0.1 ICCI D70963 [1,0,0,0,0,0|2,0,0]=3 108 B3R0.1 N#CCBr D88745 [1,0,0,0,0,0|1,0,2]=4 109 B3R0.1 N#CCF P18220 [1,0,0,0,0,0|1,0,2]=4 110 B3R0.1 N#CCI C10929 [1,0,0,0,0,0|1,0,2]=4 111 B3R0.1 N#CCN 28451 [1,0,0,0,0,0|1,0,1]=3 112 B3R0.1 NCCBr 12331 [1,0,0,0,0,0|1,0,0]=2 113 B3R0.1 NCCCl D70641 [1,0,0,0,0,0|1,0,0]=2 114 B3R0.1 NCCF 22877 [1,0,0,0,0,0|1,0,0]=2 115 B3R0.1 NCCN T72638 [1,0,0,0,0,0|1,0,0]=2 116 B3R0.1 NCCO F17546 [1,0,0,0,0,0|0,0,0]=1 117 B3R0.1 NCCO P20022 [1,0,0,0,0,0|0,0,0]=1 118 B3R0.1 NCCS D70222 [1,0,0,0,0,0|0,1,0]=2 119 B3R0.1 NCCS D88299 [1,0,0,0,0,0|0,1,0]=2 120 B3R0.1 NNC=O F11944 [1,0,0,0,0,0|1,0,2]=4 121 B3R0.1 SCCS D78347 [1,0,0,0,0,0|1,1,0]=3 122 B3R0.2 C=C(C)Br 28419 [1,0,0,0,0,0|1,0,2]=4 123 B3R0.2 C=[N+](C)C D89898 [1,0,0,0,0,0|2,0,0]=3 124 B3R0.2 CB(O)O 26076 [1,0,0,0,0,0|2,0,0]=3 125 B3R0.2 CC(=O)O 29388 [1,0,0,0,0,0|1,0,1]=3 126 B3R0.2 CC(=O)O C90337 [1,0,0,0,0,0|1,0,1]=3 127 B3R0.2 CC(=O)S D92569 [1,0,0,0,0,0|1,0,2]=4 128 B3R0.2 CC(=O)[O-] 35848 [1,0,0,0,0,0|1,0,2]=4 129 B3R0.2 CC(=O)[O-] AC2542 [1,0,0,0,0,0|1,0,2]=4 130 B3R0.2 CC(=O)[O-] AC2625 [1,0,0,0,0,0|1,0,2]=4 131 B3R0.2 CC(=O)[O-] D70070 [1,0,0,0,0,0|1,0,2]=4 132 B3R0.2 CC(=O)[O-] D74466 [1,0,0,0,0,0|1,0,2]=4 133 B3R0.2 CC(=O)[O-] D74596 [1,0,0,0,0,0|1,0,2]=4 134 B3R0.2 CC(=O)[O-] D77673 [1,0,0,0,0,0|1,0,2]=4 135 B3R0.2 CC(=O)[O-] D77909 [1,0,0,0,0,0|1,0,2]=4 136 B3R0.2 CC(=O)[O-] D78215 [1,0,0,0,0,0|1,0,2]=4 137 B3R0.2 CC(=O)[O-] D78216 [1,0,0,0,0,0|1,0,2]=4 138 B3R0.2 CC(=O)[O-] D81958 [1,0,0,0,0,0|1,0,2]=4 139 B3R0.2 CC(=O)[O-] D84280 [1,0,0,0,0,0|1,0,2]=4 140 B3R0.2 CC(=O)[O-] D88447 [1,0,0,0,0,0|1,0,2]=4 141 B3R0.2 CC(=O)[O-] D91230 [1,0,0,0,0,0|1,0,2]=4 142 B3R0.2 CC(=O)[O-] D95368 [1,0,0,0,0,0|1,0,2]=4 143 B3R0.2 CC(=O)[O-] D95676 [1,0,0,0,0,0|1,0,2]=4 144 B3R0.2 CC(=O)[O-] D95836 [1,0,0,0,0,0|1,0,2]=4 145 B3R0.2 CC(=O)[O-] D95949 [1,0,0,0,0,0|1,0,2]=4 146 B3R0.2 CC(=O)[O-] D95967 [1,0,0,0,0,0|1,0,2]=4 147 B3R0.2 CC(=O)[O-] D95970 [1,0,0,0,0,0|1,0,2]=4 148 B3R0.2 CC(=O)[O-] D97851 [1,0,0,0,0,0|1,0,2]=4 149 B3R0.2 CC(=O)[O-] E70002 [1,0,0,0,0,0|1,0,2]=4 150 B3R0.2 CC(=O)[O-] H10718 [1,0,0,0,0,0|1,0,2]=4 151 B3R0.2 CC(C)Br D87619 [1,0,0,0,0,0|1,0,0]=2 152 B3R0.2 CC(C)N A10746 [1,0,0,0,0,0|1,0,0]=2 153 B3R0.2 CC(C)[O-] T72011 [1,0,0,0,0,0|0,0,1]=2 154 B3R0.2 CC(N)=S D70870 [1,0,0,0,0,0|0,1,1]=3 155 B3R0.2 CN(C)C F19571 [1,0,0,0,0,0|2,0,0]=3 156 B3R0.2 CN(C)N H10568 [1,0,0,0,0,0|2,0,0]=3 157 B3R0.2 CP(C)C D81836 [1,0,0,0,0,0|2,0,0]=3 158 B3R0.2 CP(C)C F20488 [1,0,0,0,0,0|2,0,0]=3 159 B3R0.2 C[PH](C)=O 20677 [1,0,0,0,0,0|1,0,1]=3 160 B3R0.2 C[S+](C)Br D89000 [1,0,0,0,0,0|2,0,0]=3 161 B3R0.2 C[S+](C)C 11523 [1,0,0,0,0,0|2,0,0]=3 162 B3R0.2 C[S@](=O)[O-] 35930 [1,0,0,0,0,0|2,0,1]=4 163 B3R0.2 ClC(Br)Br D89312 [1,0,0,0,0,0|3,0,0]=4 164 B3R0.2 ClC(Cl)Br F17746 [1,0,0,0,0,0|3,0,0]=4 165 B3R0.2 FC(Br)Br FD2037 [1,0,0,0,0,0|3,0,0]=4 166 B3R0.2 IC(I)I S12111 [1,0,0,0,0,0|3,0,0]=4 167 B3R0.2 N=C(N)Cl 43148 [1,0,0,0,0,0|2,0,1]=4 168 B3R0.2 N=C(N)N AT23545 [1,0,0,0,0,0|2,0,1]=4 169 B3R0.2 NC(=S)S 74779 [1,0,0,0,0,0|1,1,1]=4 170 B3R0.2 NC(N)=O D70446 [1,0,0,0,0,0|1,0,2]=4 171 B3R0.2 O=C(O)O D78214 [1,0,0,0,0,0|2,0,1]=4 172 B3R0.2 OP(O)O F20662 [1,0,0,0,0,0|3,0,0]=4 173 B3R0.2 [O-]P([O-])O AT25587 [1,0,0,0,0,0|3,0,0]=4 174 B5R0.1 C#CCC(=O)O F14007 [0,1,0,0,0,0|2,0,1]=4 175 B5R0.1 C=C(C)CCBr 80247 [0,1,0,0,0,0|2,0,1]=4 176 B5R0.1 C=C(C)OCC 78535 [0,1,0,0,0,0|2,0,1]=4 177 B5R0.1 C=CCC(=O)O H10768 [0,1,0,0,0,0|2,0,1]=4 178 B5R0.1 C=CCN(C)C D89797 [0,1,0,0,0,0|3,0,0]=4 179 B5R0.1 C=CC[C@H](C)O D92157 [0,1,0,0,0,0|1,0,0]=2 180 B5R0.1 CC(=O)CC#N 88909 [0,1,0,0,0,0|0,0,3]=4 181 B5R0.1 CC(=O)CCCl F20480 [0,1,0,0,0,0|1,0,2]=4 182 B5R0.1 CC(=O)CCO 55787 [0,1,0,0,0,0|1,0,2]=4 183 B5R0.1 CC(=O)NCO FD10622 [0,1,0,0,0,0|1,0,2]=4 184 B5R0.1 CC(=O)OCBr A12670 [0,1,0,0,0,0|1,0,2]=4 185 B5R0.1 CC(=O)OCCl D78132 [0,1,0,0,0,0|1,0,2]=4 186 B5R0.1 CC(C)=CCBr 75658 [0,1,0,0,0,0|2,0,1]=4 187 B5R0.1 CC(C)=CCO F20316 [0,1,0,0,0,0|2,0,1]=4 188 B5R0.1 CC(C)CC#N 30285 [0,1,0,0,0,0|1,0,1]=3 189 B5R0.1 CC(C)CNN 86152 [0,1,0,0,0,0|1,0,0]=2 190 B5R0.1 CC(C)CON H10571 [0,1,0,0,0,0|1,0,0]=2 191 B5R0.1 CC(C)N=C=S 28415 [0,1,0,0,0,0|2,0,1]=4 192 B5R0.1 CC=C[C@H](C)O D84201 [0,1,0,0,0,0|1,0,1]=3 193 B5R0.1 CCCB(O)O 33060 [0,1,0,0,0,0|3,0,0]=4 194 B5R0.1 CCC[C@H](C)N 28967 [0,1,0,0,0,0|2,0,0]=3 195 B5R0.1 CCC[C@H](C)O RB3003 [0,1,0,0,0,0|1,0,0]=2 196 B5R0.1 CCC[C@H](C)O T72186 [0,1,0,0,0,0|1,0,0]=2 197 B5R0.1 CCNC(C)=O AC2513 [0,1,0,0,0,0|1,0,2]=4 198 B5R0.1 CCNC(C)C D77967 [0,1,0,0,0,0|2,0,0]=3 199 B5R0.1 CCOC(C)=N D70134 [0,1,0,0,0,0|2,0,1]=4 200 B5R0.1 CCO[SiH](C)C I11477 [0,1,0,0,0,0|2,1,0]=4 201 B5R0.1 CCSC(C)=O H11301 [0,1,0,0,0,0|1,0,2]=4 202 B5R0.1 CN(C)CC=O O10521 [0,1,0,0,0,0|3,0,0]=4 203 B5R0.1 CN(C)CCBr O10701 [0,1,0,0,0,0|3,0,0]=4 204 B5R0.1 CN(C)CCCl D77997 [0,1,0,0,0,0|3,0,0]=4 205 B5R0.1 CN(C)CCN S12293 [0,1,0,0,0,0|2,0,0]=3 206 B5R0.1 CN(C)CCS 35911 [0,1,0,0,0,0|3,0,0]=4 207 B5R0.1 CNCC(=O)O 73735 [0,1,0,0,0,0|1,0,1]=3 208 B5R0.1 CNCC(=O)O AC7804 [0,1,0,0,0,0|1,0,1]=3 209 B5R0.1 CNCC(N)=O A11560 [0,1,0,0,0,0|1,0,2]=4 210 B5R0.1 COCC(=O)O D77874 [0,1,0,0,0,0|2,0,1]=4 211 B5R0.1 COCC(C)=O D91400 [0,1,0,0,0,0|1,0,2]=4 212 B5R0.1 COC[C@H](C)O 35103 [0,1,0,0,0,0|1,0,0]=2 213 B5R0.1 COC[C@H](C)O O10158 [0,1,0,0,0,0|1,0,0]=2 214 B5R0.1 CSCC(=O)O F15988 [0,1,0,0,0,0|2,0,1]=4 215 B5R0.1 CSC[S@](C)=O 63104 [0,1,0,0,0,0|2,0,1]=4 216 B5R0.1 C[C@H](Br)CC#N D88813 [0,1,0,0,0,0|1,0,1]=3 217 B5R0.1 C[C@H](Cl)CCCl D89632 [0,1,0,0,0,0|2,0,0]=3 218 B5R0.1 C[C@H](N)CC#N N12426 [0,1,0,0,0,0|1,0,1]=3 219 B5R0.1 C[C@H](N)CCO 36141 [0,1,0,0,0,0|2,0,0]=3 220 B5R0.1 C[C@H](N)CCO 36142 [0,1,0,0,0,0|2,0,0]=3 221 B5R0.1 C[C@H](N)CCO F11725 [0,1,0,0,0,0|2,0,0]=3 222 B5R0.1 C[C@H](O)CCO 55765 [0,1,0,0,0,0|1,0,0]=2 223 B5R0.1 C[C@H](O)CCO O10183 [0,1,0,0,0,0|1,0,0]=2 224 B5R0.1 C[C@H](O)CNN 71999 [0,1,0,0,0,0|0,0,0]=1 225 B5R0.1 C[NH2+]CC(C)C D91375 [0,1,0,0,0,0|1,0,1]=3 226 B5R0.1 N#CCC(=O)O P20002 [0,1,0,0,0,0|1,0,2]=4 227 B5R0.1 NCCC(N)=O F13534 [0,1,0,0,0,0|1,0,2]=4 228 B5R0.1 NOCC(=O)O H11929 [0,1,0,0,0,0|1,0,1]=3 229 B5R0.1 O=C(O)CCBr P17146 [0,1,0,0,0,0|2,0,1]=4 230 B5R0.1 O=C(O)CCF 71324 [0,1,0,0,0,0|2,0,1]=4 231 B5R0.1 O=C(O)CCI D91073 [0,1,0,0,0,0|2,0,1]=4 232 B5R0.1 O=C(O)CCO 77998 [0,1,0,0,0,0|2,0,1]=4 233 B5R0.1 O=C(O)CCS AT21041 [0,1,0,0,0,0|2,0,1]=4 234 B5R0.3 C#C[C@@H](O)CC 75224 [0,1,0,0,0,0|1,0,1]=3 235 B5R0.3 C=C(CBr)CBr 21111 [0,1,0,0,0,0|2,0,1]=4 236 B5R0.3 C=C(CCl)CCl 23001 [0,1,0,0,0,0|2,0,1]=4 237 B5R0.3 C=C(CO)CO 35347 [0,1,0,0,0,0|1,0,2]=4 238 B5R0.3 C=CC(O)C=C A10932 [0,1,0,0,0,0|1,0,2]=4 239 B5R0.3 C=C[C@@H](Cl)CCl D89774 [0,1,0,0,0,0|2,0,1]=4 240 B5R0.3 C=C[C@@H](O)CC F15421 [0,1,0,0,0,0|1,0,1]=3 241 B5R0.3 C=C[C@@H](O)CO D79949 [0,1,0,0,0,0|1,0,1]=3 242 B5R0.3 CC(CBr)CBr 90917 [0,1,0,0,0,0|2,0,0]=3 243 B5R0.3 CC(CN)CN T72131 [0,1,0,0,0,0|1,0,0]=2 244 B5R0.3 CC(CO)CO D71170 [0,1,0,0,0,0|1,0,0]=2 245 B5R0.3 CCC(=N)NO 22901 [0,1,0,0,0,0|2,0,1]=4 246 B5R0.3 CCC(=O)CBr F10475 [0,1,0,0,0,0|1,0,2]=4 247 B5R0.3 CCC(=O)CO C75383 [0,1,0,0,0,0|1,0,2]=4 248 B5R0.3 CCC(=O)NC D91338 [0,1,0,0,0,0|1,0,2]=4 249 B5R0.3 CCC(=O)NN 20641 [0,1,0,0,0,0|1,0,2]=4 250 B5R0.3 CCC(Br)CC H11324 [0,1,0,0,0,0|2,0,0]=3 251 B5R0.3 CCC(N)CC S12161 [0,1,0,0,0,0|2,0,0]=3 252 B5R0.3 CCN(C)CC D97580 [0,1,0,0,0,0|3,0,0]=4 253 B5R0.3 CCS(=O)CC D81870 [0,1,0,0,0,0|2,0,1]=4 254 B5R0.3 CC[C@H](Br)CBr D89608 [0,1,0,0,0,0|2,0,0]=3 255 B5R0.3 CC[C@H](C)CBr A10884 [0,1,0,0,0,0|2,0,0]=3 256 B5R0.3 CC[C@H](C)CCl D89411 [0,1,0,0,0,0|2,0,0]=3 257 B5R0.3 CC[C@H](C)CI D80608 [0,1,0,0,0,0|2,0,0]=3 258 B5R0.3 CC[C@H](C)CN F16114 [0,1,0,0,0,0|1,0,0]=2 259 B5R0.3 CC[C@H](C)CO 88664 [0,1,0,0,0,0|1,0,0]=2 260 B5R0.3 CC[C@H](C)CS D91431 [0,1,0,0,0,0|1,1,0]=3 261 B5R0.3 CC[C@H](C)NC D95752 [0,1,0,0,0,0|2,0,0]=3 262 B5R0.3 CC[C@H](C)NN 72197 [0,1,0,0,0,0|2,0,0]=3 263 B5R0.3 CC[C@H](N)CO 23160 [0,1,0,0,0,0|2,0,0]=3 264 B5R0.3 CC[C@H](N)CO D87517 [0,1,0,0,0,0|2,0,0]=3 265 B5R0.3 CC[C@H](N)CO F14569 [0,1,0,0,0,0|2,0,0]=3 266 B5R0.3 CC[C@H](O)CN D97409 [0,1,0,0,0,0|0,0,0]=1 267 B5R0.3 CC[C@H](O)CO C10640 [0,1,0,0,0,0|1,0,0]=2 268 B5R0.3 CC[C@H](O)CO O10222 [0,1,0,0,0,0|1,0,0]=2 269 B5R0.3 CNC(=O)CBr H10939 [0,1,0,0,0,0|1,0,2]=4 270 B5R0.3 CNC(=O)CCl 28994 [0,1,0,0,0,0|1,0,2]=4 271 B5R0.3 CNC(=O)CN AC1534 [0,1,0,0,0,0|0,0,2]=3 272 B5R0.3 CNC(=O)CN FD21644 [0,1,0,0,0,0|0,0,2]=3 273 B5R0.3 CNC(=S)NN D77757 [0,1,0,0,0,0|1,1,1]=4 274 B5R0.3 CN[C@@H](C)C#N 31879 [0,1,0,0,0,0|1,0,2]=4 275 B5R0.3 COC(=O)CN 20047 [0,1,0,0,0,0|0,0,2]=3 276 B5R0.3 COC(=O)CO 39413 [0,1,0,0,0,0|1,0,2]=4 277 B5R0.3 COC(=O)NN P17509 [0,1,0,0,0,0|1,0,2]=4 278 B5R0.3 CON(C)C=O F11046 [0,1,0,0,0,0|2,0,1]=4 279 B5R0.3 CO[C@@H](C)CN 91004 [0,1,0,0,0,0|0,0,0]=1 280 B5R0.3 CO[C@@H](C)CO 29137 [0,1,0,0,0,0|1,0,0]=2 281 B5R0.3 CO[C@@H](C)CO 35966 [0,1,0,0,0,0|1,0,0]=2 282 B5R0.3 CSC(=N)NN S12387 [0,1,0,0,0,0|2,0,1]=4 283 B5R0.3 CS\C(C)=N\O A11022 [0,1,0,0,0,0|2,0,1]=4 284 B5R0.3 C[C@@H](CN)CO 78445 [0,1,0,0,0,0|0,0,0]=1 285 B5R0.3 C[C@@H](CN)CO AB10326 [0,1,0,0,0,0|0,0,0]=1 286 B5R0.3 ClCC(Cl)CCl D97722 [0,1,0,0,0,0|2,0,0]=3 287 B5R0.3 NC(CO)CO F10927 [0,1,0,0,0,0|2,0,0]=3 288 B5R0.3 NCC(O)CN O10345 [0,1,0,0,0,0|0,0,0]=1 289 B5R0.3 NC[C@H](O)CCl 91258 [0,1,0,0,0,0|0,0,0]=1 290 B5R0.3 NC[C@H](O)CCl F14970 [0,1,0,0,0,0|0,0,0]=1 291 B5R0.3 NC[C@H](O)CO 52095 [0,1,0,0,0,0|0,0,0]=1 292 B5R0.3 NC[C@H](O)CO CL4509 [0,1,0,0,0,0|0,0,0]=1 293 B5R0.3 NC[C@H](O)CO H10491 [0,1,0,0,0,0|0,0,0]=1 294 B5R0.3 NNC(=O)CCl F15553 [0,1,0,0,0,0|1,0,2]=4 295 B5R0.3 NNC(=O)CO 71926 [0,1,0,0,0,0|1,0,2]=4 296 B5R0.3 O=C(CBr)CBr 60498 [0,1,0,0,0,0|1,0,2]=4 297 B5R0.3 O=C(CCl)CCl 73299 [0,1,0,0,0,0|1,0,2]=4 298 B5R0.3 O=C(CO)CO S12381 [0,1,0,0,0,0|1,0,2]=4 299 B5R0.3 OC(CBr)CBr 90914 [0,1,0,0,0,0|1,0,0]=2 300 B5R0.3 OCC(O)CO C13300 [0,1,0,0,0,0|1,0,0]=2 301 B5R0.3 OCC(O)CO D92249 [0,1,0,0,0,0|1,0,0]=2 302 B5R0.3 OC[C@H](Cl)CCl D89647 [0,1,0,0,0,0|2,0,0]=3 303 B5R0.3 OC[C@H](O)CBr D84178 [0,1,0,0,0,0|1,0,0]=2 304 B5R0.3 OC[C@H](O)CCl 28070 [0,1,0,0,0,0|1,0,0]=2 305 B5R0.3 OC[C@H](O)CCl 28077 [0,1,0,0,0,0|1,0,0]=2 306 B5R0.3 OC[C@H](O)CS D92320 [0,1,0,0,0,0|1,0,0]=2 307 B5R0.3 OC[C@H](S)CS D89691 [0,1,0,0,0,0|1,1,0]=3 308 B5R0.3 O[C@@H](CCl)CI D79037 [0,1,0,0,0,0|1,0,0]=2 309 B5R0.3 O[C@@H](CCl)CI D79038 [0,1,0,0,0,0|1,0,0]=2 310 B5R0.4 C#CC(C)(C)C F15435 [0,1,0,0,0,0|2,0,1]=4 311 B5R0.4 C#CC(C)(C)Cl 28822 [0,1,0,0,0,0|2,0,1]=4 312 B5R0.4 C=CC(C)(C)C D89799 [0,1,0,0,0,0|2,0,1]=4 313 B5R0.4 CC(C)(Br)C=O A12011 [0,1,0,0,0,0|2,0,1]=4 314 B5R0.4 CC(C)(C)C#N 75299 [0,1,0,0,0,0|1,0,2]=4 315 B5R0.4 CC(C)(C)CBr D78161 [0,1,0,0,0,0|2,0,0]=3 316 B5R0.4 CC(C)(C)CCl D89303 [0,1,0,0,0,0|2,0,0]=3 317 B5R0.4 CC(C)(C)CI AT22032 [0,1,0,0,0,0|2,0,0]=3 318 B5R0.4 CC(C)(C)CN C10662 [0,1,0,0,0,0|1,0,0]=2 319 B5R0.4 CC(C)(C)CN H10567 [0,1,0,0,0,0|1,0,0]=2 320 B5R0.4 CC(C)(C)CO D78368 [0,1,0,0,0,0|2,0,0]=3 321 B5R0.4 CC(C)(C)N=O D95969 [0,1,0,0,0,0|3,0,0]=4 322 B5R0.4 CC(C)(C)NN D70845 [0,1,0,0,0,0|2,0,0]=3 323 B5R0.4 CC(C)(C)NO 77596 [0,1,0,0,0,0|3,0,0]=4 324 B5R0.4 CC(C)(C)NO 77597 [0,1,0,0,0,0|3,0,0]=4 325 B5R0.4 CC(C)(C)ON 29937 [0,1,0,0,0,0|2,0,0]=3 326 B5R0.4 CC(C)(I)C#N T72013 [0,1,0,0,0,0|1,0,2]=4 327 B5R0.4 CC(C)(N)C#N 25525 [0,1,0,0,0,0|1,0,2]=4 328 B5R0.4 CC(C)(N)C#N 28961 [0,1,0,0,0,0|1,0,2]=4 329 B5R0.4 CC(C)(N)CN 22841 [0,1,0,0,0,0|1,0,0]=2 330 B5R0.4 CC(C)(N)CO P20005 [0,1,0,0,0,0|2,0,0]=3 331 B5R0.4 CC(C)(O)CCl 28897 [0,1,0,0,0,0|1,0,0]=2 332 B5R0.4 CC(C)(O)CN 24534 [0,1,0,0,0,0|0,0,0]=1 333 B5R0.4 CC(C)(O)CN 62304 [0,1,0,0,0,0|0,0,0]=1 334 B5R0.4 CC(C)(O)CO 31979 [0,1,0,0,0,0|1,0,0]=2 335 B5R0.4 CC(C)(S)CN 39451 [0,1,0,0,0,0|0,1,0]=2 336 B5R0.4 CC(F)(F)CN 86673 [0,1,0,0,0,0|1,0,0]=2 337 B5R0.4 CC(F)(F)CO 60421 [0,1,0,0,0,0|2,0,0]=3 338 B5R0.4 CCC(C)(C)Br D88670 [0,1,0,0,0,0|2,0,0]=3 339 B5R0.4 CCC(C)(C)[O-] D94775 [0,1,0,0,0,0|1,0,1]=3 340 B5R0.4 CCS(=O)(=O)O F20396 [0,1,0,0,0,0|3,0,0]=4 341 B5R0.4 CCS(C)(=O)=O A10776 [0,1,0,0,0,0|2,0,1]=4 342 B5R0.4 CC[N+](C)(C)C D90453 [0,1,0,0,0,0|3,0,0]=4 343 B5R0.4 CNC(C)(C)C D94509 [0,1,0,0,0,0|3,0,0]=4 344 B5R0.4 CSC(C)(C)C D88816 [0,1,0,0,0,0|3,0,0]=4 345 B5R0.4 C[Si](C)(C)CBr D88871 [0,1,0,0,0,0|2,1,0]=4 346 B5R0.4 C[Si](C)(C)CI D73359 [0,1,0,0,0,0|2,1,0]=4 347 B5R0.4 C[Si](C)(C)CO S12036 [0,1,0,0,0,0|2,1,0]=4 348 B5R0.4 C[Si](C)(Cl)CBr D88701 [0,1,0,0,0,0|2,1,0]=4 349 B5R0.4 C[Si](C)(Cl)CCl I11126 [0,1,0,0,0,0|2,1,0]=4 350 B5R0.4 C[Si](Cl)(Cl)CCl D89398 [0,1,0,0,0,0|2,1,0]=4 351 B5R0.4 FC(F)(F)CBr 29125 [0,1,0,0,0,0|3,0,0]=4 352 B5R0.4 FC(F)(F)CI FD2058 [0,1,0,0,0,0|3,0,0]=4 353 B5R0.4 NCC(F)(F)F FD2009 [0,1,0,0,0,0|2,0,0]=3 354 B5R0.4 NCC(F)(F)F FD2012 [0,1,0,0,0,0|2,0,0]=3 355 B5R0.4 NCP(=O)(O)O 22854 [0,1,0,0,0,0|2,0,0]=3 356 B5R0.4 OCC(Br)(Br)Br D87616 [0,1,0,0,0,0|3,0,0]=4 357 B5R0.4 OCC(Cl)(Cl)Cl D70779 [0,1,0,0,0,0|3,0,0]=4 358 B5R0.4 OCC(F)(F)F C93508 [0,1,0,0,0,0|3,0,0]=4 359 B5R0.4 [C-]#[N+]C(C)(C)C I11390 [0,1,0,0,0,0|3,0,0]=4 360 B5R0.5 BrC(Br)C(Br)Br D97681 [0,1,0,0,0,0|3,0,0]=4 361 B5R0.5 CC(=O)C(F)F AC1257 [0,1,0,0,0,0|1,0,2]=4 362 B5R0.5 CC(=O)[C@H](C)Br AT12822 [0,1,0,0,0,0|1,0,2]=4 363 B5R0.5 CC(=O)[C@H](C)S D91540 [0,1,0,0,0,0|1,0,2]=4 364 B5R0.5 CC(Br)C(C)Br D89609 [0,1,0,0,0,0|2,0,0]=3 365 B5R0.5 CC(C)B(O)O 33150 [0,1,0,0,0,0|3,0,0]=4 366 B5R0.5 CC(C)C(=N)N 73979 [0,1,0,0,0,0|1,0,1]=3 367 B5R0.5 CC(C)C(=O)[O-] D91080 [0,1,0,0,0,0|2,0,1]=4 368 B5R0.5 CC(C)C(N)=O 28439 [0,1,0,0,0,0|1,0,1]=3 369 B5R0.5 CC(C)C(N)=S 80829 [0,1,0,0,0,0|1,0,1]=3 370 B5R0.5 CC(C)N(C)C D95726 [0,1,0,0,0,0|3,0,0]=4 371 B5R0.5 CC(C)[C@H](C)S D91580 [0,1,0,0,0,0|1,1,0]=3 372 B5R0.5 CC(C)[N+](=O)[O-] D95323 [0,1,0,0,0,0|3,0,0]=4 373 B5R0.5 CC(O)C(=O)[O-] F16480 [0,1,0,0,0,0|1,0,1]=3 374 B5R0.5 CC(O)C(C)O F14836 [0,1,0,0,0,0|1,0,0]=2 375 B5R0.5 CC(O)C(C)S D91539 [0,1,0,0,0,0|1,0,0]=2 376 B5R0.5 CC(S)C(C)S D88972 [0,1,0,0,0,0|1,1,0]=3 377 B5R0.5 CN(C)C(=N)N 71016 [0,1,0,0,0,0|2,0,1]=4 378 B5R0.5 CN(C)C(N)=O D89723 [0,1,0,0,0,0|2,0,1]=4 379 B5R0.5 CN(C)C(N)=S F19159 [0,1,0,0,0,0|2,0,1]=4 380 B5R0.5 CN(N)C(N)=S H11592 [0,1,0,0,0,0|2,0,1]=4 381 B5R0.5 C[C@H](Br)C(=O)Br 13146 [0,1,0,0,0,0|2,0,1]=4 382 B5R0.5 C[C@H](Br)C(=O)Cl D89048 [0,1,0,0,0,0|2,0,1]=4 383 B5R0.5 C[C@H](Br)C(=O)O 70715 [0,1,0,0,0,0|2,0,1]=4 384 B5R0.5 C[C@H](Br)C(=O)O H10882 [0,1,0,0,0,0|2,0,1]=4 385 B5R0.5 C[C@H](Br)C(N)=O D71122 [0,1,0,0,0,0|1,0,1]=3 386 B5R0.5 C[C@H](Cl)C(=O)Cl W13261 [0,1,0,0,0,0|2,0,1]=4 387 B5R0.5 C[C@H](Cl)C(=O)O 36674 [0,1,0,0,0,0|2,0,1]=4 388 B5R0.5 C[C@H](Cl)C(=O)O F16436 [0,1,0,0,0,0|2,0,1]=4 389 B5R0.5 C[C@H](F)C(=O)O N12158 [0,1,0,0,0,0|2,0,1]=4 390 B5R0.5 C[C@H](N)C(=O)O 30773 [0,1,0,0,0,0|1,0,1]=3 391 B5R0.5 C[C@H](N)C(=O)O C75806 [0,1,0,0,0,0|1,0,1]=3 392 B5R0.5 C[C@H](N)C(=O)O D72543 [0,1,0,0,0,0|1,0,1]=3 393 B5R0.5 C[C@H](N)C(=O)O D84362 [0,1,0,0,0,0|1,0,1]=3 394 B5R0.5 C[C@H](N)C(N)=O 23091 [0,1,0,0,0,0|1,0,1]=3 395 B5R0.5 C[C@H](N)C(N)=O 30751 [0,1,0,0,0,0|1,0,1]=3 396 B5R0.5 C[C@H](N)C(N)=O 30913 [0,1,0,0,0,0|1,0,1]=3 397 B5R0.5 C[C@H](N)C(N)=O 34538 [0,1,0,0,0,0|1,0,1]=3 398 B5R0.5 C[C@H](O)C(=O)O D71144 [0,1,0,0,0,0|1,0,1]=3 399 B5R0.5 C[C@H](O)C(=O)O F14892 [0,1,0,0,0,0|1,0,1]=3 400 B5R0.5 C[C@H](O)C(=O)[O-] D91256 [0,1,0,0,0,0|1,0,1]=3 401 B5R0.5 C[C@H](O)C(=O)[O-] H11285 [0,1,0,0,0,0|1,0,1]=3 402 B5R0.5 C[C@H](O)C(=O)[O-] H12049 [0,1,0,0,0,0|1,0,1]=3 403 B5R0.5 C[C@H](O)C(N)=O AC1144 [0,1,0,0,0,0|0,0,1]=2 404 B5R0.5 C[C@H](O)[C@H](C)O C73651 [0,1,0,0,0,0|1,0,0]=2 405 B5R0.5 NC(=O)C(=O)O A10798 [0,1,0,0,0,0|1,0,2]=4 406 B5R0.5 NC(=O)C(Cl)Cl D89626 [0,1,0,0,0,0|2,0,1]=4 407 B5R0.5 NC(=O)C(F)F D76959 [0,1,0,0,0,0|2,0,1]=4 408 B5R0.5 O=C(O)C(F)F FD2068 [0,1,0,0,0,0|2,0,1]=4 409 B5R0.5 O=C(O)[C@@H](F)Br AC1541 [0,1,0,0,0,0|2,0,1]=4 410 B5R1.2 BrC1CCC1 23146 [0,0,0,1,0,0|2,0,0]=3 411 B5R1.2 BrC1CNC1 70950 [0,0,0,1,0,0|1,0,0]=2 412 B5R1.2 BrC1COC1 CS1302 [0,0,0,1,0,0|2,0,0]=3 413 B5R1.2 C=C1CCC1 90960 [0,0,0,1,0,0|2,0,1]=4 414 B5R1.2 CC1CNC1 80306 [0,0,0,1,0,0|1,0,0]=2 415 B5R1.2 C[C@H]1CCN1 86769 [0,0,0,1,0,0|2,0,0]=3 416 B5R1.2 IC1COC1 66502 [0,0,0,1,0,0|2,0,0]=3 417 B5R1.2 NC1CCC1 51600 [0,0,0,1,0,0|2,0,0]=3 418 B5R1.2 NC1CCC1 F10463 [0,0,0,1,0,0|2,0,0]=3 419 B5R1.2 NC1CNC1 SC3251 [0,0,0,1,0,0|1,0,0]=2 420 B5R1.2 NC1COC1 66129 [0,0,0,1,0,0|2,0,0]=3 421 B5R1.2 NC1COC1 CS1335 [0,0,0,1,0,0|2,0,0]=3 422 B5R1.2 O=C1CCC1 24502 [0,0,0,1,0,0|1,0,2]=4 423 B5R1.2 O=C1CCO1 AT19319 [0,0,0,1,0,0|2,0,1]=4 424 B5R1.2 O=C1CNC1 51063 [0,0,0,1,0,0|0,0,2]=3 425 B5R1.2 O=C1COC1 66386 [0,0,0,1,0,0|1,0,2]=4 426 B5R1.2 O=C1CSC1 BL008272 [0,0,0,1,0,0|1,0,2]=4 427 B5R1.2 OC1CCC1 59166 [0,0,0,1,0,0|1,0,0]=2 428 B5R1.2 OC1CNC1 52824 [0,0,0,1,0,0|0,0,0]=1 429 B5R1.2 OC1COC1 66387 [0,0,0,1,0,0|1,0,0]=2 430 B5R1.2 OC1CSC1 P17229 [0,0,0,1,0,0|1,0,0]=2 431 B5R1.3 BrCC1CC1 23011 [0,0,0,1,0,0|2,0,0]=3 432 B5R1.3 BrC[C@H]1CO1 D87836 [0,0,0,1,0,0|1,0,0]=2 433 B5R1.3 C#CC1CC1 F15427 [0,0,0,1,0,0|2,0,1]=4 434 B5R1.3 C=C[C@@H]1CO1 D90487 [0,0,0,1,0,0|1,0,1]=3 435 B5R1.3 CC[C@H]1CO1 A11382 [0,0,0,1,0,0|1,0,0]=2 436 B5R1.3 CNC1CC1 83251 [0,0,0,1,0,0|3,0,0]=4 437 B5R1.3 CNC1CC1 BL006056 [0,0,0,1,0,0|3,0,0]=4 438 B5R1.3 ClCC1CC1 58186 [0,0,0,1,0,0|2,0,0]=3 439 B5R1.3 ClC[C@H]1CO1 37930 [0,0,0,1,0,0|1,0,0]=2 440 B5R1.3 NCC1CC1 F11902 [0,0,0,1,0,0|1,0,0]=2 441 B5R1.3 O=CC1CC1 82833 [0,0,0,1,0,0|2,0,1]=4 442 B5R1.3 OC[C@H]1CO1 23077 [0,0,0,1,0,0|1,0,0]=2 443 B5R1.3 OC[C@H]1CO1 A10767 [0,0,0,1,0,0|1,0,0]=2 444 B5R1.3 OC[C@H]1CO1 H11320 [0,0,0,1,0,0|1,0,0]=2 445 B5R1.4 N[C@@H]1C[C@@H]1F P19427 [0,0,0,1,0,0|1,0,0]=2 446 B5R1.5 CC1(C)CO1 75298 [0,0,0,1,0,0|2,0,0]=3 447 B5R1.5 CC1(N)CC1 26732 [0,0,0,1,0,0|2,0,0]=3 448 B2R0.1 BrCI S11031 [2,0,0,0,0,0|2,0,0]=4 449 B2R0.1 C=NO 28803 [2,0,0,0,0,0|1,0,1]=4 450 B2R0.1 CC#N 34239 [2,0,0,0,0,0|0,0,2]=4 451 B2R0.1 CC=O D78540 [2,0,0,0,0,0|0,0,2]=4 452 B2R0.1 CC[O-] D78336 [2,0,0,0,0,0|0,0,1]=3 453 B2R0.1 CC[S-] H10136 [2,0,0,0,0,0|0,1,0]=3 454 B2R0.1 CNO 77593 [2,0,0,0,0,0|1,0,0]=3 455 B2R0.1 CON C93493 [2,0,0,0,0,0|1,0,0]=3 456 B2R0.1 C[SnH4+2]C D90313 [2,0,0,0,0,0|1,0,0]=3 457 B2R0.1 C[SnH4+2]C H11302 [2,0,0,0,0,0|1,0,0]=3 458 B2R0.1 ClCI D78022 [2,0,0,0,0,0|2,0,0]=4 459 B2R0.1 N=CN 78939 [2,0,0,0,0,0|1,0,1]=4 460 B2R0.1 O=CO 43929 [2,0,0,0,0,0|1,0,1]=4 461 B2R0.1 O=CO D78097 [2,0,0,0,0,0|1,0,1]=4 462 B2R0.1 OPO AB10327 [2,0,0,0,0,0|2,0,0]=4 463 B2R0.1 [2H]OC D95537 [2,0,0,0,0,0|2,0,0]=4 464 B4R0.2 C#CCCBr F11435 [1,1,0,0,0,0|1,0,1]=4 465 B4R0.2 C#CCCO 24606 [1,1,0,0,0,0|1,0,0]=3 466 B4R0.2 C#CCNC 76738 [1,1,0,0,0,0|0,0,2]=4 467 B4R0.2 C#CCOC AT19953 [1,1,0,0,0,0|1,0,1]=4 468 B4R0.2 C#CCON D77272 [1,1,0,0,0,0|0,0,2]=4 469 B4R0.2 C=CCCBr D78125 [1,1,0,0,0,0|1,0,1]=4 470 B4R0.2 C=CCCC FD10489 [1,1,0,0,0,0|1,0,0]=3 471 B4R0.2 C=CCCCl 43989 [1,1,0,0,0,0|1,0,1]=4 472 B4R0.2 C=CCCN 68196 [1,1,0,0,0,0|0,0,1]=3 473 B4R0.2 C=CCCO P16638 [1,1,0,0,0,0|1,0,0]=3 474 B4R0.2 C=CCNC F21270 [1,1,0,0,0,0|0,0,2]=4 475 B4R0.2 C=CCNN 72911 [1,1,0,0,0,0|0,0,2]=4 476 B4R0.2 C=CCOC D88491 [1,1,0,0,0,0|1,0,1]=4 477 B4R0.2 C=CCON 77603 [1,1,0,0,0,0|0,0,2]=4 478 B4R0.2 C=CCSC D88380 [1,1,0,0,0,0|1,0,1]=4 479 B4R0.2 C=COCC P19610 [1,1,0,0,0,0|1,0,1]=4 480 B4R0.2 CC#CCBr 75180 [1,1,0,0,0,0|1,0,1]=4 481 B4R0.2 CC#CCO 75486 [1,1,0,0,0,0|1,0,1]=4 482 B4R0.2 CCCNC A10770 [1,1,0,0,0,0|0,0,0]=2 483 B4R0.2 CCCNN C10870 [1,1,0,0,0,0|0,0,0]=2 484 B4R0.2 CCN=C=S D94745 [1,1,0,0,0,0|1,0,1]=4 485 B4R0.2 CCNC=O F19558 [1,1,0,0,0,0|1,0,1]=4 486 B4R0.2 CCNCC D78025 [1,1,0,0,0,0|1,0,0]=3 487 B4R0.2 CCNCC D89842 [1,1,0,0,0,0|1,0,0]=3 488 B4R0.2 CCNCC D90318 [1,1,0,0,0,0|1,0,0]=3 489 B4R0.2 CCNOC D80678 [1,1,0,0,0,0|2,0,0]=4 490 B4R0.2 CCOCCl D89215 [1,1,0,0,0,0|1,0,0]=3 491 B4R0.2 CNCC#N 36732 [1,1,0,0,0,0|0,0,2]=4 492 B4R0.2 CNCCBr F13405 [1,1,0,0,0,0|1,0,0]=3 493 B4R0.2 CNCCCl 71064 [1,1,0,0,0,0|1,0,0]=3 494 B4R0.2 CNCCN D76853 [1,1,0,0,0,0|0,0,0]=2 495 B4R0.2 CNCCN SC1801 [1,1,0,0,0,0|0,0,0]=2 496 B4R0.2 COCC#N 35354 [1,1,0,0,0,0|0,0,2]=4 497 B4R0.2 COCCBr P19803 [1,1,0,0,0,0|1,0,0]=3 498 B4R0.2 COCCN F14847 [1,1,0,0,0,0|0,0,0]=2 499 B4R0.2 CSCC#N D91408 [1,1,0,0,0,0|0,0,2]=4 500 B4R0.2 CSCCBr 79497 [1,1,0,0,0,0|1,0,0]=3 501 B4R0.2 CSCCO 28828 [1,1,0,0,0,0|1,0,0]=3 502 B4R0.2 CSCSC D88765 [1,1,0,0,0,0|2,0,0]=4 503 B4R0.2 C\C=C/CC D91891 [1,1,0,0,0,0|1,0,1]=4 504 B4R0.2 ClCCCI AC1314 [1,1,0,0,0,0|1,0,0]=3 505 B4R0.2 FCCCI S11237 [1,1,0,0,0,0|1,0,0]=3 506 B4R0.2 ICCCI A10836 [1,1,0,0,0,0|1,0,0]=3 507 B4R0.2 N#CCCBr 13138 [1,1,0,0,0,0|0,0,2]=4 508 B4R0.2 N#CCCN D77355 [1,1,0,0,0,0|0,0,1]=3 509 B4R0.2 N#CCCO D77638 [1,1,0,0,0,0|0,0,1]=3 510 B4R0.2 N#CCCS A10937 [1,1,0,0,0,0|0,0,2]=4 511 B4R0.2 NCCCBr AC7868 [1,1,0,0,0,0|0,0,0]=2 512 B4R0.2 NCCCCl D70608 [1,1,0,0,0,0|0,0,0]=2 513 B4R0.2 NCCCO D77871 [1,1,0,0,0,0|0,0,0]=2 514 B4R0.2 NCCON SC1781 [1,1,0,0,0,0|0,0,0]=2 515 B4R0.2 NNCCO D77684 [1,1,0,0,0,0|0,0,0]=2 516 B4R0.2 NOCCO 32348 [1,1,0,0,0,0|0,0,0]=2 517 B4R0.2 OCCCBr 36754 [1,1,0,0,0,0|1,0,0]=3 518 B4R0.2 OCCCF 61100 [1,1,0,0,0,0|1,0,0]=3 519 B4R0.2 OCCCI 75858 [1,1,0,0,0,0|1,0,0]=3 520 B4R0.2 SCCCS F20376 [1,1,0,0,0,0|1,0,0]=3 521 B4R0.3 CC(C)(C)I D88747 [1,1,0,0,0,0|1,0,0]=3 522 B4R0.3 CC(C)(C)N D83855 [1,1,0,0,0,0|1,0,0]=3 523 B4R0.3 CC(C)(C)N D89117 [1,1,0,0,0,0|1,0,0]=3 524 B4R0.3 CC(C)(C)N F14004 [1,1,0,0,0,0|1,0,0]=3 525 B4R0.3 CC(C)(C)[O-] D78008 [1,1,0,0,0,0|0,0,1]=3 526 B4R0.3 CC(C)(C)[O-] D78330 [1,1,0,0,0,0|0,0,1]=3 527 B4R0.3 CC(C)(C)[O-] D88327 [1,1,0,0,0,0|0,0,1]=3 528 B4R0.3 CP(=O)(O)O D95909 [1,1,0,0,0,0|2,0,0]=4 529 B4R0.3 CS(=O)(=O)O AT25153 [1,1,0,0,0,0|2,0,0]=4 530 B4R0.3 CS(C)(=N)=O F31251 [1,1,0,0,0,0|1,0,1]=4 531 B4R0.3 CS(C)(=O)=O D70240 [1,1,0,0,0,0|1,0,1]=4 532 B4R0.3 CS(N)(=O)=O AC7862 [1,1,0,0,0,0|1,0,1]=4 533 B4R0.3 C[N+](C)(C)C A10946 [1,1,0,0,0,0|2,0,0]=4 534 B4R0.3 C[N+](C)(C)C AC7796 [1,1,0,0,0,0|2,0,0]=4 535 B4R0.3 C[N+](C)(C)C AT22119 [1,1,0,0,0,0|2,0,0]=4 536 B4R0.3 C[N+](C)(C)C D77756 [1,1,0,0,0,0|2,0,0]=4 537 B4R0.3 C[N+](C)(C)C D78250 [1,1,0,0,0,0|2,0,0]=4 538 B4R0.3 C[N+](C)(C)C D95388 [1,1,0,0,0,0|2,0,0]=4 539 B4R0.3 C[N+](C)(C)C D95778 [1,1,0,0,0,0|2,0,0]=4 540 B4R0.3 C[N+](C)(C)C FD10633 [1,1,0,0,0,0|2,0,0]=4 541 B4R0.3 C[N+](C)(C)C H10703 [1,1,0,0,0,0|2,0,0]=4 542 B4R0.3 C[N+](C)(C)C H10935 [1,1,0,0,0,0|2,0,0]=4 543 B4R0.3 C[N+](C)(C)C O12146 [1,1,0,0,0,0|2,0,0]=4 544 B4R0.3 C[N+](C)(C)[O-] D70574 [1,1,0,0,0,0|1,0,1]=4 545 B4R0.3 C[S+](C)(C)=O A11312 [1,1,0,0,0,0|1,0,1]=4 546 B4R0.3 C[S+](C)(C)=O AC7850 [1,1,0,0,0,0|1,0,1]=4 547 B4R0.3 C[S+](C)(C)=O AC8170 [1,1,0,0,0,0|1,0,1]=4 548 B4R0.3 C[Si](C)(C)Br D88750 [1,1,0,0,0,0|1,1,0]=4 549 B4R0.3 C[Si](C)(C)I F15417 [1,1,0,0,0,0|1,1,0]=4 550 B4R0.3 C[Si](C)(C)[O-] 76749 [1,1,0,0,0,0|0,1,1]=4 551 B4R0.3 C[Si](C)(C)[O-] D86377 [1,1,0,0,0,0|0,1,1]=4 552 B4R0.3 C[Sn](C)(C)C D95827 [1,1,0,0,0,0|2,0,0]=4 553 B6R0.1 C=C[C@@H](O)CCC D90922 [0,2,0,0,0,0|1,0,1]=4 554 B6R0.1 CCC[C@@H](Cl)CC D76318 [0,2,0,0,0,0|2,0,0]=4 555 B6R0.1 CCC[C@H](C)CCl D89415 [0,2,0,0,0,0|2,0,0]=4 556 B6R0.1 CCC[C@H](N)CO A10468 [0,2,0,0,0,0|2,0,0]=4 557 B6R0.1 CCC[C@H](O)CO 73676 [0,2,0,0,0,0|1,0,0]=3 558 B6R0.1 CCOC(=O)CN C93496 [0,2,0,0,0,0|0,0,2]=4 559 B6R0.1 CCO[C@@H](C)CC D88933 [0,2,0,0,0,0|1,0,0]=3 560 B6R0.1 CCO\C(C)=N\O 23036 [0,2,0,0,0,0|1,0,1]=4 561 B6R0.1 CCO\C(C)=N\O H10740 [0,2,0,0,0,0|1,0,1]=4 562 B6R0.1 CNCC(=O)NC 71568 [0,2,0,0,0,0|0,0,2]=4 563 B6R0.1 CNCC(=O)OC 73733 [0,2,0,0,0,0|0,0,2]=4 564 B6R0.1 CNC[C@H](O)CO CL4501 [0,2,0,0,0,0|0,0,0]=2 565 B6R0.1 COC(=O)CCN S12362 [0,2,0,0,0,0|0,0,2]=4 566 B6R0.1 COC[C@@H](O)CO H10736 [0,2,0,0,0,0|1,0,0]=3 567 B6R0.1 COC[C@H](O)CCl D84795 [0,2,0,0,0,0|1,0,0]=3 568 B6R0.1 CO[C@@H](C)CCO D77758 [0,2,0,0,0,0|1,0,0]=3 569 B6R0.1 CS[C@@H](C)CC=O D91557 [0,2,0,0,0,0|1,1,0]=4 570 B6R0.1 C[C@H](CO)CCN 78036 [0,2,0,0,0,0|0,0,0]=2 571 B6R0.1 C[C@H](CO)CCO 63982 [0,2,0,0,0,0|1,0,0]=3 572 B6R0.1 C[C@H](CO)CCO 70021 [0,2,0,0,0,0|1,0,0]=3 573 B6R0.1 N#CC[C@H](O)CCl 23634 [0,2,0,0,0,0|0,0,1]=3 574 B6R0.1 N#CC[C@H](O)CCl F20410 [0,2,0,0,0,0|0,0,1]=3 575 B6R0.1 OCC[C@H](O)CCl D94503 [0,2,0,0,0,0|1,0,0]=3 576 B6R0.1 OCC[C@H](O)CO 56159 [0,2,0,0,0,0|1,0,0]=3 577 B6R0.1 OCC[C@H](O)CO 56160 [0,2,0,0,0,0|1,0,0]=3 578 B6R0.1 OCC[C@H](O)CO AC2226 [0,2,0,0,0,0|1,0,0]=3 579 B6R0.1 O[C@H](CBr)CCBr F14612 [0,2,0,0,0,0|1,0,0]=3 580 B6R0.2 CC(C)CB(O)O 33194 [0,2,0,0,0,0|2,0,0]=4 581 B6R0.2 CC(C)CC(=O)O D78213 [0,2,0,0,0,0|2,0,0]=4 582 B6R0.2 CC(C)C[C@H](C)N 40017 [0,2,0,0,0,0|1,0,0]=3 583 B6R0.2 CC(C)NC(C)C 41183 [0,2,0,0,0,0|2,0,0]=4 584 B6R0.2 CC(C)NC(C)C D89143 [0,2,0,0,0,0|2,0,0]=4 585 B6R0.2 CC(C)NC(C)C D94741 [0,2,0,0,0,0|2,0,0]=4 586 B6R0.2 CC(C)NC(C)C D95064 [0,2,0,0,0,0|2,0,0]=4 587 B6R0.2 CC(C)NC(N)=S D86344 [0,2,0,0,0,0|1,0,1]=4 588 B6R0.2 CC(C)OC(N)=O D81825 [0,2,0,0,0,0|1,0,1]=4 589 B6R0.2 CC(O)CC(C)O D91996 [0,2,0,0,0,0|1,0,0]=3 590 B6R0.2 CN(C)CC(=O)O 28781 [0,2,0,0,0,0|1,0,1]=4 591 B6R0.2 CN(C)CC(=O)O 73674 [0,2,0,0,0,0|1,0,1]=4 592 B6R0.2 CN(C)CC(N)=S F15120 [0,2,0,0,0,0|2,0,0]=4 593 B6R0.2 C[C@H](Cl)CC(=O)Cl AC1766 [0,2,0,0,0,0|2,0,0]=4 594 B6R0.2 C[C@H](Cl)CC(=O)O D89206 [0,2,0,0,0,0|2,0,0]=4 595 B6R0.2 C[C@H](N)CC(=O)O 62356 [0,2,0,0,0,0|1,0,1]=4 596 B6R0.2 C[C@H](N)CC(=O)O 62357 [0,2,0,0,0,0|1,0,1]=4 597 B6R0.2 C[C@H](N)CC(=O)O 62358 [0,2,0,0,0,0|1,0,1]=4 598 B6R0.2 C[C@H](N)CC(=O)O 62359 [0,2,0,0,0,0|1,0,1]=4 599 B6R0.2 C[C@H](N)CC(=O)O 62363 [0,2,0,0,0,0|1,0,1]=4 600 B6R0.2 C[C@H](N)CN(C)C 76719 [0,2,0,0,0,0|1,0,0]=3 601 B6R0.2 C[C@H](O)CC(=O)O D84191 [0,2,0,0,0,0|1,0,0]=3 602 B6R0.2 C[C@H](O)CC(=O)O O10175 [0,2,0,0,0,0|1,0,0]=3 603 B6R0.2 C[C@H](O)CC(=O)[O-] 23392 [0,2,0,0,0,0|1,0,0]=3 604 B6R0.2 C[C@H](O)CC(=O)[O-] H10236 [0,2,0,0,0,0|1,0,0]=3 605 B6R0.2 C[C@H](O)CN(C)C D93027 [0,2,0,0,0,0|0,0,0]=2 606 B6R0.2 C[C@H](O)C[C@H](C)O 73920 [0,2,0,0,0,0|1,0,0]=3 607 B6R0.2 C[C@H](O)C[C@H](C)O D74604 [0,2,0,0,0,0|1,0,0]=3 608 B6R0.2 C[C@H](O)C[C@H](C)O T72451 [0,2,0,0,0,0|1,0,0]=3 609 B6R0.3 CC(C)C(=N)NO 71448 [0,2,0,0,0,0|1,0,1]=4 610 B6R0.3 CC(C)C(=N)NO AC7221 [0,2,0,0,0,0|1,0,1]=4 611 B6R0.3 CC(C)C(=O)CBr 24581 [0,2,0,0,0,0|2,0,0]=4 612 B6R0.3 CC(C)C(=O)NN 71035 [0,2,0,0,0,0|1,0,1]=4 613 B6R0.3 CC(C)[C@@H](N)CO 23132 [0,2,0,0,0,0|1,0,0]=3 614 B6R0.3 CC(C)[C@@H](N)CO 39407 [0,2,0,0,0,0|1,0,0]=3 615 B6R0.3 CC(C)[C@@H](N)CO A10466 [0,2,0,0,0,0|1,0,0]=3 616 B6R0.3 CC(C)\C(N)=N\O 71215 [0,2,0,0,0,0|1,0,1]=4 617 B6R0.3 CCC(=O)[C@H](C)Br T71350 [0,2,0,0,0,0|2,0,0]=4 618 B6R0.3 CCC(O)C(C)O D93064 [0,2,0,0,0,0|1,0,0]=3 619 B6R0.3 CC[C@H](Br)C(=O)O P18633 [0,2,0,0,0,0|2,0,0]=4 620 B6R0.3 CC[C@H](Br)C(=O)O P18634 [0,2,0,0,0,0|2,0,0]=4 621 B6R0.3 CC[C@H](Br)C(N)=O F30757 [0,2,0,0,0,0|1,0,1]=4 622 B6R0.3 CC[C@H](C)B(O)O 33152 [0,2,0,0,0,0|1,0,0]=3 623 B6R0.3 CC[C@H](C)C(=O)O 88657 [0,2,0,0,0,0|1,0,0]=3 624 B6R0.3 CC[C@H](C)C(=O)O 88663 [0,2,0,0,0,0|1,0,0]=3 625 B6R0.3 CC[C@H](Cl)C(=O)O D89205 [0,2,0,0,0,0|2,0,0]=4 626 B6R0.3 CC[C@H](N)C(=O)O 11781 [0,2,0,0,0,0|1,0,1]=4 627 B6R0.3 CC[C@H](N)C(=O)O 23105 [0,2,0,0,0,0|1,0,1]=4 628 B6R0.3 CC[C@H](N)C(=O)O 25309 [0,2,0,0,0,0|1,0,1]=4 629 B6R0.3 CC[C@H](N)C(=O)O 80046 [0,2,0,0,0,0|1,0,1]=4 630 B6R0.3 CC[C@H](N)C(N)=O F11533 [0,2,0,0,0,0|1,0,1]=4 631 B6R0.3 CC[C@H](N)[C@@H](C)O D79477 [0,2,0,0,0,0|0,0,0]=2 632 B6R0.3 CC[C@H](O)C(=O)O 24676 [0,2,0,0,0,0|1,0,1]=4 633 B6R0.3 CC[C@H](O)C(=O)O A11368 [0,2,0,0,0,0|1,0,1]=4 634 B6R0.3 CC[C@H](O)C(=O)O D90822 [0,2,0,0,0,0|1,0,1]=4 635 B6R0.3 CC[C@H](O)C(=O)[O-] S10336 [0,2,0,0,0,0|1,0,1]=4 636 B6R0.3 CC[C@H](O)C(=O)[O-] S10400 [0,2,0,0,0,0|1,0,1]=4 637 B6R0.3 CN(C)C(=O)CN 24099 [0,2,0,0,0,0|0,0,2]=4 638 B6R0.3 CN(C)C(=O)CN S10593 [0,2,0,0,0,0|0,0,2]=4 639 B6R0.3 CN[C@@H](C)C(=O)O 28475 [0,2,0,0,0,0|1,0,1]=4 640 B6R0.3 CN[C@@H](C)C(=O)O FD21004 [0,2,0,0,0,0|1,0,1]=4 641 B6R0.3 CN[C@@H](C)C(=O)O FD21006 [0,2,0,0,0,0|1,0,1]=4 642 B6R0.3 COC(=O)[C@H](C)N AB10084 [0,2,0,0,0,0|0,0,2]=4 643 B6R0.3 COC(=O)[C@H](C)N AC7812 [0,2,0,0,0,0|0,0,2]=4 644 B6R0.3 COC(=O)[C@H](C)N FD21010 [0,2,0,0,0,0|0,0,2]=4 645 B6R0.3 COC(=O)[C@H](C)O C10549 [0,2,0,0,0,0|1,0,1]=4 646 B6R0.3 COC(=O)[C@H](C)O F11215 [0,2,0,0,0,0|1,0,1]=4 647 B6R0.3 COC(C)C(C)O 78000 [0,2,0,0,0,0|1,0,0]=3 648 B6R0.3 CO[C@@H](C)C(=O)O 25435 [0,2,0,0,0,0|1,0,1]=4 649 B6R0.3 CO[C@@H](C)C(=O)O 77786 [0,2,0,0,0,0|1,0,1]=4 650 B6R0.3 CO[C@@H](C)C(=O)O CS1158 [0,2,0,0,0,0|1,0,1]=4 651 B6R0.3 C[C@@H](CBr)C(=O)O A10794 [0,2,0,0,0,0|1,0,0]=3 652 B6R0.3 C[C@@H](CN)C(=O)O 22851 [0,2,0,0,0,0|0,0,0]=2 653 B6R0.3 C[C@@H](CN)C(=O)O 52204 [0,2,0,0,0,0|0,0,0]=2 654 B6R0.3 C[C@@H](CS)C(=O)O D91461 [0,2,0,0,0,0|1,0,0]=3 655 B6R0.3 C[C@H](O)[C@@H](N)CO 66706 [0,2,0,0,0,0|0,0,0]=2 656 B6R0.3 C[C@H](O)[C@@H](N)CO F11954 [0,2,0,0,0,0|0,0,0]=2 657 B6R0.3 NC(=O)[C@@H](Br)CBr D95258 [0,2,0,0,0,0|1,0,1]=4 658 B6R0.3 NC(=O)[C@@H](Cl)CCl D89971 [0,2,0,0,0,0|1,0,1]=4 659 B6R0.3 NC(=O)[C@@H](N)CO 71065 [0,2,0,0,0,0|1,0,1]=4 660 B6R0.3 NC(=O)[C@@H](N)CO FD3061 [0,2,0,0,0,0|1,0,1]=4 661 B6R0.3 NC[C@H](N)C(=O)O 22838 [0,2,0,0,0,0|1,0,0]=3 662 B6R0.3 NC[C@H](N)C(=O)O 51944 [0,2,0,0,0,0|1,0,0]=3 663 B6R0.3 NC[C@H](N)C(=O)O 51945 [0,2,0,0,0,0|1,0,0]=3 664 B6R0.3 NC[C@H](N)C(=O)O FD1046 [0,2,0,0,0,0|1,0,0]=3 665 B6R0.3 NC[C@H](O)C(=O)O 50049 [0,2,0,0,0,0|0,0,1]=3 666 B6R0.3 NC[C@H](O)C(=O)O C10711 [0,2,0,0,0,0|0,0,1]=3 667 B6R0.3 N[C@@H](CCl)C(=O)O 77992 [0,2,0,0,0,0|1,0,1]=4 668 B6R0.3 N[C@@H](CCl)C(=O)O F11547 [0,2,0,0,0,0|1,0,1]=4 669 B6R0.3 N[C@@H](CCl)C(=O)O FD21123 [0,2,0,0,0,0|1,0,1]=4 670 B6R0.3 N[C@@H](CO)C(=O)O 29580 [0,2,0,0,0,0|1,0,1]=4 671 B6R0.3 N[C@@H](CO)C(=O)O 30744 [0,2,0,0,0,0|1,0,1]=4 672 B6R0.3 N[C@@H](CO)C(=O)O D70822 [0,2,0,0,0,0|1,0,1]=4 673 B6R0.3 N[C@@H](CS)C(=O)O 22868 [0,2,0,0,0,0|1,0,1]=4 674 B6R0.3 N[C@@H](CS)C(=O)O 24506 [0,2,0,0,0,0|1,0,1]=4 675 B6R0.3 N[C@@H](CS)C(=O)O 37900 [0,2,0,0,0,0|1,0,1]=4 676 B6R0.3 N[C@@H](CS)C(=O)O AC8040 [0,2,0,0,0,0|1,0,1]=4 677 B6R0.3 N[C@@H](CS)C(=O)O E72644 [0,2,0,0,0,0|1,0,1]=4 678 B6R0.3 N[C@@H](CS)C(=O)O FD21265 [0,2,0,0,0,0|1,0,1]=4 679 B6R0.3 N[C@@H](CS)C(=O)O FD21267 [0,2,0,0,0,0|1,0,1]=4 680 B6R0.3 N[C@@H](CS)C(=O)O FD21272 [0,2,0,0,0,0|1,0,1]=4 681 B6R0.3 N[C@@H](CS)C(=O)O FD3010 [0,2,0,0,0,0|1,0,1]=4 682 B6R0.3 O=C(O)[C@@H](Br)CBr O10565 [0,2,0,0,0,0|2,0,0]=4 683 B6R0.3 O=C(O)[C@@H](Br)CO AB10178 [0,2,0,0,0,0|2,0,0]=4 684 B6R0.3 O=C(O)[C@@H](Cl)CCl D89648 [0,2,0,0,0,0|2,0,0]=4 685 B6R0.3 O=C(O)[C@@H](O)CO A51166 [0,2,0,0,0,0|1,0,1]=4 686 B6R0.4 C=C(C)CNCC D95542 [0,2,0,0,0,0|1,0,1]=4 687 B6R0.4 CC(=O)NCCN D70867 [0,2,0,0,0,0|0,0,2]=4 688 B6R0.4 CC(C)CCCBr O10389 [0,2,0,0,0,0|2,0,0]=4 689 B6R0.4 CC(C)CCCO F20439 [0,2,0,0,0,0|2,0,0]=4 690 B6R0.4 CC(C)NCCCl 20398 [0,2,0,0,0,0|2,0,0]=4 691 B6R0.4 CC(C)NCCO D78491 [0,2,0,0,0,0|2,0,0]=4 692 B6R0.4 CCOCC(C)C D93520 [0,2,0,0,0,0|2,0,0]=4 693 B6R0.4 CNCCC(=O)O 29150 [0,2,0,0,0,0|1,0,1]=4 694 B6R0.4 CNCCC(=O)O C76064 [0,2,0,0,0,0|1,0,1]=4 695 B6R0.4 CNCCN(C)C 20029 [0,2,0,0,0,0|2,0,0]=4 696 B6R0.4 CNCCN(C)C 24589 [0,2,0,0,0,0|2,0,0]=4 697 B6R0.4 C[C@H](Br)CCCBr F14613 [0,2,0,0,0,0|2,0,0]=4 698 B6R0.4 C[C@H](O)CCCO 22874 [0,2,0,0,0,0|1,0,0]=3 699 B6R0.4 NCCCC(=O)O D70585 [0,2,0,0,0,0|1,0,1]=4 700 B6R0.4 O=CNCC(=O)O AC8948 [0,2,0,0,0,0|1,0,1]=4 701 B6R0.5 CC(C)(C)CC=O 60546 [0,2,0,0,0,0|2,0,0]=4 702 B6R0.5 CC(C)(C)CCBr 29514 [0,2,0,0,0,0|2,0,0]=4 703 B6R0.5 CC(C)(C)CCCl D95900 [0,2,0,0,0,0|2,0,0]=4 704 B6R0.5 CC(C)(C)CCO 61808 [0,2,0,0,0,0|2,0,0]=4 705 B6R0.5 CC(C)(N)CCO F13529 [0,2,0,0,0,0|2,0,0]=4 706 B6R0.5 CC(C)(O)CC#N D88032 [0,2,0,0,0,0|0,0,1]=3 707 B6R0.5 CC(C)(O)CCBr RB3141 [0,2,0,0,0,0|1,0,0]=3 708 B6R0.5 CC(C)(S)CCO D91597 [0,2,0,0,0,0|1,1,0]=4 709 B6R0.5 CCCC(C)(C)Cl H10235 [0,2,0,0,0,0|2,0,0]=4 710 B6R0.5 CNCC(C)(C)C D94980 [0,2,0,0,0,0|1,0,0]=3 711 B6R0.5 CNCC(C)(C)C F20240 [0,2,0,0,0,0|1,0,0]=3 712 B6R0.5 CNCC(C)(C)O W12311 [0,2,0,0,0,0|0,0,0]=2 713 B6R0.5 COCC(C)(C)N 28354 [0,2,0,0,0,0|2,0,0]=4 714 B6R0.5 COCC(C)(C)N 32588 [0,2,0,0,0,0|2,0,0]=4 715 B6R0.5 COCC(C)(C)O 67570 [0,2,0,0,0,0|1,0,0]=3 716 B6R0.5 CS(=O)(=O)CCN AR2651 [0,2,0,0,0,0|1,0,1]=4 717 B6R0.5 CS(=O)(=O)CCN C77681 [0,2,0,0,0,0|1,0,1]=4 718 B6R0.5 NCCC(F)(F)F P15354 [0,2,0,0,0,0|2,0,0]=4 719 B6R0.5 NCCP(=O)(O)O C73847 [0,2,0,0,0,0|2,0,0]=4 720 B6R0.5 NCCS(=O)(=O)O D78121 [0,2,0,0,0,0|2,0,0]=4 721 B6R0.5 NNCC(F)(F)F F20477 [0,2,0,0,0,0|2,0,0]=4 722 B6R0.8 C#C[C@@](C)(N)CC 52216 [0,2,0,0,0,0|2,0,0]=4 723 B6R0.8 CC(C)(C#N)CO O11012 [0,2,0,0,0,0|0,0,2]=4 724 B6R0.8 CC(C)(C=O)CO 39324 [0,2,0,0,0,0|1,0,1]=4 725 B6R0.8 CC(C)(CBr)CBr S10693 [0,2,0,0,0,0|2,0,0]=4 726 B6R0.8 CC(C)(CN)CN D89885 [0,2,0,0,0,0|1,0,0]=3 727 B6R0.8 CC(C)(CN)CO 35391 [0,2,0,0,0,0|0,0,0]=2 728 B6R0.8 CC(C)(CO)CBr D97756 [0,2,0,0,0,0|1,0,0]=3 729 B6R0.8 CC(C)(CO)CCl D84357 [0,2,0,0,0,0|1,0,0]=3 730 B6R0.8 CC(C)(CO)CO D71071 [0,2,0,0,0,0|1,0,0]=3 731 B6R0.8 CC[C@](C)(O)C#N 22165 [0,2,0,0,0,0|1,0,0]=3 732 B6R0.8 CNC(C)(C)CO F19204 [0,2,0,0,0,0|2,0,0]=4 733 B6R0.8 COC(C)(C)CO I10175 [0,2,0,0,0,0|1,0,0]=3 734 B6R0.8 CO[Si](C)(C)CCl I11033 [0,2,0,0,0,0|1,1,0]=4 735 B6R0.8 NCC(F)(F)CO P12538 [0,2,0,0,0,0|1,0,0]=3 736 B6R0.8 OCC(F)(F)CO F52367 [0,2,0,0,0,0|2,0,0]=4 737 B6R0.9 C=CC(OC)OC A10988 [0,2,0,0,0,0|1,0,1]=4 738 B6R0.9 CCC(CC)CBr D88873 [0,2,0,0,0,0|2,0,0]=4 739 B6R0.9 CCC(CC)CO D78539 [0,2,0,0,0,0|1,0,0]=3 740 B6R0.9 CCC(CC)NC 30677 [0,2,0,0,0,0|2,0,0]=4 741 B6R0.9 CCC(CC)NN AB9880 [0,2,0,0,0,0|2,0,0]=4 742 B6R0.9 CCC(CO)CO AB3752 [0,2,0,0,0,0|1,0,0]=3 743 B6R0.9 COC(C=O)OC D70286 [0,2,0,0,0,0|1,0,1]=4 744 B6R0.9 COC(CBr)OC P16529 [0,2,0,0,0,0|1,0,0]=3 745 B6R0.9 COC(CN)OC D72504 [0,2,0,0,0,0|0,0,0]=2 746 B6R0.9 COC(CO)OC 36713 [0,2,0,0,0,0|1,0,0]=3 747 B6R0.9 OCC(CO)CO 59936 [0,2,0,0,0,0|1,0,0]=3 748 B6R0.7 CC(=O)C(C)(C)O D88126 [0,2,0,0,0,0|1,0,1]=4 749 B6R0.7 CC(C)(Br)C(N)=O 29749 [0,2,0,0,0,0|1,0,1]=4 750 B6R0.7 CC(C)(C)C(=N)N 87492 [0,2,0,0,0,0|1,0,1]=4 751 B6R0.7 CC(C)(C)C(N)=O AC2528 [0,2,0,0,0,0|1,0,1]=4 752 B6R0.7 CC(C)(C)C(N)=S 28048 [0,2,0,0,0,0|1,0,1]=4 753 B6R0.7 CC(C)(C)[S@@](N)=O 97428 [0,2,0,0,0,0|2,0,0]=4 754 B6R0.7 CC(C)(C)[S@@](N)=O 97525 [0,2,0,0,0,0|2,0,0]=4 755 B6R0.7 CC(C)(C)[S@@](N)=O 97529 [0,2,0,0,0,0|2,0,0]=4 756 B6R0.7 CC(C)(N)C(=O)O AC8052 [0,2,0,0,0,0|1,0,1]=4 757 B6R0.7 CC(C)(N)C(N)=O 32273 [0,2,0,0,0,0|1,0,1]=4 758 B6R0.7 CC(C)(O)C(=N)N W10936 [0,2,0,0,0,0|0,0,1]=3 759 B6R0.7 CC(C)(O)C(=O)O S12287 [0,2,0,0,0,0|1,0,1]=4 760 B6R0.7 CC(C)(O)C(N)=O AC8009 [0,2,0,0,0,0|0,0,1]=3 761 B6R0.7 CC(C)C(C)(C)N 78493 [0,2,0,0,0,0|1,0,0]=3 762 B6R0.7 CC(C)S(N)(=O)=O 36373 [0,2,0,0,0,0|2,0,0]=4 763 B6R0.7 C[C@H](N)C(F)(F)F F30469 [0,2,0,0,0,0|2,0,0]=4 764 B6R0.7 C[C@H](N)C(F)(F)F F31275 [0,2,0,0,0,0|2,0,0]=4 765 B6R0.7 C[C@H](N)C(F)(F)F FD2033 [0,2,0,0,0,0|2,0,0]=4 766 B6R0.7 C[C@H](N)C(F)(F)F N12201 [0,2,0,0,0,0|2,0,0]=4 767 B6R0.7 C[C@H](O)C(F)(F)F 98339 [0,2,0,0,0,0|1,0,0]=3 768 B6R0.7 C[C@H](O)C(F)(F)F F13188 [0,2,0,0,0,0|1,0,0]=3 769 B4R1.1 C1CNC1 29084 [1,0,0,1,0,0|0,0,0]=2 770 B4R1.2 BrC1CC1 55622 [1,0,0,1,0,0|1,0,0]=3 771 B4R1.2 C[C@H]1CS1 D91944 [1,0,0,1,0,0|1,0,0]=3 772 B4R1.2 NC1CC1 P19977 [1,0,0,1,0,0|0,0,0]=2 773 B4R1.2 OC1CC1 87295 [1,0,0,1,0,0|1,0,0]=3 774 B6R1.2 Br[C@H]1CCNC1 23535 [0,1,0,1,0,0|1,0,0]=3 775 B6R1.2 Br[C@H]1CCOC1 25079 [0,1,0,1,0,0|2,0,0]=4 776 B6R1.2 CC1=NCCO1 F16112 [0,1,0,1,0,0|1,0,1]=4 777 B6R1.2 C[C@H]1CCCN1 11755 [0,1,0,1,0,0|2,0,0]=4 778 B6R1.2 C[C@H]1CCCN1 23331 [0,1,0,1,0,0|2,0,0]=4 779 B6R1.2 C[C@H]1CCCN1 64834 [0,1,0,1,0,0|2,0,0]=4 780 B6R1.2 C[C@H]1CCCN1 64835 [0,1,0,1,0,0|2,0,0]=4 781 B6R1.2 C[C@H]1CCCN1 64836 [0,1,0,1,0,0|2,0,0]=4 782 B6R1.2 C[C@H]1CCCS1 TD8134 [0,1,0,1,0,0|1,1,0]=4 783 B6R1.2 C[C@H]1CCNC1 69325 [0,1,0,1,0,0|1,0,0]=3 784 B6R1.2 C[C@H]1CCNC1 69329 [0,1,0,1,0,0|1,0,0]=3 785 B6R1.2 C[C@H]1CCOC1 F16704 [0,1,0,1,0,0|1,0,0]=3 786 B6R1.2 F[C@H]1CCNC1 26948 [0,1,0,1,0,0|1,0,0]=3 787 B6R1.2 F[C@H]1CCNC1 37160 [0,1,0,1,0,0|1,0,0]=3 788 B6R1.2 F[C@H]1CCNC1 83419 [0,1,0,1,0,0|1,0,0]=3 789 B6R1.2 IC1CCCC1 P10039 [0,1,0,1,0,0|2,0,0]=4 790 B6R1.2 I[C@H]1CCOC1 82009 [0,1,0,1,0,0|2,0,0]=4 791 B6R1.2 NC1CC=CC1 66023 [0,1,0,1,0,0|2,0,0]=4 792 B6R1.2 NC1CCCC1 22312 [0,1,0,1,0,0|2,0,0]=4 793 B6R1.2 N[C@H]1CCNC1 41400 [0,1,0,1,0,0|1,0,0]=3 794 B6R1.2 N[C@H]1CCNC1 52206 [0,1,0,1,0,0|1,0,0]=3 795 B6R1.2 N[C@H]1CCNC1 70366 [0,1,0,1,0,0|1,0,0]=3 796 B6R1.2 N[C@H]1CCNC1 N12040 [0,1,0,1,0,0|1,0,0]=3 797 B6R1.2 N[C@H]1CCNC1 S10941 [0,1,0,1,0,0|1,0,0]=3 798 B6R1.2 N[C@H]1CCNC1 T70189 [0,1,0,1,0,0|1,0,0]=3 799 B6R1.2 N[C@H]1CCOC1 24756 [0,1,0,1,0,0|2,0,0]=4 800 B6R1.2 N[C@H]1CCOC1 29281 [0,1,0,1,0,0|2,0,0]=4 801 B6R1.2 N[C@H]1CCOC1 37020 [0,1,0,1,0,0|2,0,0]=4 802 B6R1.2 N[C@H]1CCOC1 37021 [0,1,0,1,0,0|2,0,0]=4 803 B6R1.2 N[C@H]1CCOC1 53315 [0,1,0,1,0,0|2,0,0]=4 804 B6R1.2 N[C@H]1CCOC1 SC1299 [0,1,0,1,0,0|2,0,0]=4 805 B6R1.2 O=C1CCNC1 65410 [0,1,0,1,0,0|0,0,2]=4 806 B6R1.2 OC1=NNCC1 I10060 [0,1,0,1,0,0|1,0,1]=4 807 B6R1.2 OC1CC=CC1 68362 [0,1,0,1,0,0|1,0,0]=3 808 B6R1.2 O[C@@H]1CCCO1 31275 [0,1,0,1,0,0|1,0,0]=3 809 B6R1.2 O[C@H]1CCNC1 29173 [0,1,0,1,0,0|0,0,0]=2 810 B6R1.2 O[C@H]1CCNC1 29174 [0,1,0,1,0,0|0,0,0]=2 811 B6R1.2 O[C@H]1CCNC1 29175 [0,1,0,1,0,0|0,0,0]=2 812 B6R1.2 O[C@H]1CCNC1 38203 [0,1,0,1,0,0|0,0,0]=2 813 B6R1.2 O[C@H]1CCNC1 62968 [0,1,0,1,0,0|0,0,0]=2 814 B6R1.2 O[C@H]1CCNC1 62970 [0,1,0,1,0,0|0,0,0]=2 815 B6R1.2 O[C@H]1CCOC1 37369 [0,1,0,1,0,0|1,0,0]=3 816 B6R1.2 O[C@H]1CCOC1 66692 [0,1,0,1,0,0|1,0,0]=3 817 B6R1.2 O[C@H]1CCOC1 66694 [0,1,0,1,0,0|1,0,0]=3 818 B6R1.2 O[C@H]1CCSC1 W10543 [0,1,0,1,0,0|1,0,0]=3 819 B6R1.2 O[C@H]1CNOC1 31853 [0,1,0,1,0,0|0,0,0]=2 820 B6R1.2 SC1CCCC1 D89300 [0,1,0,1,0,0|1,1,0]=4 821 B6R1.3 BrCC[C@H]1CO1 30763 [0,1,0,1,0,0|1,0,0]=3 822 B6R1.3 CCNC1CC1 AC2514 [0,1,0,1,0,0|2,0,0]=4 823 B6R1.3 CCNC1CC1 F20037 [0,1,0,1,0,0|2,0,0]=4 824 B6R1.3 CNCC1CC1 71893 [0,1,0,1,0,0|1,0,0]=3 825 B6R1.3 COC[C@H]1CO1 D90741 [0,1,0,1,0,0|1,0,0]=3 826 B6R1.3 COC[C@H]1CO1 D90742 [0,1,0,1,0,0|1,0,0]=3 827 B6R1.3 COC[C@H]1CO1 F11173 [0,1,0,1,0,0|1,0,0]=3 828 B6R1.3 N#CCC1CC1 35740 [0,1,0,1,0,0|1,0,1]=4 829 B6R1.3 NCCC1CC1 38310 [0,1,0,1,0,0|1,0,0]=3 830 B6R1.3 NCCC1CC1 AB6939 [0,1,0,1,0,0|1,0,0]=3 831 B6R1.3 NNCC1CC1 BL010401 [0,1,0,1,0,0|1,0,0]=3 832 B6R1.3 OCCC1CC1 35626 [0,1,0,1,0,0|2,0,0]=4 833 B6R1.5 CN1CC(N)C1 55423 [0,1,0,1,0,0|1,0,0]=3 834 B6R1.5 NC1CC(=O)C1 33403 [0,1,0,1,0,0|0,0,2]=4 835 B6R1.5 NC1CC(O)C1 36119 [0,1,0,1,0,0|0,0,0]=2 836 B6R1.5 NC1CC(O)C1 37220 [0,1,0,1,0,0|0,0,0]=2 837 B6R1.5 N[C@H]1C[C@@H](O)C1 39165 [0,1,0,1,0,0|0,0,0]=2 838 B6R1.5 N[C@H]1C[C@H](Br)C1 D96555 [0,1,0,1,0,0|1,0,0]=3 839 B6R1.5 N[C@H]1C[C@H](N)C1 38582 [0,1,0,1,0,0|1,0,0]=3 840 B6R1.5 N[C@H]1C[C@H](O)C1 39166 [0,1,0,1,0,0|0,0,0]=2 841 B6R1.5 O=C1CC(Br)C1 38627 [0,1,0,1,0,0|2,0,0]=4 842 B6R1.9 N[C@H]1CC1(F)F 71668 [0,1,0,1,0,0|1,0,0]=3 843 B6R1.10 CC1(C)CNC1 61820 [0,1,0,1,0,0|1,0,0]=3 844 B6R1.10 CC1(N)CNC1 37384 [0,1,0,1,0,0|1,0,0]=3 845 B6R1.10 CC1(N)COC1 36209 [0,1,0,1,0,0|2,0,0]=4 846 B6R1.10 CC1(O)CNC1 54090 [0,1,0,1,0,0|0,0,0]=2 847 B6R1.10 CC1(O)COC1 69106 [0,1,0,1,0,0|1,0,0]=3 848 B6R1.10 FC1(F)CNC1 26221 [0,1,0,1,0,0|1,0,0]=3 849 B6R1.10 FC1(F)COC1 A51193 [0,1,0,1,0,0|2,0,0]=4 850 B6R1.11 C[C@H](N)C1CC1 30876 [0,1,0,1,0,0|1,0,0]=3 851 B6R1.11 C[C@H](N)C1CC1 71703 [0,1,0,1,0,0|1,0,0]=3 852 B6R1.11 C[C@H](N)C1CC1 72740 [0,1,0,1,0,0|1,0,0]=3 853 B6R1.11 C[C@H](N)C1CC1 F11381 [0,1,0,1,0,0|1,0,0]=3 854 B6R1.11 C[C@H](O)C1CC1 W10546 [0,1,0,1,0,0|1,0,0]=3 855 B6R1.11 N=C(N)C1CC1 59460 [0,1,0,1,0,0|1,0,1]=4 856 B6R1.11 N=C(N)C1CC1 W10323 [0,1,0,1,0,0|1,0,1]=4 857 B6R1.11 NC(=O)C1CC1 R10019 [0,1,0,1,0,0|1,0,1]=4 858 B6R1.11 NC(=S)C1CC1 82485 [0,1,0,1,0,0|1,0,1]=4 859 B6R1.11 O=C([O-])[C@@H]1CO1 RB3380 [0,1,0,1,0,0|1,0,1]=4 860 B6R1.6 BrCC1CCC1 55311 [0,1,0,1,0,0|2,0,0]=4 861 B6R1.6 BrCC1COC1 P12750 [0,1,0,1,0,0|1,0,0]=3 862 B6R1.6 CNC1CNC1 37853 [0,1,0,1,0,0|1,0,0]=3 863 B6R1.6 CNC1COC1 32882 [0,1,0,1,0,0|2,0,0]=4 864 B6R1.6 COC1CNC1 34638 [0,1,0,1,0,0|0,0,0]=2 865 B6R1.6 COC1CNC1 63504 [0,1,0,1,0,0|0,0,0]=2 866 B6R1.6 ClCC1COC1 29833 [0,1,0,1,0,0|1,0,0]=3 867 B6R1.6 ICC1CCC1 P15852 [0,1,0,1,0,0|2,0,0]=4 868 B6R1.6 ICC1COC1 80847 [0,1,0,1,0,0|1,0,0]=3 869 B6R1.6 IC[C@H]1CCO1 30641 [0,1,0,1,0,0|1,0,0]=3 870 B6R1.6 N#CC1CCC1 82484 [0,1,0,1,0,0|2,0,0]=4 871 B6R1.6 N#CC1CNC1 52028 [0,1,0,1,0,0|1,0,0]=3 872 B6R1.6 NCC1CCC1 33345 [0,1,0,1,0,0|1,0,0]=3 873 B6R1.6 NCC1CCC1 35685 [0,1,0,1,0,0|1,0,0]=3 874 B6R1.6 NCC1COC1 66389 [0,1,0,1,0,0|0,0,0]=2 875 B6R1.6 NCC1COC1 F14274 [0,1,0,1,0,0|0,0,0]=2 876 B6R1.6 NC[C@H]1CCO1 32892 [0,1,0,1,0,0|0,0,0]=2 877 B6R1.6 O=CC1CCC1 83143 [0,1,0,1,0,0|1,0,1]=4 878 B6R1.6 OCC1CCC1 24520 [0,1,0,1,0,0|1,0,0]=3 879 B6R1.6 OCC1CNC1 SC3671 [0,1,0,1,0,0|0,0,0]=2 880 B6R1.6 OCC1COC1 81312 [0,1,0,1,0,0|1,0,0]=3 881 B6R1.7 C=C[C@]1(C)CO1 11393 [0,1,0,1,0,0|1,0,1]=4 882 B6R1.7 CC1(CO)CC1 71010 [0,1,0,1,0,0|1,0,0]=3 883 B6R1.7 CCC1(N)CC1 P15302 [0,1,0,1,0,0|2,0,0]=4 884 B6R1.7 CCC1(O)CC1 P20221 [0,1,0,1,0,0|1,0,0]=3 885 B6R1.7 C[C@]1(CCl)CO1 29677 [0,1,0,1,0,0|1,0,0]=3 886 B6R1.7 NC1(CO)CC1 80110 [0,1,0,1,0,0|2,0,0]=4 887 B6R1.7 NCC1(O)CC1 27319 [0,1,0,1,0,0|0,0,0]=2