0 B7R0.1 BrCCCCCCBr D77996 [0,0,0,0,0,0|2,0,0]=2 1 B7R0.1 C#CCCCCCO 35608 [0,0,0,0,0,0|0,0,2]=2 2 B7R0.1 C#CCOCCOC W13675 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.1 C=CCCCCC=C F19559 [0,0,0,0,0,0|1,0,3]=4 4 B7R0.1 C=CCCCCCBr 34943 [0,0,0,0,0,0|1,0,2]=3 5 B7R0.1 C=CCCCCNC C75624 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.1 C=CCOCCCC D88441 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.1 CCCCCCCBr D78084 [0,0,0,0,0,0|1,0,0]=1 8 B7R0.1 CCCCCCCI D70828 [0,0,0,0,0,0|1,0,0]=1 9 B7R0.1 CCCCCCCS D90781 [0,0,0,0,0,0|0,1,0]=1 10 B7R0.1 CCCCOCCCl D89363 [0,0,0,0,0,0|2,0,0]=2 11 B7R0.1 CCCC\C=C\C=O 39424 [0,0,0,0,0,0|0,0,4]=4 12 B7R0.1 CNCCCCNC 29857 [0,0,0,0,0,0|3,0,0]=3 13 B7R0.1 COCCOCCBr AC1298 [0,0,0,0,0,0|3,0,0]=3 14 B7R0.1 COCCOCCN F19842 [0,0,0,0,0,0|3,0,0]=3 15 B7R0.1 COCCOCCO D78002 [0,0,0,0,0,0|2,0,0]=2 16 B7R0.1 COCOCCC#N 32633 [0,0,0,0,0,0|3,0,1]=4 17 B7R0.1 CSCCCN=C=S D91571 [0,0,0,0,0,0|2,1,1]=4 18 B7R0.1 ClCCCCCCBr AC1307 [0,0,0,0,0,0|2,0,0]=2 19 B7R0.1 ClCCCCCCI O10399 [0,0,0,0,0,0|2,0,0]=2 20 B7R0.1 ICCCCCCI D78160 [0,0,0,0,0,0|2,0,0]=2 21 B7R0.1 N#CCCCCCBr 76351 [0,0,0,0,0,0|2,0,1]=3 22 B7R0.1 N#CCCCCCN D92992 [0,0,0,0,0,0|2,0,1]=3 23 B7R0.1 NCCCCCCN H11757 [0,0,0,0,0,0|2,0,0]=2 24 B7R0.1 NCCCCCCO 74060 [0,0,0,0,0,0|1,0,0]=1 25 B7R0.1 NCCCNCCBr 37146 [0,0,0,0,0,0|3,0,0]=3 26 B7R0.1 NCCCNCCO 37148 [0,0,0,0,0,0|2,0,0]=2 27 B7R0.1 NCCNCCCO H11394 [0,0,0,0,0,0|2,0,0]=2 28 B7R0.1 NCCSSCCN 28637 [0,0,0,0,0,0|4,0,0]=4 29 B7R0.1 NCC[Se][Se]CCN H10234 [0,0,0,0,0,0|4,0,0]=4 30 B7R0.1 OCCCCCCBr 34408 [0,0,0,0,0,0|1,0,0]=1 31 B7R0.1 OCCCCCCCl D70146 [0,0,0,0,0,0|1,0,0]=1 32 B7R0.1 OCCCCCCS N11988 [0,0,0,0,0,0|1,0,0]=1 33 B7R0.1 SCCCCCCS D90840 [0,0,0,0,0,0|1,1,0]=2 34 B6R0.6 BrCCCCCBr D70772 [1,0,0,0,0,0|2,0,0]=3 35 B6R0.6 BrCCOCCBr 12226 [1,0,0,0,0,0|3,0,0]=4 36 B6R0.6 C#CCCCCO F10490 [1,0,0,0,0,0|0,0,2]=3 37 B6R0.6 C#CCOCCO F16468 [1,0,0,0,0,0|1,0,2]=4 38 B6R0.6 C=CCCCCBr F14895 [1,0,0,0,0,0|1,0,2]=4 39 B6R0.6 C=CCCCCCl N11935 [1,0,0,0,0,0|1,0,2]=4 40 B6R0.6 C=CCCCCO 35574 [1,0,0,0,0,0|0,0,2]=3 41 B6R0.6 CCC#CCCO F11743 [1,0,0,0,0,0|0,0,2]=3 42 B6R0.6 CCCC#CCO D90881 [1,0,0,0,0,0|0,0,2]=3 43 B6R0.6 CCCCCCI F20355 [1,0,0,0,0,0|1,0,0]=2 44 B6R0.6 CCCCCCN F19564 [1,0,0,0,0,0|1,0,0]=2 45 B6R0.6 CCCCCNC D91584 [1,0,0,0,0,0|1,0,0]=2 46 B6R0.6 CCCCN=C=S D91107 [1,0,0,0,0,0|1,1,1]=4 47 B6R0.6 CCCNCCC D89745 [1,0,0,0,0,0|1,0,0]=2 48 B6R0.6 CCCNCCO C10761 [1,0,0,0,0,0|1,0,0]=2 49 B6R0.6 CCCOCCCl H10822 [1,0,0,0,0,0|2,0,0]=3 50 B6R0.6 CCC\C=C\CO D78301 [1,0,0,0,0,0|0,0,2]=3 51 B6R0.6 CCNCCCN D82016 [1,0,0,0,0,0|2,0,0]=3 52 B6R0.6 CCNCCCO 31655 [1,0,0,0,0,0|1,0,0]=2 53 B6R0.6 CCNCCOC H11999 [1,0,0,0,0,0|2,0,0]=3 54 B6R0.6 CCOCCCCl D95770 [1,0,0,0,0,0|2,0,0]=3 55 B6R0.6 CCOCCCO D95933 [1,0,0,0,0,0|1,0,0]=2 56 B6R0.6 CC\C=C/CCO 73722 [1,0,0,0,0,0|0,0,2]=3 57 B6R0.6 CNCCCCO F10210 [1,0,0,0,0,0|1,0,0]=2 58 B6R0.6 COCCCCBr F13727 [1,0,0,0,0,0|2,0,0]=3 59 B6R0.6 COCCCCCl 28715 [1,0,0,0,0,0|2,0,0]=3 60 B6R0.6 COCCCCO D78159 [1,0,0,0,0,0|1,0,0]=2 61 B6R0.6 COCCOCCl H11303 [1,0,0,0,0,0|3,0,0]=4 62 B6R0.6 COCOCOC 75328 [1,0,0,0,0,0|3,0,0]=4 63 B6R0.6 C[NH2+]CCC[NH2+]C D90229 [1,0,0,0,0,0|2,0,0]=3 64 B6R0.6 ClCCCCCBr S10881 [1,0,0,0,0,0|2,0,0]=3 65 B6R0.6 ClCCCCCI A10955 [1,0,0,0,0,0|2,0,0]=3 66 B6R0.6 ClCCNCCCl 97536 [1,0,0,0,0,0|3,0,0]=4 67 B6R0.6 FCCCCCBr 24471 [1,0,0,0,0,0|2,0,0]=3 68 B6R0.6 ICCCCCI P10001 [1,0,0,0,0,0|2,0,0]=3 69 B6R0.6 ICCOCCI C90294 [1,0,0,0,0,0|3,0,0]=4 70 B6R0.6 N#CCCCCCl 28437 [1,0,0,0,0,0|2,0,1]=4 71 B6R0.6 N#CCCCCN S10714 [1,0,0,0,0,0|2,0,1]=4 72 B6R0.6 NCCCCCN D83408 [1,0,0,0,0,0|2,0,0]=3 73 B6R0.6 NCCCCCO I11482 [1,0,0,0,0,0|1,0,0]=2 74 B6R0.6 NCCNCCO D77720 [1,0,0,0,0,0|2,0,0]=3 75 B6R0.6 NCCOCCN 75244 [1,0,0,0,0,0|3,0,0]=4 76 B6R0.6 NCCOCCN 75301 [1,0,0,0,0,0|3,0,0]=4 77 B6R0.6 NCCOCCO C70233 [1,0,0,0,0,0|2,0,0]=3 78 B6R0.6 NCCSCCN FD10524 [1,0,0,0,0,0|3,0,0]=4 79 B6R0.6 O=CCCCCCl C10094 [1,0,0,0,0,0|1,0,2]=4 80 B6R0.6 O=CCCCCO F19841 [1,0,0,0,0,0|1,0,1]=3 81 B6R0.6 OCCCCCBr 23140 [1,0,0,0,0,0|1,0,0]=2 82 B6R0.6 OCCCCCCl O11412 [1,0,0,0,0,0|1,0,0]=2 83 B6R0.6 OCCNCCCl F50591 [1,0,0,0,0,0|2,0,0]=3 84 B6R0.6 OCCNCCO D92250 [1,0,0,0,0,0|2,0,0]=3 85 B6R0.6 OCCOCCBr S10705 [1,0,0,0,0,0|2,0,0]=3 86 B6R0.6 OCCOCCCl D72518 [1,0,0,0,0,0|2,0,0]=3 87 B6R0.6 SCCCCCS D92137 [1,0,0,0,0,0|1,1,0]=3 88 B6R0.6 SCCSCCS D91485 [1,0,0,0,0,0|2,1,0]=4 89 B8R0.1 CCOC(=O)CCCBr F11167 [0,1,0,0,0,0|2,0,1]=4 90 B8R0.1 CCOC(=O)CCCI 74907 [0,1,0,0,0,0|2,0,1]=4 91 B8R0.1 CCOC(=O)CCCN 20516 [0,1,0,0,0,0|2,0,1]=4 92 B8R0.4 BrCCCCCCCBr H11758 [0,1,0,0,0,0|1,0,0]=2 93 B8R0.4 C#CCCCCCCO 85580 [0,1,0,0,0,0|0,0,1]=2 94 B8R0.4 C=CCCCCCCBr 78390 [0,1,0,0,0,0|1,0,1]=3 95 B8R0.4 C=CCCCCCCCl I11995 [0,1,0,0,0,0|1,0,1]=3 96 B8R0.4 CCCCCCCCCl D97411 [0,1,0,0,0,0|1,0,0]=2 97 B8R0.4 CCCCCCCCI W18672 [0,1,0,0,0,0|1,0,0]=2 98 B8R0.4 CCCCCCCCN D91873 [0,1,0,0,0,0|1,0,0]=2 99 B8R0.4 CCCCCCCCN D91878 [0,1,0,0,0,0|1,0,0]=2 100 B8R0.4 CCCCCCCNC D82019 [0,1,0,0,0,0|1,0,0]=2 101 B8R0.4 CCCCCCN=C=S D95721 [0,1,0,0,0,0|0,1,1]=3 102 B8R0.4 CCCCC\C=C\C=O D91827 [0,1,0,0,0,0|0,0,3]=4 103 B8R0.4 CCCCC\C=C\CO D91843 [0,1,0,0,0,0|0,0,1]=2 104 B8R0.4 CCCCOCCC#N AC1754 [0,1,0,0,0,0|1,0,1]=3 105 B8R0.4 CCCCOCCOC A11001 [0,1,0,0,0,0|1,0,0]=2 106 B8R0.4 CCCC[SnH4+2]CCCC D95293 [0,1,0,0,0,0|1,0,0]=2 107 B8R0.4 CCCC[SnH4+2]CCCC D95356 [0,1,0,0,0,0|1,0,0]=2 108 B8R0.4 CCCSSSCCC D95313 [0,1,0,0,0,0|3,0,0]=4 109 B8R0.4 CCOCCOCCBr D97193 [0,1,0,0,0,0|2,0,0]=3 110 B8R0.4 CCOCCOCCO D72502 [0,1,0,0,0,0|1,0,0]=2 111 B8R0.4 COCCNCCOC F11888 [0,1,0,0,0,0|2,0,0]=3 112 B8R0.4 COCCOCCCBr S10711 [0,1,0,0,0,0|2,0,0]=3 113 B8R0.4 COCCOCCCN A10954 [0,1,0,0,0,0|2,0,0]=3 114 B8R0.4 COCCOCCOC D80970 [0,1,0,0,0,0|2,0,0]=3 115 B8R0.4 NCCCCCCCN O11823 [0,1,0,0,0,0|1,0,0]=2 116 B8R0.4 NCCCOCCCN T70571 [0,1,0,0,0,0|2,0,0]=3 117 B8R0.4 OCCCCCCCBr 34162 [0,1,0,0,0,0|0,0,0]=1 118 B8R0.4 OCCCCCCCCl D97219 [0,1,0,0,0,0|0,0,0]=1 119 B8R0.4 OCCCCCCCO H10510 [0,1,0,0,0,0|0,0,0]=1 120 B8R0.4 OCCCNCCCO O10901 [0,1,0,0,0,0|1,0,0]=2 121 B8R0.4 [N-]=[N+]=NCCOCCO C70236 [0,1,0,0,0,0|3,0,0]=4 122 B8R0.6 C=CC(=O)CCCCC D71008 [0,1,0,0,0,0|1,0,2]=4 123 B8R0.6 C=C[C@@H](O)CCCCC D91822 [0,1,0,0,0,0|1,0,1]=3 124 B8R0.6 CCCCC[C@@H](O)CC D78240 [0,1,0,0,0,0|1,0,0]=2 125 B8R0.6 CCCCNC(=O)CC D88679 [0,1,0,0,0,0|2,0,1]=4 126 B8R0.6 CCCCNC(=O)CCl 23765 [0,1,0,0,0,0|2,0,1]=4 127 B8R0.6 CCCCOC(=O)CN F52077 [0,1,0,0,0,0|2,0,1]=4 128 B8R0.6 CCCCOC(=O)CO D70201 [0,1,0,0,0,0|1,0,1]=3 129 B8R0.6 COC(=O)CCCCBr 76669 [0,1,0,0,0,0|2,0,1]=4 130 B8R0.6 COC(=O)CCCCCl D75917 [0,1,0,0,0,0|2,0,1]=4 131 B8R0.6 COC(=O)CCCCN 76218 [0,1,0,0,0,0|2,0,1]=4 132 B8R0.6 NCCCC[C@H](N)CO F52525 [0,1,0,0,0,0|1,0,0]=2 133 B8R0.6 OCCCC[C@H](O)CO 75130 [0,1,0,0,0,0|1,0,0]=2 134 B8R0.7 C#CCCCCC(=O)O 76366 [0,1,0,0,0,0|0,0,3]=4 135 B8R0.7 C=CCCCCB(O)O I12043 [0,1,0,0,0,0|1,0,2]=4 136 B8R0.7 C=CCCCCC(=O)O I11996 [0,1,0,0,0,0|0,0,3]=4 137 B8R0.7 CC(=O)OCCCCBr F16811 [0,1,0,0,0,0|2,0,1]=4 138 B8R0.7 CC(=O)OCCCCCl H10679 [0,1,0,0,0,0|2,0,1]=4 139 B8R0.7 CC(C)CCCCCO A10851 [0,1,0,0,0,0|0,0,0]=1 140 B8R0.7 CC(C)NCCCCO F10470 [0,1,0,0,0,0|1,0,0]=2 141 B8R0.7 CCCCCCB(O)O 33195 [0,1,0,0,0,0|1,0,0]=2 142 B8R0.7 CCCCCCC(=O)Cl A10863 [0,1,0,0,0,0|0,0,2]=3 143 B8R0.7 CCCCCCC(=O)[O-] D90422 [0,1,0,0,0,0|0,0,2]=3 144 B8R0.7 CCCCCCC(N)=O D93021 [0,1,0,0,0,0|0,0,2]=3 145 B8R0.7 CCCCCC[C@H](C)Br F21283 [0,1,0,0,0,0|1,0,0]=2 146 B8R0.7 CCCCCC[C@H](C)O AC1155 [0,1,0,0,0,0|0,0,0]=1 147 B8R0.7 CCCCCC[C@H](C)O D71187 [0,1,0,0,0,0|0,0,0]=1 148 B8R0.7 CCCCCC[C@H](C)O D81747 [0,1,0,0,0,0|0,0,0]=1 149 B8R0.7 CCCCCOC(=O)Cl D89273 [0,1,0,0,0,0|1,0,2]=4 150 B8R0.7 CCCCCOC(=S)[S-] D88265 [0,1,0,0,0,0|1,1,1]=4 151 B8R0.7 CCCCOCC(=O)O AC1559 [0,1,0,0,0,0|1,0,1]=3 152 B8R0.7 CCCC\C=C\B(O)O F10508 [0,1,0,0,0,0|1,0,2]=4 153 B8R0.7 CCCC\C=C\C(=O)O D90864 [0,1,0,0,0,0|0,0,3]=4 154 B8R0.7 CCNCCCN(C)C 31761 [0,1,0,0,0,0|3,0,0]=4 155 B8R0.7 CN(C)CCCCC#N AC2013 [0,1,0,0,0,0|2,0,1]=4 156 B8R0.7 COCCOCC(=O)O D74540 [0,1,0,0,0,0|2,0,1]=4 157 B8R0.7 NC(=O)CCCCCBr 74914 [0,1,0,0,0,0|1,0,2]=4 158 B8R0.7 O=C(Cl)CCCCCBr D88888 [0,1,0,0,0,0|1,0,2]=4 159 B8R0.7 O=C(O)CCCCCBr F11242 [0,1,0,0,0,0|1,0,1]=3 160 B8R0.7 O=C(O)CCCCCCl D77823 [0,1,0,0,0,0|1,0,1]=3 161 B8R0.7 O=C(O)CCCCCO S10488 [0,1,0,0,0,0|1,0,1]=3 162 B8R0.7 O=C(O)CCNCCO D94998 [0,1,0,0,0,0|2,0,1]=4 163 B8R0.7 O=C([O-])CCCCCO Y10610 [0,1,0,0,0,0|1,0,1]=3 164 B8R1.2 BrCC1CCCCC1 81459 [0,0,0,1,0,0|1,0,0]=2 165 B8R1.2 BrCC1CCNCC1 54450 [0,0,0,1,0,0|2,0,0]=3 166 B8R1.2 BrCC1CCOCC1 54616 [0,0,0,1,0,0|2,0,0]=3 167 B8R1.2 C#CC1CCCCC1 F16297 [0,0,0,1,0,0|1,0,1]=3 168 B8R1.2 C=CC1CCCCC1 D92778 [0,0,0,1,0,0|1,0,1]=3 169 B8R1.2 CCN1CCNCC1 P17082 [0,0,0,1,0,0|3,0,0]=4 170 B8R1.2 CC[C@H]1CCCCN1 D90478 [0,0,0,1,0,0|1,0,0]=2 171 B8R1.2 CC[C@H]1COCCN1 F13094 [0,0,0,1,0,0|2,0,0]=3 172 B8R1.2 CC[C@H]1COCCN1 F17622 [0,0,0,1,0,0|2,0,0]=3 173 B8R1.2 CC[C@H]1COCCN1 FD6007 [0,0,0,1,0,0|2,0,0]=3 174 B8R1.2 CNC1CCOCC1 32360 [0,0,0,1,0,0|3,0,0]=4 175 B8R1.2 CNC1CCOCC1 AB1551 [0,0,0,1,0,0|3,0,0]=4 176 B8R1.2 CN[C@H]1CCCNC1 33739 [0,0,0,1,0,0|3,0,0]=4 177 B8R1.2 COC1CCNCC1 29503 [0,0,0,1,0,0|3,0,0]=4 178 B8R1.2 COC1CCNCC1 30319 [0,0,0,1,0,0|3,0,0]=4 179 B8R1.2 CO[C@H]1CCCNC1 32736 [0,0,0,1,0,0|3,0,0]=4 180 B8R1.2 CO[C@H]1CCCNC1 32744 [0,0,0,1,0,0|3,0,0]=4 181 B8R1.2 CO[C@H]1CCCNC1 37169 [0,0,0,1,0,0|3,0,0]=4 182 B8R1.2 CO[C@H]1CCCNC1 37171 [0,0,0,1,0,0|3,0,0]=4 183 B8R1.2 CO[C@H]1CCCNC1 AB7412 [0,0,0,1,0,0|3,0,0]=4 184 B8R1.2 ClC[C@H]1CNCCO1 50754 [0,0,0,1,0,0|2,0,0]=3 185 B8R1.2 ICC1CCOCC1 62810 [0,0,0,1,0,0|2,0,0]=3 186 B8R1.2 N#CC1CCCCC1 F14026 [0,0,0,1,0,0|1,0,1]=3 187 B8R1.2 N#CC1CCCCN1 37817 [0,0,0,1,0,0|2,0,1]=4 188 B8R1.2 N#CC1CCNCC1 50765 [0,0,0,1,0,0|2,0,1]=4 189 B8R1.2 N#CC1CCNCC1 83447 [0,0,0,1,0,0|2,0,1]=4 190 B8R1.2 N#CC1CCOCC1 AB2989 [0,0,0,1,0,0|2,0,1]=4 191 B8R1.2 N#C[C@H]1CCCNC1 82699 [0,0,0,1,0,0|2,0,1]=4 192 B8R1.2 N#C[C@H]1CCCNC1 83525 [0,0,0,1,0,0|2,0,1]=4 193 B8R1.2 NCC1CCCCC1 FD10556 [0,0,0,1,0,0|1,0,0]=2 194 B8R1.2 NCC1CCNCC1 20503 [0,0,0,1,0,0|2,0,0]=3 195 B8R1.2 NCC1CCOCC1 51888 [0,0,0,1,0,0|2,0,0]=3 196 B8R1.2 NCC1CCOCC1 AB1593 [0,0,0,1,0,0|2,0,0]=3 197 B8R1.2 NC[C@H]1CCCCN1 F13324 [0,0,0,1,0,0|2,0,0]=3 198 B8R1.2 NC[C@H]1CCCCO1 29695 [0,0,0,1,0,0|1,0,0]=2 199 B8R1.2 NC[C@H]1CCCNC1 51408 [0,0,0,1,0,0|2,0,0]=3 200 B8R1.2 NC[C@H]1CCCNC1 AB01087 [0,0,0,1,0,0|2,0,0]=3 201 B8R1.2 NC[C@H]1CCCOC1 P10450 [0,0,0,1,0,0|2,0,0]=3 202 B8R1.2 NC[C@H]1CNCCO1 30960 [0,0,0,1,0,0|2,0,0]=3 203 B8R1.2 NC[C@H]1COCCO1 P10401 [0,0,0,1,0,0|2,0,0]=3 204 B8R1.2 NNC1CCCCC1 74084 [0,0,0,1,0,0|2,0,0]=3 205 B8R1.2 NNC1CCCCC1 BL010400 [0,0,0,1,0,0|2,0,0]=3 206 B8R1.2 NNC1CCOCC1 20334 [0,0,0,1,0,0|3,0,0]=4 207 B8R1.2 NNC1CCOCC1 BL010345 [0,0,0,1,0,0|3,0,0]=4 208 B8R1.2 NO[C@@H]1CCCCO1 FD1322 [0,0,0,1,0,0|2,0,0]=3 209 B8R1.2 O=CC1CCCCC1 39466 [0,0,0,1,0,0|0,0,2]=3 210 B8R1.2 O=CC1CCOCC1 61400 [0,0,0,1,0,0|1,0,2]=4 211 B8R1.2 O=CC1CCSCC1 29959 [0,0,0,1,0,0|1,0,2]=4 212 B8R1.2 O=NN1CCCCC1 D92816 [0,0,0,1,0,0|2,0,1]=4 213 B8R1.2 OCC1CCCCC1 73723 [0,0,0,1,0,0|0,0,0]=1 214 B8R1.2 OCC1CCNCC1 25838 [0,0,0,1,0,0|1,0,0]=2 215 B8R1.2 OCC1CCOCC1 66550 [0,0,0,1,0,0|1,0,0]=2 216 B8R1.2 OCC1CCSCC1 30719 [0,0,0,1,0,0|1,0,0]=2 217 B8R1.2 OC[C@@H]1CC=CCC1 AC7844 [0,0,0,1,0,0|0,0,2]=3 218 B8R1.2 OC[C@H]1CCC=CO1 60150 [0,0,0,1,0,0|1,0,2]=4 219 B8R1.2 OC[C@H]1CCCCN1 23778 [0,0,0,1,0,0|1,0,0]=2 220 B8R1.2 OC[C@H]1CCCCN1 25116 [0,0,0,1,0,0|1,0,0]=2 221 B8R1.2 OC[C@H]1CCCCN1 39317 [0,0,0,1,0,0|1,0,0]=2 222 B8R1.2 OC[C@H]1CCCCN1 69389 [0,0,0,1,0,0|1,0,0]=2 223 B8R1.2 OC[C@H]1CCCCO1 P17277 [0,0,0,1,0,0|1,0,0]=2 224 B8R1.2 OC[C@H]1CCCNC1 20066 [0,0,0,1,0,0|1,0,0]=2 225 B8R1.2 OC[C@H]1CCCNC1 25088 [0,0,0,1,0,0|1,0,0]=2 226 B8R1.2 OC[C@H]1CCCNC1 32724 [0,0,0,1,0,0|1,0,0]=2 227 B8R1.2 OC[C@H]1CNCCN1 I11548 [0,0,0,1,0,0|2,0,0]=3 228 B8R1.2 OC[C@H]1CNCCO1 AB7650 [0,0,0,1,0,0|2,0,0]=3 229 B8R1.2 OC[C@H]1CNCCO1 S11136 [0,0,0,1,0,0|2,0,0]=3 230 B8R1.2 OC[C@H]1CNCCO1 SC3861 [0,0,0,1,0,0|2,0,0]=3 231 B8R1.2 OC[C@H]1COCCN1 25766 [0,0,0,1,0,0|2,0,0]=3 232 B8R1.2 OC[C@H]1COCCN1 26437 [0,0,0,1,0,0|2,0,0]=3 233 B8R1.2 OC[C@H]1COCCN1 62952 [0,0,0,1,0,0|2,0,0]=3 234 B8R1.2 OC[C@H]1COCCO1 AC1016 [0,0,0,1,0,0|2,0,0]=3 235 B8R1.2 ON=C1CCOCC1 H10065 [0,0,0,1,0,0|2,0,1]=4 236 B8R1.2 ON=C1CCSCC1 F15694 [0,0,0,1,0,0|2,0,1]=4 237 B8R1.2 ONC1CCCCC1 77599 [0,0,0,1,0,0|1,0,0]=2 238 B8R1.2 ONC1CCCCC1 77600 [0,0,0,1,0,0|1,0,0]=2 239 B8R1.5 BrC1CCCCC1Br 23806 [0,0,0,1,0,0|2,0,0]=3 240 B8R1.5 Br[C@H]1CCCC[C@@H]1Br D90058 [0,0,0,1,0,0|2,0,0]=3 241 B8R1.5 C[C@H]1CCCC[C@@H]1N S11914 [0,0,0,1,0,0|1,0,0]=2 242 B8R1.5 C[C@H]1CCCC[C@H]1C D89702 [0,0,0,1,0,0|1,0,0]=2 243 B8R1.5 C[C@H]1CCCNC1=O P10093 [0,0,0,1,0,0|1,0,2]=4 244 B8R1.5 C[C@H]1CNCCC1=O 63757 [0,0,0,1,0,0|1,0,2]=4 245 B8R1.5 C[C@H]1CNCCC1=O 67436 [0,0,0,1,0,0|1,0,2]=4 246 B8R1.5 C[C@H]1CNCCN1C 38274 [0,0,0,1,0,0|3,0,0]=4 247 B8R1.5 C[C@H]1CNCCN1C P11797 [0,0,0,1,0,0|3,0,0]=4 248 B8R1.5 FC1CCCCC1Br T71186 [0,0,0,1,0,0|2,0,0]=3 249 B8R1.5 NC1CCCCC1O AB10042 [0,0,0,1,0,0|1,0,0]=2 250 B8R1.5 N[C@@H]1CCCC[C@@H]1O 67886 [0,0,0,1,0,0|1,0,0]=2 251 B8R1.5 N[C@@H]1CCCC[C@@H]1O 67887 [0,0,0,1,0,0|1,0,0]=2 252 B8R1.5 N[C@@H]1CCCC[C@@H]1O A51241 [0,0,0,1,0,0|1,0,0]=2 253 B8R1.5 N[C@H]1CCCC[C@@H]1N 28367 [0,0,0,1,0,0|2,0,0]=3 254 B8R1.5 N[C@H]1CCCC[C@@H]1N 28369 [0,0,0,1,0,0|2,0,0]=3 255 B8R1.5 N[C@H]1CCCC[C@@H]1N F16348 [0,0,0,1,0,0|2,0,0]=3 256 B8R1.5 N[C@H]1CCCC[C@@H]1O 22869 [0,0,0,1,0,0|1,0,0]=2 257 B8R1.5 N[C@H]1CCCC[C@@H]1O 28325 [0,0,0,1,0,0|1,0,0]=2 258 B8R1.5 N[C@H]1CCCC[C@@H]1O 67740 [0,0,0,1,0,0|1,0,0]=2 259 B8R1.5 N[C@H]1CCCC[C@@H]1O 67741 [0,0,0,1,0,0|1,0,0]=2 260 B8R1.5 N[C@H]1CCCC[C@@H]1O 74387 [0,0,0,1,0,0|1,0,0]=2 261 B8R1.5 N[C@H]1CCCC[C@@H]1O H10809 [0,0,0,1,0,0|1,0,0]=2 262 B8R1.5 N[C@H]1CCCC[C@H]1N 11201 [0,0,0,1,0,0|2,0,0]=3 263 B8R1.5 N[C@H]1COCC[C@@H]1O 38320 [0,0,0,1,0,0|2,0,0]=3 264 B8R1.5 N[C@H]1COCC[C@@H]1O 39243 [0,0,0,1,0,0|2,0,0]=3 265 B8R1.5 N[C@H]1COCC[C@@H]1O P19738 [0,0,0,1,0,0|2,0,0]=3 266 B8R1.5 N[C@H]1COCC[C@@H]1O W11754 [0,0,0,1,0,0|2,0,0]=3 267 B8R1.5 O=C1CCCC[C@@H]1Br 67635 [0,0,0,1,0,0|1,0,2]=4 268 B8R1.5 O=C1CCCC[C@@H]1Cl AC1582 [0,0,0,1,0,0|1,0,2]=4 269 B8R1.5 O=C1CCCC[C@@H]1F W17462 [0,0,0,1,0,0|1,0,2]=4 270 B8R1.5 OC1CCCCC1Cl D71128 [0,0,0,1,0,0|1,0,0]=2 271 B8R1.5 OC1CCCCC1O FD9018 [0,0,0,1,0,0|1,0,0]=2 272 B8R1.5 OC1OCCOC1O 77851 [0,0,0,1,0,0|3,0,0]=4 273 B8R1.5 O[C@H]1CCCC[C@@H]1F T72787 [0,0,0,1,0,0|1,0,0]=2 274 B8R1.5 O[C@H]1CCCC[C@@H]1O O12154 [0,0,0,1,0,0|1,0,0]=2 275 B8R1.5 O[C@H]1CNCC[C@@H]1F 37697 [0,0,0,1,0,0|2,0,0]=3 276 B8R1.8 BrCCC1OCCO1 79535 [0,0,0,1,0,0|2,0,0]=3 277 B8R1.8 BrCCN1CCCC1 54542 [0,0,0,1,0,0|2,0,0]=3 278 B8R1.8 CCCC1=NCCN1 D92082 [0,0,0,1,0,0|2,0,1]=4 279 B8R1.8 CCO[C@H]1CCNC1 31293 [0,0,0,1,0,0|3,0,0]=4 280 B8R1.8 CNC[C@H]1CCCN1 P18037 [0,0,0,1,0,0|2,0,0]=3 281 B8R1.8 CNC[C@H]1CCOC1 P16261 [0,0,0,1,0,0|3,0,0]=4 282 B8R1.8 COC[C@H]1CCCN1 11150 [0,0,0,1,0,0|2,0,0]=3 283 B8R1.8 ClCCN1CCCC1 27886 [0,0,0,1,0,0|2,0,0]=3 284 B8R1.8 N#CCC1CCCC1 97394 [0,0,0,1,0,0|1,0,1]=3 285 B8R1.8 N#CCN1CCCC1 29506 [0,0,0,1,0,0|2,0,1]=4 286 B8R1.8 N#CCN1CCCC1 77828 [0,0,0,1,0,0|2,0,1]=4 287 B8R1.8 NCCC1CCCC1 23538 [0,0,0,1,0,0|1,0,0]=2 288 B8R1.8 NCCN1CCCC1 AC1468 [0,0,0,1,0,0|2,0,0]=3 289 B8R1.8 OCCC1CCCC1 P10032 [0,0,0,1,0,0|0,0,0]=1 290 B8R1.8 OCCN1CCCC1 F14228 [0,0,0,1,0,0|1,0,0]=2 291 B8R1.8 OCC[C@H]1CCNC1 38792 [0,0,0,1,0,0|1,0,0]=2 292 B8R1.10 CCCOC1CNC1 28518 [0,0,0,1,0,0|3,0,0]=4 293 B8R1.11 CCN1CCCC1=O A10865 [0,0,0,1,0,0|1,0,2]=4 294 B8R1.11 CC[C@H]1CCCC1=O D83898 [0,0,0,1,0,0|0,0,2]=3 295 B8R1.11 CN1CCC[C@@H]1CN C74098 [0,0,0,1,0,0|2,0,0]=3 296 B8R1.11 CN1CCC[C@@H]1CN D82178 [0,0,0,1,0,0|2,0,0]=3 297 B8R1.11 CN1CCC[C@@H]1CO 33737 [0,0,0,1,0,0|1,0,0]=2 298 B8R1.11 CN1CCC[C@@H]1CO 33738 [0,0,0,1,0,0|1,0,0]=2 299 B8R1.11 CN1CCC[C@@H]1CO 34380 [0,0,0,1,0,0|1,0,0]=2 300 B8R1.12 OCC1CCC1CO P19699 [0,0,0,1,0,0|1,0,0]=2 301 B8R1.22 C=C1OCCCCO1 A10906 [0,0,0,1,0,0|1,0,2]=4 302 B8R1.22 CN1CCCNCC1 63976 [0,0,0,1,0,0|3,0,0]=4 303 B8R1.22 C[C@H]1CCCNCC1 72644 [0,0,0,1,0,0|2,0,0]=3 304 B8R1.22 ClC1CCCCCC1 D81846 [0,0,0,1,0,0|1,0,0]=2 305 B8R1.22 NC1CCCCCC1 F19821 [0,0,0,1,0,0|1,0,0]=2 306 B8R1.22 N[C@H]1CCCCNC1 51061 [0,0,0,1,0,0|2,0,0]=3 307 B8R1.22 N[C@H]1CCCCNC1 51996 [0,0,0,1,0,0|2,0,0]=3 308 B8R1.22 N[C@H]1CCCCNC1 A56046 [0,0,0,1,0,0|2,0,0]=3 309 B8R1.22 O=C1CCCCCN1 D70254 [0,0,0,1,0,0|1,0,2]=4 310 B8R1.22 O=C1CCCCCO1 D70255 [0,0,0,1,0,0|1,0,1]=3 311 B8R1.22 O=C1CCCNCC1 VT1100 [0,0,0,1,0,0|1,0,2]=4 312 B8R1.22 OC1CCCCCC1 D89285 [0,0,0,1,0,0|0,0,0]=1 313 B8R1.22 O[C@H]1CCCNCC1 36657 [0,0,0,1,0,0|1,0,0]=2 314 B8R1.22 O[C@H]1CCCNCC1 62252 [0,0,0,1,0,0|1,0,0]=2 315 B8R1.49 C1=CCCCCCC1 D89499 [0,0,0,1,0,0|1,0,1]=3 316 B5R0.2 BrCCCCBr D77910 [2,0,0,0,0,0|2,0,0]=4 317 B5R0.2 C#CCCCC 75209 [2,0,0,0,0,0|0,0,2]=4 318 B5R0.2 C#CCCCO 32105 [2,0,0,0,0,0|0,0,2]=4 319 B5R0.2 C=CCCCO 76184 [2,0,0,0,0,0|0,0,2]=4 320 B5R0.2 CCC#CCO F19221 [2,0,0,0,0,0|0,0,2]=4 321 B5R0.2 CCCCNN F17594 [2,0,0,0,0,0|2,0,0]=4 322 B5R0.2 CCCCON H11431 [2,0,0,0,0,0|2,0,0]=4 323 B5R0.2 CCCNCC F21346 [2,0,0,0,0,0|1,0,0]=3 324 B5R0.2 CCNCCN AB11316 [2,0,0,0,0,0|2,0,0]=4 325 B5R0.2 CCNCCO 20098 [2,0,0,0,0,0|1,0,0]=3 326 B5R0.2 CCOCCCl 29431 [2,0,0,0,0,0|2,0,0]=4 327 B5R0.2 CCSCCCl D89330 [2,0,0,0,0,0|2,0,0]=4 328 B5R0.2 CCSSCC D89662 [2,0,0,0,0,0|2,0,0]=4 329 B5R0.2 CNCCCCl F16501 [2,0,0,0,0,0|2,0,0]=4 330 B5R0.2 CNCCCN 37144 [2,0,0,0,0,0|2,0,0]=4 331 B5R0.2 CNCCCO 36133 [2,0,0,0,0,0|1,0,0]=3 332 B5R0.2 CNCCNC 39416 [2,0,0,0,0,0|2,0,0]=4 333 B5R0.2 CNCCOC D70346 [2,0,0,0,0,0|2,0,0]=4 334 B5R0.2 CNCCSC AC2521 [2,0,0,0,0,0|2,0,0]=4 335 B5R0.2 COCCCBr F11235 [2,0,0,0,0,0|2,0,0]=4 336 B5R0.2 COCCCCl H11766 [2,0,0,0,0,0|2,0,0]=4 337 B5R0.2 COCCCN D81053 [2,0,0,0,0,0|2,0,0]=4 338 B5R0.2 COCCOC D81126 [2,0,0,0,0,0|2,0,0]=4 339 B5R0.2 COCCOC D83907 [2,0,0,0,0,0|2,0,0]=4 340 B5R0.2 COCCOC F16635 [2,0,0,0,0,0|2,0,0]=4 341 B5R0.2 CSCCCO 79218 [2,0,0,0,0,0|1,0,0]=3 342 B5R0.2 CSCCC[NH3+] D91382 [2,0,0,0,0,0|2,0,0]=4 343 B5R0.2 C\C=C/CCC D90857 [2,0,0,0,0,0|0,0,2]=4 344 B5R0.2 ClCCCCBr F11271 [2,0,0,0,0,0|2,0,0]=4 345 B5R0.2 ClCCCCI A10998 [2,0,0,0,0,0|2,0,0]=4 346 B5R0.2 FCCCCBr D87758 [2,0,0,0,0,0|2,0,0]=4 347 B5R0.2 ICCCCI AC1274 [2,0,0,0,0,0|2,0,0]=4 348 B5R0.2 NCCCCBr 24475 [2,0,0,0,0,0|2,0,0]=4 349 B5R0.2 NCCCCN F17678 [2,0,0,0,0,0|2,0,0]=4 350 B5R0.2 NCCCCN N11902 [2,0,0,0,0,0|2,0,0]=4 351 B5R0.2 NCCCCO 51530 [2,0,0,0,0,0|1,0,0]=3 352 B5R0.2 OCCCCBr 54526 [2,0,0,0,0,0|1,0,0]=3 353 B5R0.2 OCCCCCl F11085 [2,0,0,0,0,0|1,0,0]=3 354 B5R0.2 OCCCCI D81265 [2,0,0,0,0,0|1,0,0]=3 355 B5R0.2 OCCNCO D91013 [2,0,0,0,0,0|2,0,0]=4 356 B7R0.3 C#C[C@@H](O)CCCC D90876 [1,1,0,0,0,0|0,0,2]=4 357 B7R0.3 CCCCC(=O)CC D90783 [1,1,0,0,0,0|0,0,1]=3 358 B7R0.3 CCCC[C@H](Br)CBr D93164 [1,1,0,0,0,0|1,0,0]=3 359 B7R0.3 CCCC[C@H](N)CO A11352 [1,1,0,0,0,0|0,0,0]=2 360 B7R0.3 CCCC[C@H](N)CO N12322 [1,1,0,0,0,0|0,0,0]=2 361 B7R0.3 CCCC[C@H](O)CO F11270 [1,1,0,0,0,0|0,0,0]=2 362 B7R0.3 CCOC[C@@H](O)CO H11846 [1,1,0,0,0,0|1,0,0]=3 363 B7R0.3 CSCC[C@H](N)CO T72236 [1,1,0,0,0,0|1,0,0]=3 364 B7R0.3 OCCC[C@H](O)CO T71793 [1,1,0,0,0,0|1,0,0]=3 365 B7R0.4 CC(=O)CCCCCl D89394 [1,1,0,0,0,0|1,0,1]=4 366 B7R0.4 CC(=O)SCCCO D86667 [1,1,0,0,0,0|1,0,1]=4 367 B7R0.4 CC(C)CCCCO D94723 [1,1,0,0,0,0|0,0,0]=2 368 B7R0.4 CC(C)NCCCO H11834 [1,1,0,0,0,0|1,0,0]=3 369 B7R0.4 CCCCCB(O)O 33673 [1,1,0,0,0,0|1,0,0]=3 370 B7R0.4 CCCCCC(=O)[O-] D82015 [1,1,0,0,0,0|0,0,2]=4 371 B7R0.4 CCCCCC(N)=O D89187 [1,1,0,0,0,0|0,0,2]=4 372 B7R0.4 CCCCC[C@H](C)N D90921 [1,1,0,0,0,0|0,0,0]=2 373 B7R0.4 CCCCC[C@H](C)O D83253 [1,1,0,0,0,0|0,0,0]=2 374 B7R0.4 CCCCOC(C)C D93400 [1,1,0,0,0,0|1,0,0]=3 375 B7R0.4 CCCCSC(C)=O 79049 [1,1,0,0,0,0|1,0,1]=4 376 B7R0.4 CN(C)CCCCN 76925 [1,1,0,0,0,0|2,0,0]=4 377 B7R0.4 CNCCCC(=O)O 20515 [1,1,0,0,0,0|1,0,1]=4 378 B7R0.4 CNCCCC(=O)O AB7427 [1,1,0,0,0,0|1,0,1]=4 379 B7R0.4 CNCCCN(C)C D94649 [1,1,0,0,0,0|2,0,0]=4 380 B7R0.4 C[C@H](O)CNCCN D90833 [1,1,0,0,0,0|2,0,0]=4 381 B7R0.4 C[C@H](O)CNCCO C13406 [1,1,0,0,0,0|1,0,0]=3 382 B7R0.4 NCCCCC(=O)O 76219 [1,1,0,0,0,0|1,0,1]=4 383 B7R0.4 NCCCCC(=O)O D78140 [1,1,0,0,0,0|1,0,1]=4 384 B7R0.4 O=C(O)CCCCBr 76255 [1,1,0,0,0,0|1,0,1]=4 385 B7R0.4 O=C(O)CCCCCl C10667 [1,1,0,0,0,0|1,0,1]=4 386 B7R0.4 O=C([O-])CCCCO F13839 [1,1,0,0,0,0|1,0,1]=4 387 B7R0.7 CCCC(N)CCC 28065 [1,1,0,0,0,0|0,0,0]=2 388 B7R0.7 CCCC(O)CCC H10221 [1,1,0,0,0,0|0,0,0]=2 389 B7R0.7 CCCN(C)CCC D95729 [1,1,0,0,0,0|1,0,0]=3 390 B7R0.7 CCC[C@H](C)CCO T71716 [1,1,0,0,0,0|0,0,0]=2 391 B7R0.7 CCC[C@H](S)CCO D84193 [1,1,0,0,0,0|0,0,0]=2 392 B7R0.7 CCOC(=O)CCO 30936 [1,1,0,0,0,0|1,0,1]=4 393 B7R0.7 COCC(N)COC 25069 [1,1,0,0,0,0|2,0,0]=4 394 B7R0.7 COCC(O)COC 20633 [1,1,0,0,0,0|2,0,0]=4 395 B9R0.4 CCCC[C@H](N)CC(=O)O 29775 [0,2,0,0,0,0|0,0,1]=3 396 B9R0.5 CCCCC[C@@H](C)CCC T71919 [0,2,0,0,0,0|1,0,0]=3 397 B9R0.5 CCOC(=O)CCCCBr 78992 [0,2,0,0,0,0|1,0,1]=4 398 B9R0.18 CCCCC(N)CCCC 81547 [0,2,0,0,0,0|1,0,0]=3 399 B9R0.18 CCCCC(O)CCCC D91684 [0,2,0,0,0,0|1,0,0]=3 400 B9R0.18 O=C(CCCCl)CCCCl O10356 [0,2,0,0,0,0|1,0,1]=4 401 B9R0.35 CCCC(=O)[C@@H](O)CCC D88723 [0,2,0,0,0,0|1,0,1]=4 402 B9R0.48 CN(C)CCN(C)CCO D90321 [0,2,0,0,0,0|2,0,0]=4 403 B9R0.66 C#CC[C@@](C)(O)CCCC AC1974 [0,2,0,0,0,0|1,0,1]=4 404 B9R0.2 CC(=O)NCCCCCN F14796 [0,2,0,0,0,0|1,0,1]=4 405 B9R0.2 CC(=O)OCCCCCBr D70120 [0,2,0,0,0,0|1,0,1]=4 406 B9R0.2 CC(=O)OCCOCCO S10606 [0,2,0,0,0,0|1,0,1]=4 407 B9R0.2 CC(C)NCCCCCO H11897 [0,2,0,0,0,0|0,0,0]=2 408 B9R0.2 CCCCCCCB(O)O F30119 [0,2,0,0,0,0|0,0,0]=2 409 B9R0.2 CCCCCCCC(N)=O D91840 [0,2,0,0,0,0|0,0,1]=3 410 B9R0.2 CCCCCCNC(N)=S D97364 [0,2,0,0,0,0|0,1,1]=4 411 B9R0.2 CCCNCCCN(C)C D97633 [0,2,0,0,0,0|2,0,0]=4 412 B9R0.2 COCCCCOC(C)=O D88465 [0,2,0,0,0,0|1,0,1]=4 413 B9R0.2 NCCCCCCC(=O)O 33797 [0,2,0,0,0,0|0,0,1]=3 414 B9R0.2 NCCCCCCC(=O)O F11866 [0,2,0,0,0,0|0,0,1]=3 415 B9R0.2 O=C(O)CCCCCCBr F11868 [0,2,0,0,0,0|0,0,1]=3 416 B9R0.2 O=C(O)CCCCCCO O11656 [0,2,0,0,0,0|0,0,1]=3 417 B9R0.45 BrCCCCCCCCBr O10358 [0,2,0,0,0,0|1,0,0]=3 418 B9R0.45 C#CCCC#CCCCC D83407 [0,2,0,0,0,0|1,0,1]=4 419 B9R0.45 C#CCCCCCCCC F11366 [0,2,0,0,0,0|1,0,0]=3 420 B9R0.45 C#CCCCCCCCO W16725 [0,2,0,0,0,0|0,0,0]=2 421 B9R0.45 C#CCOCCOCCO 71074 [0,2,0,0,0,0|0,0,2]=4 422 B9R0.45 C=CCCCCCCC=C D89618 [0,2,0,0,0,0|1,0,1]=4 423 B9R0.45 C=CCCCCCCCBr I11993 [0,2,0,0,0,0|1,0,0]=3 424 B9R0.45 C=CCCCCCCCCl N12233 [0,2,0,0,0,0|1,0,0]=3 425 B9R0.45 C=CCCCCCCCO D91757 [0,2,0,0,0,0|0,0,0]=2 426 B9R0.45 CCCCC#CCCCC D73342 [0,2,0,0,0,0|1,0,0]=3 427 B9R0.45 CCCCCCCCC#N D91888 [0,2,0,0,0,0|1,0,0]=3 428 B9R0.45 CCCCCCCCCI D91171 [0,2,0,0,0,0|1,0,0]=3 429 B9R0.45 CCCCCCCCCO D70513 [0,2,0,0,0,0|0,0,0]=2 430 B9R0.45 CCCCCCCCNC O12029 [0,2,0,0,0,0|1,0,0]=3 431 B9R0.45 CCCCCCCNCC D90566 [0,2,0,0,0,0|1,0,0]=3 432 B9R0.45 CCCCCC\C=C/CO D91736 [0,2,0,0,0,0|0,0,0]=2 433 B9R0.45 CCCCCC\C=C\C=O D91718 [0,2,0,0,0,0|0,0,2]=4 434 B9R0.45 CCCCNCCCCO D88720 [0,2,0,0,0,0|0,0,0]=2 435 B9R0.45 CC\C=C/CCCCCO D91715 [0,2,0,0,0,0|0,0,0]=2 436 B9R0.45 CC\C=C\CC\C=C\CO D91740 [0,2,0,0,0,0|0,0,2]=4 437 B9R0.45 CNCCCCCCNC F17013 [0,2,0,0,0,0|1,0,0]=3 438 B9R0.45 COCCCCCCOC D90120 [0,2,0,0,0,0|0,0,0]=2 439 B9R0.45 ClCCCCCCCCCl O10360 [0,2,0,0,0,0|1,0,0]=3 440 B9R0.45 ICCCCCCCCI F19540 [0,2,0,0,0,0|1,0,0]=3 441 B9R0.45 ICCOCCOCCI S10654 [0,2,0,0,0,0|2,0,0]=4 442 B9R0.45 N#CCCCCCCC#N A10750 [0,2,0,0,0,0|1,0,1]=4 443 B9R0.45 NCCCCCCCCN F21311 [0,2,0,0,0,0|1,0,0]=3 444 B9R0.45 NCCCCCCCCO H11908 [0,2,0,0,0,0|0,0,0]=2 445 B9R0.45 NCCCCNCCCN D95527 [0,2,0,0,0,0|1,0,0]=3 446 B9R0.45 NCCNCCNCCN 78344 [0,2,0,0,0,0|2,0,0]=4 447 B9R0.45 NCCOCCOCCN 12774 [0,2,0,0,0,0|2,0,0]=4 448 B9R0.45 NCCOCCOCCO H10924 [0,2,0,0,0,0|1,0,0]=3 449 B9R0.45 OCCCCCCCCBr 54574 [0,2,0,0,0,0|0,0,0]=2 450 B9R0.45 OCCCCCCCCCl AC2187 [0,2,0,0,0,0|0,0,0]=2 451 B9R0.45 OCCCCCCCCO O12036 [0,2,0,0,0,0|0,0,0]=2 452 B9R0.45 OCCCSSCCCO D70039 [0,2,0,0,0,0|1,0,0]=3 453 B9R0.45 OCCNCCNCCO AC8257 [0,2,0,0,0,0|1,0,0]=3 454 B9R0.45 OCCOCCOCCCl H11263 [0,2,0,0,0,0|1,0,0]=3 455 B9R0.45 OCCSCCSCCO D95286 [0,2,0,0,0,0|1,0,0]=3 456 B9R0.45 SCCCCCCCCS D91866 [0,2,0,0,0,0|0,1,0]=3 457 B9R0.45 SCCOCCOCCS AT13664 [0,2,0,0,0,0|1,1,0]=4 458 B9R0.46 CCCCCCC(=O)OC D90782 [0,2,0,0,0,0|0,0,1]=3 459 B9R0.46 CCCCCC[C@H](O)CO F21409 [0,2,0,0,0,0|0,0,0]=2 460 B9R0.46 COC(=O)CCCCCBr AC7709 [0,2,0,0,0,0|1,0,1]=4 461 B9R0.46 COC(=O)CCCCCN 24451 [0,2,0,0,0,0|1,0,1]=4 462 B9R0.46 COC(=O)CCCCCO D97618 [0,2,0,0,0,0|0,0,1]=3 463 B9R0.24 CC[C@H](O)CC[C@@H](O)CC D94487 [0,2,0,0,0,0|1,0,0]=3 464 B9R0.47 CCCCC[C@H](C)C(=O)O D91473 [0,2,0,0,0,0|0,0,1]=3 465 B9R0.47 CCCCC[C@H](N)C(=O)O C71385 [0,2,0,0,0,0|0,0,1]=3 466 B9R0.47 CCCCOC(=O)[C@H](C)O D70202 [0,2,0,0,0,0|1,0,1]=4 467 B9R0.47 CCSCC[C@H](N)C(=O)O 30126 [0,2,0,0,0,0|1,0,1]=4 468 B9R0.47 NCCCC[C@H](N)C(=O)O 23029 [0,2,0,0,0,0|1,0,1]=4 469 B9R0.47 NCCCC[C@H](N)C(=O)O 26700 [0,2,0,0,0,0|1,0,1]=4 470 B9R0.47 NCCCC[C@H](N)C(=O)O 70041 [0,2,0,0,0,0|1,0,1]=4 471 B9R0.47 NCCCC[C@H](N)C(=O)O AC7885 [0,2,0,0,0,0|1,0,1]=4 472 B9R0.47 NCCCC[C@H](N)C(=O)O D70557 [0,2,0,0,0,0|1,0,1]=4 473 B9R0.47 NCCCC[C@H](N)C(=O)O D70613 [0,2,0,0,0,0|1,0,1]=4 474 B9R0.47 NCCCC[C@H](N)C(=O)O F11082 [0,2,0,0,0,0|1,0,1]=4 475 B9R0.47 NCCCC[C@H](N)C(=O)O FD20004 [0,2,0,0,0,0|1,0,1]=4 476 B9R0.47 NCCCC[C@H](N)C(=O)O S10365 [0,2,0,0,0,0|1,0,1]=4 477 B9R0.50 CCCCCC(CO)CO 36757 [0,2,0,0,0,0|0,0,0]=2 478 B9R0.50 CCN(CC)CCCCN 76938 [0,2,0,0,0,0|2,0,0]=4 479 B9R0.38 CCCCCCC(C)(C)O D93517 [0,2,0,0,0,0|0,0,0]=2 480 B9R0.38 CCCCCCS(=O)(=O)[O-] F10020 [0,2,0,0,0,0|1,0,1]=4 481 B9R0.38 CCCCCCS(=O)(=O)[O-] F10030 [0,2,0,0,0,0|1,0,1]=4 482 B9R0.38 CCCCCC[N+](C)(C)C D90893 [0,2,0,0,0,0|2,0,0]=4 483 B9R0.38 CCCCCC[Si](C)(C)Cl D89556 [0,2,0,0,0,0|1,1,0]=4 484 B9R0.38 C[N+](C)(C)CCCCCBr AC8016 [0,2,0,0,0,0|2,0,0]=4 485 B9R0.55 CC(=O)CCCCC(=O)O AT14509 [0,2,0,0,0,0|0,0,2]=4 486 B9R0.55 CN(C)CCCCC(=O)O 29149 [0,2,0,0,0,0|1,0,1]=4 487 B9R0.55 CN(C)CCCCC(=O)O 31841 [0,2,0,0,0,0|1,0,1]=4 488 B7R1.1 BrCC1CCCC1 54494 [1,0,0,1,0,0|1,0,0]=3 489 B7R1.1 BrCC1OCCO1 O10502 [1,0,0,1,0,0|2,0,0]=4 490 B7R1.1 BrC[C@H]1CCCO1 P10030 [1,0,0,1,0,0|1,0,0]=3 491 B7R1.1 C#CC1CCCC1 F16298 [1,0,0,1,0,0|0,0,2]=4 492 B7R1.1 CCN1CCCC1 F17079 [1,0,0,1,0,0|1,0,0]=3 493 B7R1.1 CNC1CCCC1 F20064 [1,0,0,1,0,0|1,0,0]=3 494 B7R1.1 CN[C@H]1CCNC1 22848 [1,0,0,1,0,0|2,0,0]=4 495 B7R1.1 CN[C@H]1CCNC1 71156 [1,0,0,1,0,0|2,0,0]=4 496 B7R1.1 CN[C@H]1CCOC1 P10528 [1,0,0,1,0,0|2,0,0]=4 497 B7R1.1 CN[C@H]1CCOC1 P10858 [1,0,0,1,0,0|2,0,0]=4 498 B7R1.1 COC1OCCO1 D78408 [1,0,0,1,0,0|2,0,0]=4 499 B7R1.1 CO[C@H]1CCNC1 27715 [1,0,0,1,0,0|2,0,0]=4 500 B7R1.1 CO[C@H]1CCNC1 63946 [1,0,0,1,0,0|2,0,0]=4 501 B7R1.1 CO[C@H]1CCNC1 63947 [1,0,0,1,0,0|2,0,0]=4 502 B7R1.1 CO[C@H]1CCNC1 P10861 [1,0,0,1,0,0|2,0,0]=4 503 B7R1.1 ClCC1OCCO1 H10733 [1,0,0,1,0,0|2,0,0]=4 504 B7R1.1 ClC[C@H]1CCCO1 D78464 [1,0,0,1,0,0|1,0,0]=3 505 B7R1.1 ICC1CCCC1 53338 [1,0,0,1,0,0|1,0,0]=3 506 B7R1.1 IC[C@H]1CCOC1 P10359 [1,0,0,1,0,0|2,0,0]=4 507 B7R1.1 N#CC1CCCC1 35375 [1,0,0,1,0,0|1,0,1]=4 508 B7R1.1 NCC1CCCC1 52183 [1,0,0,1,0,0|1,0,0]=3 509 B7R1.1 NCC1OCCO1 F50673 [1,0,0,1,0,0|2,0,0]=4 510 B7R1.1 NC[C@H]1CCCN1 36336 [1,0,0,1,0,0|2,0,0]=4 511 B7R1.1 NC[C@H]1CCCN1 38156 [1,0,0,1,0,0|2,0,0]=4 512 B7R1.1 NC[C@H]1CCOC1 37315 [1,0,0,1,0,0|2,0,0]=4 513 B7R1.1 NC[C@H]1CCOC1 SC2551 [1,0,0,1,0,0|2,0,0]=4 514 B7R1.1 NNC1CCCC1 AB1370 [1,0,0,1,0,0|2,0,0]=4 515 B7R1.1 O=CC1CCCC1 H11353 [1,0,0,1,0,0|0,0,2]=4 516 B7R1.1 OCC1CC=CC1 23897 [1,0,0,1,0,0|0,0,2]=4 517 B7R1.1 OCC1CCCC1 23321 [1,0,0,1,0,0|0,0,0]=2 518 B7R1.1 OCC1OCCO1 I11345 [1,0,0,1,0,0|2,0,0]=4 519 B7R1.1 OC[C@H]1CCCN1 11146 [1,0,0,1,0,0|1,0,0]=3 520 B7R1.1 OC[C@H]1CCCN1 11148 [1,0,0,1,0,0|1,0,0]=3 521 B7R1.1 OC[C@H]1CCCN1 F10903 [1,0,0,1,0,0|1,0,0]=3 522 B7R1.1 OC[C@H]1CCCO1 D77646 [1,0,0,1,0,0|1,0,0]=3 523 B7R1.1 OC[C@H]1CCCO1 W18447 [1,0,0,1,0,0|1,0,0]=3 524 B7R1.1 OC[C@H]1CCNC1 25702 [1,0,0,1,0,0|1,0,0]=3 525 B7R1.1 OC[C@H]1CCNC1 62385 [1,0,0,1,0,0|1,0,0]=3 526 B7R1.1 OC[C@H]1CCNC1 62386 [1,0,0,1,0,0|1,0,0]=3 527 B7R1.1 OC[C@H]1CCNC1 62387 [1,0,0,1,0,0|1,0,0]=3 528 B7R1.1 OC[C@H]1CCOC1 83670 [1,0,0,1,0,0|1,0,0]=3 529 B7R1.1 OC[C@H]1COCO1 D70284 [1,0,0,1,0,0|2,0,0]=4 530 B7R1.1 ON=C1CCCC1 FD9020 [1,0,0,1,0,0|1,0,1]=4 531 B7R1.3 BrC1CCCCC1 P19773 [1,0,0,1,0,0|1,0,0]=3 532 B7R1.3 BrC1CCNCC1 CL3102 [1,0,0,1,0,0|2,0,0]=4 533 B7R1.3 BrC1CCOCC1 34656 [1,0,0,1,0,0|2,0,0]=4 534 B7R1.3 Br[C@H]1CCCNC1 P16558 [1,0,0,1,0,0|2,0,0]=4 535 B7R1.3 Br[C@H]1CCCOC1 26576 [1,0,0,1,0,0|2,0,0]=4 536 B7R1.3 CC1=CCCCC1 H10759 [1,0,0,1,0,0|0,0,2]=4 537 B7R1.3 CC1SCCCS1 D75611 [1,0,0,1,0,0|1,1,0]=4 538 B7R1.3 CN1CCNCC1 D70771 [1,0,0,1,0,0|2,0,0]=4 539 B7R1.3 CN1CCOCC1 AB7556 [1,0,0,1,0,0|2,0,0]=4 540 B7R1.3 C[C@H]1CCCCN1 64251 [1,0,0,1,0,0|1,0,0]=3 541 B7R1.3 C[C@H]1CCCCN1 64253 [1,0,0,1,0,0|1,0,0]=3 542 B7R1.3 C[C@H]1CCCNC1 79119 [1,0,0,1,0,0|1,0,0]=3 543 B7R1.3 C[C@H]1CCCNC1 N10739 [1,0,0,1,0,0|1,0,0]=3 544 B7R1.3 C[C@H]1CNCCN1 29363 [1,0,0,1,0,0|2,0,0]=4 545 B7R1.3 C[C@H]1CNCCN1 29364 [1,0,0,1,0,0|2,0,0]=4 546 B7R1.3 C[C@H]1CNCCN1 29365 [1,0,0,1,0,0|2,0,0]=4 547 B7R1.3 C[C@H]1CNCCN1 29366 [1,0,0,1,0,0|2,0,0]=4 548 B7R1.3 C[C@H]1CNCCO1 27675 [1,0,0,1,0,0|1,0,0]=3 549 B7R1.3 C[C@H]1CNCCO1 F13092 [1,0,0,1,0,0|1,0,0]=3 550 B7R1.3 C[C@H]1COCCN1 24436 [1,0,0,1,0,0|2,0,0]=4 551 B7R1.3 C[C@H]1COCCN1 25281 [1,0,0,1,0,0|2,0,0]=4 552 B7R1.3 C[C@H]1COCCN1 36208 [1,0,0,1,0,0|2,0,0]=4 553 B7R1.3 C[C@H]1COCCN1 39286 [1,0,0,1,0,0|2,0,0]=4 554 B7R1.3 C[C@H]1COCCN1 63476 [1,0,0,1,0,0|2,0,0]=4 555 B7R1.3 ClC1CCNCC1 57750 [1,0,0,1,0,0|2,0,0]=4 556 B7R1.3 ClC1CCOCC1 F17652 [1,0,0,1,0,0|2,0,0]=4 557 B7R1.3 FC1CCNCC1 37042 [1,0,0,1,0,0|2,0,0]=4 558 B7R1.3 FC1CCNCC1 I11481 [1,0,0,1,0,0|2,0,0]=4 559 B7R1.3 F[C@H]1CCCNC1 37083 [1,0,0,1,0,0|2,0,0]=4 560 B7R1.3 IC1CCCCC1 F20359 [1,0,0,1,0,0|1,0,0]=3 561 B7R1.3 IC1CCOCC1 25900 [1,0,0,1,0,0|2,0,0]=4 562 B7R1.3 NC1CCNCC1 66081 [1,0,0,1,0,0|2,0,0]=4 563 B7R1.3 NC1CCNCC1 66087 [1,0,0,1,0,0|2,0,0]=4 564 B7R1.3 NC1CCOCC1 66544 [1,0,0,1,0,0|2,0,0]=4 565 B7R1.3 NC1CCOCC1 83442 [1,0,0,1,0,0|2,0,0]=4 566 B7R1.3 NC1CCOCC1 D95622 [1,0,0,1,0,0|2,0,0]=4 567 B7R1.3 NC1CCSCC1 F15695 [1,0,0,1,0,0|2,0,0]=4 568 B7R1.3 NC1CCSCC1 SC1591 [1,0,0,1,0,0|2,0,0]=4 569 B7R1.3 NN1CCCCC1 77856 [1,0,0,1,0,0|2,0,0]=4 570 B7R1.3 NN1CCCCC1 78303 [1,0,0,1,0,0|2,0,0]=4 571 B7R1.3 N[C@H]1CCCNC1 51800 [1,0,0,1,0,0|2,0,0]=4 572 B7R1.3 N[C@H]1CCCNC1 51802 [1,0,0,1,0,0|2,0,0]=4 573 B7R1.3 N[C@H]1CCCNC1 51816 [1,0,0,1,0,0|2,0,0]=4 574 B7R1.3 N[C@H]1CCCNC1 D77676 [1,0,0,1,0,0|2,0,0]=4 575 B7R1.3 N[C@H]1CCCOC1 53314 [1,0,0,1,0,0|2,0,0]=4 576 B7R1.3 N[C@H]1CCCOC1 69737 [1,0,0,1,0,0|2,0,0]=4 577 B7R1.3 N[C@H]1CCCOC1 P10539 [1,0,0,1,0,0|2,0,0]=4 578 B7R1.3 O=C1CCCCO1 20506 [1,0,0,1,0,0|1,0,1]=4 579 B7R1.3 OC1CCNCC1 34448 [1,0,0,1,0,0|1,0,0]=3 580 B7R1.3 OC1CCNCC1 67739 [1,0,0,1,0,0|1,0,0]=3 581 B7R1.3 OC1CCOCC1 67293 [1,0,0,1,0,0|1,0,0]=3 582 B7R1.3 OC1CCSCC1 25187 [1,0,0,1,0,0|1,0,0]=3 583 B7R1.3 OC1COCOC1 C10654 [1,0,0,1,0,0|2,0,0]=4 584 B7R1.3 ON1CCCCC1 65654 [1,0,0,1,0,0|1,0,0]=3 585 B7R1.3 O[C@@H]1C=CCCC1 59596 [1,0,0,1,0,0|0,0,2]=4 586 B7R1.3 O[C@@H]1CC=CCC1 D83542 [1,0,0,1,0,0|0,0,2]=4 587 B7R1.3 O[C@@H]1CCCCO1 F19855 [1,0,0,1,0,0|1,0,0]=3 588 B7R1.3 O[C@H]1CCCNC1 29155 [1,0,0,1,0,0|1,0,0]=3 589 B7R1.3 O[C@H]1CCCNC1 29156 [1,0,0,1,0,0|1,0,0]=3 590 B7R1.3 O[C@H]1CCCNC1 29157 [1,0,0,1,0,0|1,0,0]=3 591 B7R1.3 O[C@H]1CCCNC1 37164 [1,0,0,1,0,0|1,0,0]=3 592 B7R1.3 O[C@H]1CCCNC1 67738 [1,0,0,1,0,0|1,0,0]=3 593 B7R1.3 O[C@H]1CCCNC1 P10773 [1,0,0,1,0,0|1,0,0]=3 594 B7R1.3 O[C@H]1CCCOC1 25828 [1,0,0,1,0,0|1,0,0]=3 595 B7R1.4 CC1OCCC1S AT13652 [1,0,0,1,0,0|1,1,0]=4 596 B7R1.4 C[C@H]1CCCC1=O 29606 [1,0,0,1,0,0|0,0,2]=4 597 B7R1.4 NC1CCCC1O 25425 [1,0,0,1,0,0|1,0,0]=3 598 B7R1.4 N[C@@H]1CCC[C@@H]1O 26214 [1,0,0,1,0,0|1,0,0]=3 599 B7R1.4 N[C@@H]1CCC[C@@H]1O 35677 [1,0,0,1,0,0|1,0,0]=3 600 B7R1.4 N[C@@H]1CCC[C@@H]1O P18490 [1,0,0,1,0,0|1,0,0]=3 601 B7R1.4 N[C@H]1CCC[C@@H]1O 28945 [1,0,0,1,0,0|1,0,0]=3 602 B7R1.4 N[C@H]1CCC[C@@H]1O 34523 [1,0,0,1,0,0|1,0,0]=3 603 B7R1.4 N[C@H]1CCC[C@@H]1O P15627 [1,0,0,1,0,0|1,0,0]=3 604 B7R1.4 N[C@H]1COC[C@@H]1O 72165 [1,0,0,1,0,0|2,0,0]=4 605 B7R1.4 OC1CCCC1O 31469 [1,0,0,1,0,0|1,0,0]=3 606 B7R1.4 O[C@H]1CCC[C@@H]1Cl AC7912 [1,0,0,1,0,0|1,0,0]=3 607 B7R1.4 O[C@H]1CCC[C@@H]1O AC7934 [1,0,0,1,0,0|1,0,0]=3 608 B7R1.4 O[C@H]1CNC[C@@H]1F 72841 [1,0,0,1,0,0|2,0,0]=4 609 B7R1.4 O[C@H]1CNC[C@@H]1O 27317 [1,0,0,1,0,0|2,0,0]=4 610 B7R1.4 O[C@H]1CNC[C@@H]1O 38821 [1,0,0,1,0,0|2,0,0]=4 611 B7R1.4 O[C@H]1CNC[C@H]1O 38822 [1,0,0,1,0,0|2,0,0]=4 612 B7R1.4 O[C@H]1COC[C@@H]1O 53260 [1,0,0,1,0,0|2,0,0]=4 613 B7R1.6 CCOC1CNC1 25335 [1,0,0,1,0,0|2,0,0]=4 614 B7R1.6 COC[C@H]1CCN1 P13481 [1,0,0,1,0,0|2,0,0]=4 615 B7R1.6 COC[C@H]1CCN1 P14494 [1,0,0,1,0,0|2,0,0]=4 616 B7R1.6 NCCN1CCC1 P15319 [1,0,0,1,0,0|2,0,0]=4 617 B7R1.6 NNCC1CCC1 D93648 [1,0,0,1,0,0|2,0,0]=4 618 B7R1.7 C=CCC[C@H]1CO1 F17137 [1,0,0,1,0,0|0,0,2]=4 619 B7R1.7 CCNCC1CC1 F14236 [1,0,0,1,0,0|1,0,0]=3 620 B7R1.7 OCC#CC1CC1 78487 [1,0,0,1,0,0|0,0,2]=4 621 B7R1.24 C1CNCCNC1 F10906 [1,0,0,1,0,0|2,0,0]=4 622 B7R1.24 C1CNCCOC1 31105 [1,0,0,1,0,0|1,0,0]=3 623 B9R1.2 CCN1CCC[C@H](O)C1 77860 [0,1,0,1,0,0|1,0,0]=3 624 B9R1.2 CN1CCC[C@H](CN)C1 24105 [0,1,0,1,0,0|2,0,0]=4 625 B9R1.2 CN1CCC[C@H](CN)C1 37195 [0,1,0,1,0,0|2,0,0]=4 626 B9R1.2 CN1CCC[C@H](CO)C1 39295 [0,1,0,1,0,0|1,0,0]=3 627 B9R1.2 CN1CCC[C@H](CO)C1 P11005 [0,1,0,1,0,0|1,0,0]=3 628 B9R1.2 CN1CCC[C@H](CO)C1 P11006 [0,1,0,1,0,0|1,0,0]=3 629 B9R1.2 CN1CCO[C@@H](CN)C1 24117 [0,1,0,1,0,0|2,0,0]=4 630 B9R1.2 CN1CCO[C@@H](CO)C1 30693 [0,1,0,1,0,0|2,0,0]=4 631 B9R1.2 CNC1CCCC(O)C1 AB7429 [0,1,0,1,0,0|1,0,0]=3 632 B9R1.2 NCC1CCCC(O)C1 31886 [0,1,0,1,0,0|1,0,0]=3 633 B9R1.7 CCC[C@H]1CCC(=O)O1 D90888 [0,1,0,1,0,0|0,0,1]=3 634 B9R1.8 BrCCC1CCCCC1 O10764 [0,1,0,1,0,0|1,0,0]=3 635 B9R1.8 BrCCC1OCCCO1 C13791 [0,1,0,1,0,0|1,0,0]=3 636 B9R1.8 BrCCN1CCOCC1 RB3348 [0,1,0,1,0,0|2,0,0]=4 637 B9R1.8 C=COC1CCCCC1 D97843 [0,1,0,1,0,0|1,0,1]=4 638 B9R1.8 CCCN1CCNCC1 22995 [0,1,0,1,0,0|2,0,0]=4 639 B9R1.8 CCC[C@H]1CCCCN1 Y10685 [0,1,0,1,0,0|1,0,0]=3 640 B9R1.8 CCNC1CCOCC1 20751 [0,1,0,1,0,0|2,0,0]=4 641 B9R1.8 CCOC1CCNCC1 D95786 [0,1,0,1,0,0|2,0,0]=4 642 B9R1.8 CCO[C@@H]1CCC=CO1 28714 [0,1,0,1,0,0|0,0,2]=4 643 B9R1.8 CCO[C@H]1CCCNC1 75813 [0,1,0,1,0,0|2,0,0]=4 644 B9R1.8 CNCC1CCOCC1 28114 [0,1,0,1,0,0|2,0,0]=4 645 B9R1.8 COCC1CCNCC1 64129 [0,1,0,1,0,0|1,0,0]=3 646 B9R1.8 COCC1CCNCC1 P10350 [0,1,0,1,0,0|1,0,0]=3 647 B9R1.8 COC[C@H]1CNCCO1 77671 [0,1,0,1,0,0|1,0,0]=3 648 B9R1.8 ClCCN1CCOCC1 35035 [0,1,0,1,0,0|2,0,0]=4 649 B9R1.8 ClCCN1CCOCC1 P16570 [0,1,0,1,0,0|2,0,0]=4 650 B9R1.8 ClCOC1CCCCC1 D89466 [0,1,0,1,0,0|1,0,0]=3 651 B9R1.8 N#CCC1CCCCC1 SC5095 [0,1,0,1,0,0|1,0,0]=3 652 B9R1.8 N#CCC1CCNCC1 F52566 [0,1,0,1,0,0|1,0,1]=4 653 B9R1.8 N#CC[C@H]1CCCNC1 S11284 [0,1,0,1,0,0|1,0,1]=4 654 B9R1.8 NCCC1=CCCCC1 D87820 [0,1,0,1,0,0|1,0,1]=4 655 B9R1.8 NCCC1CCOCC1 51287 [0,1,0,1,0,0|1,0,0]=3 656 B9R1.8 NCCN1CCCCC1 65590 [0,1,0,1,0,0|1,0,0]=3 657 B9R1.8 NCCN1CCCCC1 P10019 [0,1,0,1,0,0|1,0,0]=3 658 B9R1.8 NCCN1CCOCC1 F13469 [0,1,0,1,0,0|2,0,0]=4 659 B9R1.8 O=CCC1CCOCC1 30303 [0,1,0,1,0,0|0,0,2]=4 660 B9R1.8 O=CNC1CCCCC1 D89406 [0,1,0,1,0,0|0,0,2]=4 661 B9R1.8 OCCC1CCCCC1 AC8984 [0,1,0,1,0,0|0,0,0]=2 662 B9R1.8 OCCC1CCNCC1 F11198 [0,1,0,1,0,0|0,0,0]=2 663 B9R1.8 OCCC1CCNCC1 S11476 [0,1,0,1,0,0|0,0,0]=2 664 B9R1.8 OCCN1CCCCC1 D70541 [0,1,0,1,0,0|0,0,0]=2 665 B9R1.8 OCCN1CCNCC1 P16516 [0,1,0,1,0,0|1,0,0]=3 666 B9R1.8 OCCN1CCOCC1 D77715 [0,1,0,1,0,0|1,0,0]=3 667 B9R1.8 OCC[C@H]1CCCCN1 36636 [0,1,0,1,0,0|0,0,0]=2 668 B9R1.8 OCC[C@H]1CCCCN1 62346 [0,1,0,1,0,0|0,0,0]=2 669 B9R1.8 OCC[C@H]1CCCCN1 P10605 [0,1,0,1,0,0|0,0,0]=2 670 B9R1.8 OCC[C@H]1CCCCO1 F20608 [0,1,0,1,0,0|0,0,0]=2 671 B9R1.8 OCC[C@H]1CCCNC1 65598 [0,1,0,1,0,0|0,0,0]=2 672 B9R1.8 OCC[C@H]1CNCCN1 53864 [0,1,0,1,0,0|1,0,0]=3 673 B9R1.8 S=C=NC1CCCCC1 D91097 [0,1,0,1,0,0|0,1,1]=4 674 B9R1.12 BrCCCC1OCCO1 77883 [0,1,0,1,0,0|1,0,0]=3 675 B9R1.12 CCCCN1CCCC1 D94689 [0,1,0,1,0,0|1,0,0]=3 676 B9R1.12 CCCC[C@H]1CCCN1 D83453 [0,1,0,1,0,0|1,0,0]=3 677 B9R1.12 ClCCCC1OCCO1 TD8141 [0,1,0,1,0,0|1,0,0]=3 678 B9R1.12 ClCCCN1CCCC1 30437 [0,1,0,1,0,0|1,0,0]=3 679 B9R1.12 ClCCCN1CCCC1 D70826 [0,1,0,1,0,0|1,0,0]=3 680 B9R1.12 ClCCCN1CCCC1 P17466 [0,1,0,1,0,0|1,0,0]=3 681 B9R1.12 NCCCC1CCCC1 P17748 [0,1,0,1,0,0|1,0,0]=3 682 B9R1.12 NCCCN1CCCC1 35113 [0,1,0,1,0,0|1,0,0]=3 683 B9R1.12 NCCOC1CCCC1 31471 [0,1,0,1,0,0|1,0,0]=3 684 B9R1.12 OCCCC1CCCC1 AB3609 [0,1,0,1,0,0|0,0,0]=2 685 B9R1.12 OCCCN1CCCC1 29105 [0,1,0,1,0,0|0,0,0]=2 686 B9R1.15 CC[C@H]1CCCCC1=O D97760 [0,1,0,1,0,0|0,0,1]=3 687 B9R1.15 CN1CCCC[C@@H]1CO 39294 [0,1,0,1,0,0|0,0,0]=2 688 B9R1.15 CO[C@H]1CCCCC1=O P19682 [0,1,0,1,0,0|0,0,2]=4 689 B9R1.15 CO[C@H]1COCC[C@@H]1N P19588 [0,1,0,1,0,0|2,0,0]=4 690 B9R1.15 C[C@H]1CCCC\C1=N\O D86326 [0,1,0,1,0,0|0,0,1]=3 691 B9R1.15 N#CC1OCCCC1Br AC2813 [0,1,0,1,0,0|1,0,1]=4 692 B9R1.15 OC[C@@H]1CCNC[C@@H]1O P10848 [0,1,0,1,0,0|1,0,0]=3 693 B9R1.15 OC[C@H]1CCNC[C@@H]1O P18545 [0,1,0,1,0,0|1,0,0]=3 694 B9R1.33 CCCN1CCCC1=O 65466 [0,1,0,1,0,0|0,0,2]=4 695 B9R1.33 CN1CCC[C@@H]1CCN 56034 [0,1,0,1,0,0|1,0,0]=3 696 B9R1.33 CN1CCC[C@@H]1CCN P19602 [0,1,0,1,0,0|1,0,0]=3 697 B9R1.33 CN1CCC[C@@H]1CCO 28910 [0,1,0,1,0,0|0,0,0]=2 698 B9R1.33 O=C1CCCN1CCO AT12426 [0,1,0,1,0,0|1,0,1]=4 699 B9R1.33 OCCC1CCCC1O D80870 [0,1,0,1,0,0|0,0,0]=2 700 B9R1.49 CN1CCC[C@H](O)CC1 63485 [0,1,0,1,0,0|1,0,0]=3 701 B9R1.50 NC1CCCCCCC1 D89372 [0,1,0,1,0,0|1,0,0]=3 702 B9R1.50 O=C1CCCCCCC1 78195 [0,1,0,1,0,0|0,0,1]=3 703 B9R1.50 O=C1CCCCCCN1 35268 [0,1,0,1,0,0|0,0,2]=4 704 B9R1.50 O=C1CCCCCCO1 D94278 [0,1,0,1,0,0|0,0,1]=3 705 B9R1.50 OC1CCCCCCC1 D89280 [0,1,0,1,0,0|0,0,0]=2 706 B9R1.50 O[C@@H]1CCC=CCCC1 H10619 [0,1,0,1,0,0|0,0,1]=3 707 B9R1.69 CC1CCC(=O)CC1C 90794 [0,1,0,1,0,0|1,0,1]=4 708 B9R1.69 CC1CCC(C)C(O)C1 D89706 [0,1,0,1,0,0|0,0,0]=2 709 B9R1.69 OC1C[C@@H](O)[C@@H](O)CO1 F14850 [0,1,0,1,0,0|2,0,0]=4 710 B9R1.134 CC1(CCBr)OCCO1 D88833 [0,1,0,1,0,0|2,0,0]=4 711 B9R1.134 CC1(CCO)OCCO1 32070 [0,1,0,1,0,0|2,0,0]=4 712 B9R1.134 CCC[N+]1(C)CCCC1 T72998 [0,1,0,1,0,0|2,0,0]=4 713 B9R1.134 N#CCC1(N)CCCC1 53169 [0,1,0,1,0,0|1,0,1]=4 714 B9R1.5 CN1CCCCCC1=O F20350 [0,1,0,1,0,0|0,0,2]=4 715 B9R1.14 CCN1CCC[C@@H]1CN 23003 [0,1,0,1,0,0|1,0,0]=3 716 B9R1.14 CCN1CCC[C@@H]1CN 51604 [0,1,0,1,0,0|1,0,0]=3 717 B9R1.14 CCN1CCC[C@@H]1CN 51605 [0,1,0,1,0,0|1,0,0]=3 718 B9R1.14 CCN1CCC[C@@H]1CN P10007 [0,1,0,1,0,0|1,0,0]=3 719 B9R1.14 CCN1CCC[C@@H]1CN P10140 [0,1,0,1,0,0|1,0,0]=3 720 B9R1.14 CO[C@H]1CNC[C@@H]1OC P19710 [0,1,0,1,0,0|2,0,0]=4 721 B9R1.14 CO[C@H]1CNC[C@H]1OC 73098 [0,1,0,1,0,0|2,0,0]=4 722 B9R1.83 CCCCCC[C@H]1CO1 F20386 [0,1,0,1,0,0|0,0,0]=2 723 B9R1.89 CCN1CCCNCC1 72395 [0,1,0,1,0,0|2,0,0]=4 724 B9R1.89 CNC1CCCCCC1 D95799 [0,1,0,1,0,0|1,0,0]=3 725 B9R1.89 COC1=NCCCCC1 78135 [0,1,0,1,0,0|1,0,1]=4 726 B9R1.89 O=NN1CCCCCC1 D93582 [0,1,0,1,0,0|1,0,1]=4 727 B9R1.89 OCC1CCCCCC1 A11790 [0,1,0,1,0,0|0,0,0]=2 728 B9R1.89 ON=C1CCCCCC1 D89425 [0,1,0,1,0,0|0,0,1]=3 729 B9R1.103 C1CNCCNCCN1 F19546 [0,1,0,1,0,0|2,0,0]=4 730 B9R1.1 CC1CCC(CO)CC1 D91499 [0,1,0,1,0,0|0,0,0]=2 731 B9R1.1 CCC1CCC(=O)CC1 N10368 [0,1,0,1,0,0|1,0,1]=4 732 B9R1.1 CCC1CCC(O)CC1 D71246 [0,1,0,1,0,0|1,0,0]=3 733 B9R1.1 CCN1CCC(O)CC1 24837 [0,1,0,1,0,0|2,0,0]=4 734 B9R1.1 CN1CCC(CCl)CC1 30977 [0,1,0,1,0,0|2,0,0]=4 735 B9R1.1 CN1CCC(CN)CC1 64259 [0,1,0,1,0,0|2,0,0]=4 736 B9R1.1 CN1CCC(CO)CC1 33260 [0,1,0,1,0,0|1,0,0]=3 737 B9R1.1 CNC1CCC(O)CC1 AB3908 [0,1,0,1,0,0|2,0,0]=4 738 B9R1.1 CN[C@H]1CC[C@H](O)CC1 AB3909 [0,1,0,1,0,0|2,0,0]=4 739 B9R1.1 COC1CCC(C)CC1 D80701 [0,1,0,1,0,0|2,0,0]=4 740 B9R1.1 COC1CCC(N)CC1 76154 [0,1,0,1,0,0|2,0,0]=4 741 B9R1.1 COC1CCC(O)CC1 32564 [0,1,0,1,0,0|2,0,0]=4 742 B9R1.1 CO[C@H]1CC[C@H](N)CC1 S11821 [0,1,0,1,0,0|2,0,0]=4 743 B9R1.1 C[C@H]1CC[C@H](CO)CC1 73068 [0,1,0,1,0,0|0,0,0]=2 744 B9R1.1 N[C@H]1CC[C@H](CO)CC1 66170 [0,1,0,1,0,0|0,0,0]=2 745 B9R1.1 N[C@H]1CC[C@H](CO)CC1 W16992 [0,1,0,1,0,0|0,0,0]=2 746 B9R1.1 O=C1CCC(CO)CC1 28378 [0,1,0,1,0,0|0,0,1]=3 747 B9R1.1 OCC1CCC(O)CC1 T72324 [0,1,0,1,0,0|0,0,0]=2 748 B9R1.3 CC1CCCC(O)C1C C72857 [0,1,0,1,0,0|0,0,0]=2 749 B9R1.11 COC(=O)[C@@H]1CCCO1 D94760 [0,1,0,1,0,0|1,0,1]=4 750 B9R1.21 OC[C@@H]1CC[C@H](CO)O1 54020 [0,1,0,1,0,0|1,0,0]=3 751 B9R1.118 C#CC1(N)CCCCC1 20495 [0,1,0,1,0,0|1,0,1]=4 752 B9R1.118 C#CC1(O)CCCCC1 N11899 [0,1,0,1,0,0|1,0,1]=4 753 B9R1.118 CC1(C=O)CCCCC1 BL001447 [0,1,0,1,0,0|0,0,2]=4 754 B9R1.118 CC1(CN)CCOCC1 65992 [0,1,0,1,0,0|2,0,0]=4 755 B9R1.118 CCC1(O)CCCCC1 I11478 [0,1,0,1,0,0|1,0,0]=3 756 B9R1.118 CCC1(O)CCNCC1 38113 [0,1,0,1,0,0|2,0,0]=4 757 B9R1.118 CCC1(O)CCNCC1 P11595 [0,1,0,1,0,0|2,0,0]=4 758 B9R1.118 N#CC1(N)CCCCC1 AB10038 [0,1,0,1,0,0|1,0,1]=4 759 B9R1.118 NC1(CO)CCOCC1 38678 [0,1,0,1,0,0|1,0,0]=3 760 B9R1.118 NCC1(O)CCOCC1 26524 [0,1,0,1,0,0|2,0,0]=4 761 B9R1.132 OC[C@H]1OC[C@H](O)[C@H]1O D70723 [0,1,0,1,0,0|2,0,0]=4 762 B9R1.6 CC(=O)C1CCCCC1 P10040 [0,1,0,1,0,0|0,0,2]=4 763 B9R1.6 CC(=O)[C@@H]1CCCCN1 W15841 [0,1,0,1,0,0|1,0,1]=4 764 B9R1.6 CC(C)[C@@H]1COCCN1 F17610 [0,1,0,1,0,0|2,0,0]=4 765 B9R1.6 CC(C)[C@@H]1COCCN1 FD6010 [0,1,0,1,0,0|2,0,0]=4 766 B9R1.6 CC(C)[C@@H]1COCCN1 FD6025 [0,1,0,1,0,0|2,0,0]=4 767 B9R1.6 C[C@H](N)C1CCCCC1 79906 [0,1,0,1,0,0|1,0,0]=3 768 B9R1.6 C[C@H](N)C1CCCCC1 79909 [0,1,0,1,0,0|1,0,0]=3 769 B9R1.6 C[C@H](N)C1CCCCC1 N12504 [0,1,0,1,0,0|1,0,0]=3 770 B9R1.6 C[C@H](O)C1CCCCC1 F11489 [0,1,0,1,0,0|0,0,0]=2 771 B9R1.6 C[C@H](O)C1CCNCC1 AC1242 [0,1,0,1,0,0|1,0,0]=3 772 B9R1.6 N=C(N)C1CCCCC1 F20883 [0,1,0,1,0,0|1,0,1]=4 773 B9R1.6 NC(=O)C1CCCCC1 78531 [0,1,0,1,0,0|0,0,2]=4 774 B9R1.6 O=C(O)C1CCCCC1 P17799 [0,1,0,1,0,0|0,0,1]=3 775 B9R1.6 O=C(O)C1CCNCC1 AB2970 [0,1,0,1,0,0|1,0,1]=4 776 B9R1.6 O=C(O)C1CCNCC1 O12044 [0,1,0,1,0,0|1,0,1]=4 777 B9R1.6 O=C(O)C1CCOCC1 66534 [0,1,0,1,0,0|1,0,1]=4 778 B9R1.6 O=C(O)[C@@H]1CCCCN1 24951 [0,1,0,1,0,0|1,0,1]=4 779 B9R1.6 O=C(O)[C@@H]1CCCCN1 39420 [0,1,0,1,0,0|1,0,1]=4 780 B9R1.6 O=C(O)[C@@H]1CCCCN1 65236 [0,1,0,1,0,0|1,0,1]=4 781 B9R1.6 O=C(O)[C@@H]1CCCCN1 69549 [0,1,0,1,0,0|1,0,1]=4 782 B9R1.6 O=C(O)[C@@H]1CCCCN1 69551 [0,1,0,1,0,0|1,0,1]=4 783 B9R1.6 O=C(O)[C@@H]1CCCCN1 78208 [0,1,0,1,0,0|1,0,1]=4 784 B9R1.6 O=C(O)[C@@H]1CCCCO1 29454 [0,1,0,1,0,0|1,0,1]=4 785 B9R1.6 O=C(O)[C@H]1CCCNC1 24456 [0,1,0,1,0,0|1,0,1]=4 786 B9R1.6 O=C(O)[C@H]1CCCNC1 29863 [0,1,0,1,0,0|1,0,1]=4 787 B9R1.6 O=C(O)[C@H]1CCCNC1 64551 [0,1,0,1,0,0|1,0,1]=4 788 B9R1.6 O=C(O)[C@H]1CCCNC1 64552 [0,1,0,1,0,0|1,0,1]=4 789 B9R1.6 O=C(O)[C@H]1CCCNC1 64555 [0,1,0,1,0,0|1,0,1]=4 790 B9R1.6 O=C(O)[C@H]1CCCOC1 85695 [0,1,0,1,0,0|1,0,1]=4 791 B9R1.6 O=[N+]([O-])C1CCCCC1 F17587 [0,1,0,1,0,0|1,0,1]=4 792 B9R1.6 OB(O)C1CCCCC1 33988 [0,1,0,1,0,0|1,0,0]=3 793 B9R1.13 CC(C)C[C@H]1CCCN1 AR1079 [0,1,0,1,0,0|1,0,0]=3 794 B9R1.13 CN(C)C[C@H]1CCCN1 P12171 [0,1,0,1,0,0|2,0,0]=4 795 B9R1.13 O=C(O)CC1CCCC1 70862 [0,1,0,1,0,0|0,0,1]=3 796 B9R1.13 O=C(O)CN1CCCC1 71481 [0,1,0,1,0,0|1,0,1]=4 797 B9R1.13 O=C(O)CN1CCCC1 F21166 [0,1,0,1,0,0|1,0,1]=4 798 B9R1.13 O=C(O)C[C@H]1CCCN1 22918 [0,1,0,1,0,0|1,0,1]=4 799 B9R1.13 O=C(O)C[C@H]1CCCN1 62961 [0,1,0,1,0,0|1,0,1]=4 800 B9R1.13 O=C(O)C[C@H]1CCNC1 37360 [0,1,0,1,0,0|1,0,1]=4 801 B9R1.13 O=C(O)C[C@H]1CCNC1 50101 [0,1,0,1,0,0|1,0,1]=4 802 B9R1.13 O=C(O)C[C@H]1CCNC1 65588 [0,1,0,1,0,0|1,0,1]=4 803 B9R1.13 O=C(O)C[C@H]1CCOC1 25150 [0,1,0,1,0,0|1,0,1]=4 804 B9R1.40 CC1(C)CCCCC1=O 25898 [0,1,0,1,0,0|0,0,2]=4 805 B9R1.40 CC1(C)CNCC[C@@H]1O 26226 [0,1,0,1,0,0|1,0,0]=3 806 B9R1.41 CC1CCCC1C(=O)O 33416 [0,1,0,1,0,0|0,0,1]=3 807 B9R1.41 CN1CCC[C@H]1C(=O)O 28869 [0,1,0,1,0,0|1,0,1]=4 808 B9R1.41 CN1CCC[C@H]1C(=O)O 32214 [0,1,0,1,0,0|1,0,1]=4 809 B9R1.41 CN1CCC[C@H]1C(=O)O 32659 [0,1,0,1,0,0|1,0,1]=4 810 B9R1.41 CN1CCC[C@H]1C(=O)O 35836 [0,1,0,1,0,0|1,0,1]=4 811 B9R1.41 CN1CCC[C@H]1C(=O)O 74862 [0,1,0,1,0,0|1,0,1]=4 812 B9R1.41 CN1CCC[C@H]1C(=O)O 93283 [0,1,0,1,0,0|1,0,1]=4 813 B9R1.41 NC1CCCC1C(=O)O D94461 [0,1,0,1,0,0|1,0,1]=4 814 B9R1.85 CC(C)COC[C@H]1CO1 D96039 [0,1,0,1,0,0|1,0,0]=3 815 B9R1.148 CC1(O)CCCCCC1 D93172 [0,1,0,1,0,0|0,0,0]=2 816 B9R1.148 C[C@]1(O)CCCNCC1 37168 [0,1,0,1,0,0|1,0,0]=3 817 B9R2.49 C1CN2CCC1CC2 29107 [0,0,0,2,0,0|2,0,0]=4 818 B9R2.68 C1CC2CNCC1N2 26456 [0,0,0,2,0,0|2,0,0]=4 819 B9R2.68 C1CC2CNCC1O2 P10791 [0,0,0,2,0,0|1,0,0]=3 820 B9R2.68 C1CC2COCC1N2 51352 [0,0,0,2,0,0|2,0,0]=4 821 B9R2.174 C1CC2(CCN1)CC2 51771 [0,0,0,2,0,0|2,0,0]=4 822 B9R2.174 C1CC2(CCN1)CC2 80116 [0,0,0,2,0,0|2,0,0]=4 823 B9R2.174 C1CC2(CCO1)CO2 26956 [0,0,0,2,0,0|1,0,0]=3 824 B9R2.39 BrC1CC2CCC1C2 D84065 [0,0,0,2,0,0|1,0,0]=3 825 B9R2.39 Br[C@H]1C[C@@H]2CC[C@H]1C2 39383 [0,0,0,2,0,0|1,0,0]=3 826 B9R2.39 CN1CC2CC1CN2 98101 [0,0,0,2,0,0|2,0,0]=4 827 B9R2.39 N[C@H]1C[C@@H]2CC[C@H]1C2 77740 [0,0,0,2,0,0|1,0,0]=3 828 B9R2.39 OC1CC2C=CC1C2 FD14040 [0,0,0,2,0,0|0,0,2]=4 829 B9R2.109 O=C1CCCC2OC12 AB10163 [0,0,0,2,0,0|1,0,1]=4 830 B9R2.3 C1CC2CNCC2C1 33250 [0,0,0,2,0,0|1,0,0]=3 831 B9R2.3 C1CC2CNCC2C1 80437 [0,0,0,2,0,0|1,0,0]=3 832 B9R2.3 C1C[C@@H]2CNC[C@@H]2C1 11262 [0,0,0,2,0,0|1,0,0]=3 833 B9R2.3 C1C[C@@H]2CNC[C@@H]2C1 P10860 [0,0,0,2,0,0|1,0,0]=3 834 B9R2.3 C1NCC2CNCC12 P16287 [0,0,0,2,0,0|2,0,0]=4 835 B9R2.173 C1COC2(CNC2)O1 P20194 [0,0,0,2,0,0|2,0,0]=4 836 B9R2.69 C(CC1CO1)C2CO2 H10610 [0,0,0,2,0,0|1,0,0]=3 837 B9R2.69 C1CC1CNC2CC2 AC2490 [0,0,0,2,0,0|2,0,0]=4