0 B7R0.1 C=CCCCCNC R10008 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.1 CCCNCCCO AB4057 [0,0,0,0,0,0|1,1,0]=2 2 B7R0.1 CNCCOCCO C70229 [0,0,0,0,0,0|2,1,0]=3 3 B7R0.1 COCCOCCI AT13077 [0,0,0,0,0,0|3,0,0]=3 4 B7R0.1 COCOCCC=O 32199 [0,0,0,0,0,0|2,1,1]=4 5 B7R0.1 FCCCCCCBr A50948 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.1 N#CCCNCCO D94844 [0,0,0,0,0,0|2,1,1]=4 7 B7R0.1 N#CCCOCCO Y11313 [0,0,0,0,0,0|2,1,1]=4 8 B7R0.1 NCCCCCCBr D83295 [0,0,0,0,0,0|2,0,0]=2 9 B7R0.1 NCCCCCCS F31196 [0,0,0,0,0,0|1,0,0]=1 10 B7R0.1 NCCCNCCS W12623 [0,0,0,0,0,0|2,0,0]=2 11 B7R0.1 NCCCOCCO W11222 [0,0,0,0,0,0|2,1,0]=3 12 B6R0.6 BrCCNCCBr 35649 [1,0,0,0,0,0|3,0,0]=4 13 B6R0.6 C#CCCCCI C74272 [1,0,0,0,0,0|1,0,2]=4 14 B6R0.6 C#CCCCCN 79352 [1,0,0,0,0,0|1,0,2]=4 15 B6R0.6 CC#CCCCO W16152 [1,0,0,0,0,0|0,1,2]=4 16 B6R0.6 CCOCCCBr A11082 [1,0,0,0,0,0|2,0,0]=3 17 B6R0.6 CCOCCON W15834 [1,0,0,0,0,0|3,0,0]=4 18 B6R0.6 CC\C=C/CCI 98107 [1,0,0,0,0,0|1,0,2]=4 19 B6R0.6 CNCCCCBr C74879 [1,0,0,0,0,0|2,0,0]=3 20 B6R0.6 CNCCCCN D80538 [1,0,0,0,0,0|2,0,0]=3 21 B6R0.6 ClCCOCCI 12079 [1,0,0,0,0,0|3,0,0]=4 22 B6R0.6 N#CCCCCBr D77353 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.6 NCCCCCBr 97997 [1,0,0,0,0,0|2,0,0]=3 24 B6R0.6 NCCNCCN D81398 [1,0,0,0,0,0|3,0,0]=4 25 B6R0.6 OCCCCCO D77911 [1,0,0,0,0,0|1,1,0]=3 26 B6R0.6 OCCOCCF AT25497 [1,0,0,0,0,0|2,1,0]=4 27 B8R0.1 CCCC(=O)OCCO D81566 [0,1,0,0,0,0|1,1,1]=4 28 B8R0.1 CCCC[C@H](C)CCO D93301 [0,1,0,0,0,0|0,1,0]=2 29 B8R0.1 CCC[C@H](C)CCCO A12859 [0,1,0,0,0,0|0,1,0]=2 30 B8R0.1 CCOC(=O)CCCO C91677 [0,1,0,0,0,0|1,1,1]=4 31 B8R0.1 COCCN(C)CCO F18234 [0,1,0,0,0,0|2,1,0]=4 32 B8R0.4 C=CCCCCCC=O N11873 [0,1,0,0,0,0|0,1,2]=4 33 B8R0.4 C=CCCCCCCI W11175 [0,1,0,0,0,0|1,0,1]=3 34 B8R0.4 COCCCCCCBr S10679 [0,1,0,0,0,0|1,0,0]=2 35 B8R0.4 COCCOCCOC D72523 [0,1,0,0,0,0|2,1,0]=4 36 B8R0.4 ClCCCOCCCCl FD13137 [0,1,0,0,0,0|2,0,0]=3 37 B8R0.4 NCCCOCCCO D84663 [0,1,0,0,0,0|1,1,0]=3 38 B8R0.4 OCCCOCCCO AT19326 [0,1,0,0,0,0|1,1,0]=3 39 B8R0.6 CCCCCC(=O)CBr C73149 [0,1,0,0,0,0|1,0,1]=3 40 B8R0.7 CN(C)CCCCCN AC2504 [0,1,0,0,0,0|2,0,0]=3 41 B8R0.7 CN(C)CCOCCO D77714 [0,1,0,0,0,0|2,1,0]=4 42 B8R0.7 NCCCCCC(=O)O P19609 [0,1,0,0,0,0|1,1,1]=4 43 B8R0.7 NCCCCCC(N)=O AC6029 [0,1,0,0,0,0|1,1,1]=4 44 B8R0.7 NCCCCOC(F)F 89966 [0,1,0,0,0,0|3,0,0]=4 45 B8R0.7 O=C([O-])CCCCCO Y14708 [0,1,0,0,0,0|1,1,1]=4 46 B8R1.2 BrCC1=CCCCC1 37274 [0,0,0,1,0,0|1,0,2]=4 47 B8R1.2 BrC[C@H]1CCCNC1 AC3913 [0,0,0,1,0,0|2,0,0]=3 48 B8R1.2 BrC[C@H]1CCCOC1 38662 [0,0,0,1,0,0|2,0,0]=3 49 B8R1.2 C#CC1CCNCC1 P12507 [0,0,0,1,0,0|2,0,1]=4 50 B8R1.2 C#CC1CCOCC1 37550 [0,0,0,1,0,0|2,0,1]=4 51 B8R1.2 C#C[C@@H]1CCCCN1 CS2055 [0,0,0,1,0,0|1,0,2]=4 52 B8R1.2 C#C[C@H]1CCCNC1 P11150 [0,0,0,1,0,0|2,0,1]=4 53 B8R1.2 C#C[C@H]1CCCNC1 P11485 [0,0,0,1,0,0|2,0,1]=4 54 B8R1.2 CCC1CCNCC1 W10090 [0,0,0,1,0,0|2,0,0]=3 55 B8R1.2 CC[C@H]1CCCCN1 Y10457 [0,0,0,1,0,0|1,0,0]=2 56 B8R1.2 CC[C@H]1CNCCN1 28366 [0,0,0,1,0,0|2,0,0]=3 57 B8R1.2 CC[C@H]1CNCCN1 I11833 [0,0,0,1,0,0|2,0,0]=3 58 B8R1.2 CC[C@H]1COCCN1 F17630 [0,0,0,1,0,0|2,0,0]=3 59 B8R1.2 CC[C@H]1COCCN1 FD6008 [0,0,0,1,0,0|2,0,0]=3 60 B8R1.2 CNC1CCNCC1 Y10435 [0,0,0,1,0,0|3,0,0]=4 61 B8R1.2 CNC1CCSCC1 D93432 [0,0,0,1,0,0|3,0,0]=4 62 B8R1.2 COC1=NCCCC1 D87703 [0,0,0,1,0,0|2,0,1]=4 63 B8R1.2 ClCC1CCNCC1 P17439 [0,0,0,1,0,0|2,0,0]=3 64 B8R1.2 ClCC1CCOCC1 C77585 [0,0,0,1,0,0|2,0,0]=3 65 B8R1.2 ClC[C@H]1CCCCN1 87776 [0,0,0,1,0,0|2,0,0]=3 66 B8R1.2 FCC1CCNCC1 F10330 [0,0,0,1,0,0|2,0,0]=3 67 B8R1.2 FC[C@H]1CCCNC1 24250 [0,0,0,1,0,0|2,0,0]=3 68 B8R1.2 ICC1CCCCC1 AC1131 [0,0,0,1,0,0|1,0,0]=2 69 B8R1.2 IC[C@H]1CCCCO1 P19885 [0,0,0,1,0,0|1,1,0]=3 70 B8R1.2 IC[C@H]1CCCOC1 P20725 [0,0,0,1,0,0|2,0,0]=3 71 B8R1.2 N#CC1CCSCC1 29706 [0,0,0,1,0,0|2,0,1]=4 72 B8R1.2 N#CN1CCCCC1 A12086 [0,0,0,1,0,0|2,0,1]=4 73 B8R1.2 N#C[C@@H]1CCCCN1 CS1001 [0,0,0,1,0,0|2,0,1]=4 74 B8R1.2 N#C[C@@H]1CCCCN1 P16178 [0,0,0,1,0,0|2,0,1]=4 75 B8R1.2 N#C[C@@H]1CCCCN1 P17459 [0,0,0,1,0,0|2,0,1]=4 76 B8R1.2 N#C[C@@H]1CCCCN1 P17460 [0,0,0,1,0,0|2,0,1]=4 77 B8R1.2 N#C[C@@H]1CCCCO1 W16123 [0,0,0,1,0,0|1,1,1]=4 78 B8R1.2 N#C[C@H]1CCCNC1 81492 [0,0,0,1,0,0|2,0,1]=4 79 B8R1.2 N#C[C@H]1CCCNC1 81537 [0,0,0,1,0,0|2,0,1]=4 80 B8R1.2 N#C[C@H]1CCCNC1 P11046 [0,0,0,1,0,0|2,0,1]=4 81 B8R1.2 N#C[C@H]1CCCNC1 P18961 [0,0,0,1,0,0|2,0,1]=4 82 B8R1.2 NCC1CCSCC1 P11855 [0,0,0,1,0,0|2,0,0]=3 83 B8R1.2 NCC1CCSCC1 P17457 [0,0,0,1,0,0|2,0,0]=3 84 B8R1.2 NC[C@H]1CCCOC1 SC1491 [0,0,0,1,0,0|2,0,0]=3 85 B8R1.2 NC[C@H]1COCCO1 39092 [0,0,0,1,0,0|2,1,0]=4 86 B8R1.2 NC[C@H]1COCCO1 39093 [0,0,0,1,0,0|2,1,0]=4 87 B8R1.2 NNC1CCNCC1 BL010349 [0,0,0,1,0,0|3,0,0]=4 88 B8R1.2 NNC1CCOCC1 F51905 [0,0,0,1,0,0|3,0,0]=4 89 B8R1.2 NNC1CCSCC1 BL010348 [0,0,0,1,0,0|3,0,0]=4 90 B8R1.2 NN[C@H]1CCCOC1 P17922 [0,0,0,1,0,0|3,0,0]=4 91 B8R1.2 O=CN1CCCCC1 D77795 [0,0,0,1,0,0|1,1,1]=4 92 B8R1.2 O=C[C@@H]1CCCCN1 62054 [0,0,0,1,0,0|1,1,1]=4 93 B8R1.2 O=C[C@@H]1CCCCO1 79885 [0,0,0,1,0,0|1,1,1]=4 94 B8R1.2 O=C[C@H]1CCCOC1 79874 [0,0,0,1,0,0|1,1,1]=4 95 B8R1.2 OC[C@H]1CCCNC1 36372 [0,0,0,1,0,0|1,1,0]=3 96 B8R1.2 OC[C@H]1CCCNC1 F14592 [0,0,0,1,0,0|1,1,0]=3 97 B8R1.2 OC[C@H]1CCCNC1 H10949 [0,0,0,1,0,0|1,1,0]=3 98 B8R1.2 OC[C@H]1CCCOC1 38674 [0,0,0,1,0,0|1,1,0]=3 99 B8R1.2 OC[C@H]1CNCCN1 C14871 [0,0,0,1,0,0|2,1,0]=4 100 B8R1.2 OC[C@H]1CNCCN1 I11571 [0,0,0,1,0,0|2,1,0]=4 101 B8R1.2 OC[C@H]1CNCCO1 25692 [0,0,0,1,0,0|2,1,0]=4 102 B8R1.2 OC[C@H]1CNCCO1 SC3851 [0,0,0,1,0,0|2,1,0]=4 103 B8R1.2 OC[C@H]1COCCN1 25689 [0,0,0,1,0,0|2,1,0]=4 104 B8R1.2 OC[C@H]1COCCN1 26203 [0,0,0,1,0,0|2,1,0]=4 105 B8R1.2 OC[C@H]1COCCN1 P15853 [0,0,0,1,0,0|2,1,0]=4 106 B8R1.2 OC[C@H]1COCCO1 Y10090 [0,0,0,1,0,0|2,1,0]=4 107 B8R1.2 OC[C@H]1COCCO1 Y10091 [0,0,0,1,0,0|2,1,0]=4 108 B8R1.2 [C-]#[N+]C1CCOCC1 AC9405 [0,0,0,1,0,0|3,0,0]=4 109 B8R1.5 C=C1CCCC[C@@H]1O D94315 [0,0,0,1,0,0|0,1,2]=4 110 B8R1.5 CC1CCNCC1O 38882 [0,0,0,1,0,0|1,1,0]=3 111 B8R1.5 CC1CNCCC1O 20765 [0,0,0,1,0,0|1,1,0]=3 112 B8R1.5 CC1CNCCC1O 33365 [0,0,0,1,0,0|1,1,0]=3 113 B8R1.5 CC1COCCC1N 33469 [0,0,0,1,0,0|2,0,0]=3 114 B8R1.5 CC1NCCOC1C F12405 [0,0,0,1,0,0|3,0,0]=4 115 B8R1.5 C[C@@H]1CCCC[C@@H]1N Y10408 [0,0,0,1,0,0|1,0,0]=2 116 B8R1.5 C[C@@H]1CCCC[C@@H]1N Y10409 [0,0,0,1,0,0|1,0,0]=2 117 B8R1.5 C[C@@H]1COCC[C@@H]1N P14106 [0,0,0,1,0,0|2,0,0]=3 118 B8R1.5 C[C@H]1CCCCC1=O D77719 [0,0,0,1,0,0|0,1,1]=3 119 B8R1.5 C[C@H]1CCCN[C@H]1C P18680 [0,0,0,1,0,0|2,0,0]=3 120 B8R1.5 C[C@H]1CCCOC1=O AB4082 [0,0,0,1,0,0|1,1,1]=4 121 B8R1.5 C[C@H]1CCNC[C@@H]1O 38883 [0,0,0,1,0,0|1,1,0]=3 122 B8R1.5 C[C@H]1CNCCN1C 37822 [0,0,0,1,0,0|3,0,0]=4 123 B8R1.5 C[C@H]1CNCCN1C P11245 [0,0,0,1,0,0|3,0,0]=4 124 B8R1.5 C[C@H]1CNCCN1C Y10614 [0,0,0,1,0,0|3,0,0]=4 125 B8R1.5 C[C@H]1CNCC[C@@H]1O P15603 [0,0,0,1,0,0|1,1,0]=3 126 B8R1.5 C[C@H]1COCCC1=O 27832 [0,0,0,1,0,0|1,1,1]=4 127 B8R1.5 C[C@H]1COCC[C@@H]1N P15602 [0,0,0,1,0,0|2,0,0]=3 128 B8R1.5 C[C@H]1CSCCC1=O 70869 [0,0,0,1,0,0|1,1,1]=4 129 B8R1.5 NC1CCOCC1O P16839 [0,0,0,1,0,0|2,1,0]=4 130 B8R1.5 N[C@@H]1CCOC[C@@H]1F P14573 [0,0,0,1,0,0|3,0,0]=4 131 B8R1.5 N[C@@H]1CCOC[C@@H]1O P14531 [0,0,0,1,0,0|2,1,0]=4 132 B8R1.5 N[C@@H]1CCOC[C@@H]1O P19745 [0,0,0,1,0,0|2,1,0]=4 133 B8R1.5 N[C@@H]1COCC[C@@H]1O P16186 [0,0,0,1,0,0|2,1,0]=4 134 B8R1.5 N[C@H]1CCCCC1=O C16242 [0,0,0,1,0,0|1,1,1]=4 135 B8R1.5 N[C@H]1CCCC[C@@H]1F 72976 [0,0,0,1,0,0|2,0,0]=3 136 B8R1.5 N[C@H]1CCCC[C@@H]1F D79011 [0,0,0,1,0,0|2,0,0]=3 137 B8R1.5 N[C@H]1CCCC[C@@H]1F P18297 [0,0,0,1,0,0|2,0,0]=3 138 B8R1.5 N[C@H]1CCCC[C@@H]1N 47900 [0,0,0,1,0,0|2,0,0]=3 139 B8R1.5 N[C@H]1CCCC[C@H]1N A11421 [0,0,0,1,0,0|2,0,0]=3 140 B8R1.5 N[C@H]1CCOC[C@@H]1F P14548 [0,0,0,1,0,0|3,0,0]=4 141 B8R1.5 N[C@H]1CCOC[C@@H]1F P14593 [0,0,0,1,0,0|3,0,0]=4 142 B8R1.5 N[C@H]1CCOC[C@@H]1O 38664 [0,0,0,1,0,0|2,1,0]=4 143 B8R1.5 N[C@H]1CCOC[C@@H]1O 39432 [0,0,0,1,0,0|2,1,0]=4 144 B8R1.5 N[C@H]1CCOC[C@@H]1O 39433 [0,0,0,1,0,0|2,1,0]=4 145 B8R1.5 N[C@H]1COCC[C@@H]1F P21120 [0,0,0,1,0,0|3,0,0]=4 146 B8R1.5 N[C@H]1COCC[C@@H]1O P14664 [0,0,0,1,0,0|2,1,0]=4 147 B8R1.5 OC1CCOCC1F P14713 [0,0,0,1,0,0|2,1,0]=4 148 B8R1.5 O[C@@H]1CCNC[C@@H]1F 37699 [0,0,0,1,0,0|2,1,0]=4 149 B8R1.5 O[C@@H]1CCNC[C@@H]1F 39257 [0,0,0,1,0,0|2,1,0]=4 150 B8R1.5 O[C@@H]1CCNC[C@@H]1F P15698 [0,0,0,1,0,0|2,1,0]=4 151 B8R1.5 O[C@H]1CCCC[C@@H]1O C14127 [0,0,0,1,0,0|1,1,0]=3 152 B8R1.5 O[C@H]1CCNC[C@@H]1F 37698 [0,0,0,1,0,0|2,1,0]=4 153 B8R1.5 O[C@H]1CCNC[C@@H]1F P13776 [0,0,0,1,0,0|2,1,0]=4 154 B8R1.5 O[C@H]1CCNC[C@@H]1O P10847 [0,0,0,1,0,0|2,1,0]=4 155 B8R1.5 O[C@H]1CCNC[C@@H]1O P17759 [0,0,0,1,0,0|2,1,0]=4 156 B8R1.5 O[C@H]1CNCC[C@@H]1F P14517 [0,0,0,1,0,0|2,1,0]=4 157 B8R1.5 O[C@H]1CNCC[C@H]1O P15637 [0,0,0,1,0,0|2,1,0]=4 158 B8R1.8 BrCCC1CCCC1 C78009 [0,0,0,1,0,0|1,0,0]=2 159 B8R1.8 C#CCN1CCCC1 98376 [0,0,0,1,0,0|2,0,1]=4 160 B8R1.8 C#CCN1CCCC1 W15840 [0,0,0,1,0,0|2,0,1]=4 161 B8R1.8 C=CC[C@H]1CCCN1 N16954 [0,0,0,1,0,0|1,0,2]=4 162 B8R1.8 CCN[C@H]1CCNC1 T72394 [0,0,0,1,0,0|3,0,0]=4 163 B8R1.8 CCN[C@H]1CCOC1 F14260 [0,0,0,1,0,0|3,0,0]=4 164 B8R1.8 CCO[C@H]1CCNC1 P10149 [0,0,0,1,0,0|3,0,0]=4 165 B8R1.8 CNC[C@H]1CCCN1 P18036 [0,0,0,1,0,0|2,0,0]=3 166 B8R1.8 COC[C@H]1CCCN1 11152 [0,0,0,1,0,0|2,0,0]=3 167 B8R1.8 COC[C@H]1CCCN1 11153 [0,0,0,1,0,0|2,0,0]=3 168 B8R1.8 COC[C@H]1CCCN1 71289 [0,0,0,1,0,0|2,0,0]=3 169 B8R1.8 COC[C@H]1CCNC1 72010 [0,0,0,1,0,0|3,0,0]=4 170 B8R1.8 COC[C@H]1CCNC1 P10622 [0,0,0,1,0,0|3,0,0]=4 171 B8R1.8 COC[C@H]1CCNC1 P12588 [0,0,0,1,0,0|3,0,0]=4 172 B8R1.8 COC[C@H]1CCNC1 P15249 [0,0,0,1,0,0|3,0,0]=4 173 B8R1.8 COC[C@H]1CCNC1 P15255 [0,0,0,1,0,0|3,0,0]=4 174 B8R1.8 ClCCC1CCCC1 AC1057 [0,0,0,1,0,0|1,0,0]=2 175 B8R1.8 NCCC1OCCO1 T71082 [0,0,0,1,0,0|2,1,0]=4 176 B8R1.8 NNCC1CCCC1 P11240 [0,0,0,1,0,0|2,0,0]=3 177 B8R1.8 O=CCC1CCCC1 F11683 [0,0,0,1,0,0|0,1,1]=3 178 B8R1.8 OCCC1OCCO1 W16263 [0,0,0,1,0,0|2,1,0]=4 179 B8R1.8 OCC[C@H]1CCCN1 50275 [0,0,0,1,0,0|1,1,0]=3 180 B8R1.8 OCC[C@H]1CCCN1 62964 [0,0,0,1,0,0|1,1,0]=3 181 B8R1.10 CCOCC1CNC1 D84845 [0,0,0,1,0,0|3,0,0]=4 182 B8R1.10 OCCCC1COC1 89590 [0,0,0,1,0,0|1,1,0]=3 183 B8R1.10 OCCCN1CCC1 70850 [0,0,0,1,0,0|1,1,0]=3 184 B8R1.11 C#CC1CCCC1O 30575 [0,0,0,1,0,0|0,1,2]=4 185 B8R1.11 CN1CCC[C@@H]1CBr N13118 [0,0,0,1,0,0|2,0,0]=3 186 B8R1.11 CN1CCC[C@@H]1CCl D83790 [0,0,0,1,0,0|2,0,0]=3 187 B8R1.11 CN1CCC[C@@H]1CN 39178 [0,0,0,1,0,0|2,0,0]=3 188 B8R1.11 CN[C@@H]1CCC[C@@H]1O D96687 [0,0,0,1,0,0|1,1,0]=3 189 B8R1.11 CN[C@@H]1CCC[C@@H]1O D97032 [0,0,0,1,0,0|1,1,0]=3 190 B8R1.11 CN[C@H]1CCC[C@@H]1O D97028 [0,0,0,1,0,0|1,1,0]=3 191 B8R1.11 CO[C@H]1CNC[C@@H]1F 38828 [0,0,0,1,0,0|3,0,0]=4 192 B8R1.11 CO[C@H]1CNC[C@@H]1O 38826 [0,0,0,1,0,0|2,1,0]=4 193 B8R1.11 CO[C@H]1CNC[C@@H]1O P14110 [0,0,0,1,0,0|2,1,0]=4 194 B8R1.11 CO[C@H]1CNC[C@H]1O P17936 [0,0,0,1,0,0|2,1,0]=4 195 B8R1.11 C[C@H]1CNC[C@@H]1CO C77269 [0,0,0,1,0,0|1,1,0]=3 196 B8R1.11 NCC1CCCC1N F20645 [0,0,0,1,0,0|2,0,0]=3 197 B8R1.11 NC[C@@H]1COC[C@@H]1O P14613 [0,0,0,1,0,0|2,1,0]=4 198 B8R1.11 NC[C@H]1CCCC1=O 33703 [0,0,0,1,0,0|1,1,1]=4 199 B8R1.11 NC[C@H]1COC[C@@H]1O P14625 [0,0,0,1,0,0|2,1,0]=4 200 B8R1.11 O=C1CCC[C@@H]1CO C73905 [0,0,0,1,0,0|1,1,1]=4 201 B8R1.11 OCC1CNCC1O 73097 [0,0,0,1,0,0|2,1,0]=4 202 B8R1.12 OC[C@H]1CC[C@H]1CO W19717 [0,0,0,1,0,0|1,1,0]=3 203 B8R1.22 BrC1CCCCCC1 F53566 [0,0,0,1,0,0|1,0,0]=2 204 B8R1.22 CC1CNCCNC1 70848 [0,0,0,1,0,0|3,0,0]=4 205 B8R1.22 C[C@H]1CCCCCN1 D79537 [0,0,0,1,0,0|1,0,0]=2 206 B8R1.22 C[C@H]1CCCCCN1 D79538 [0,0,0,1,0,0|1,0,0]=2 207 B8R1.22 C[C@H]1CCCCCN1 W10101 [0,0,0,1,0,0|1,0,0]=2 208 B8R1.22 C[C@H]1CCCCNC1 72971 [0,0,0,1,0,0|2,0,0]=3 209 B8R1.22 C[C@H]1CCNCCN1 70847 [0,0,0,1,0,0|2,0,0]=3 210 B8R1.22 C[C@H]1CNCCCO1 72856 [0,0,0,1,0,0|1,1,0]=3 211 B8R1.22 C[C@H]1CNCCOC1 73160 [0,0,0,1,0,0|3,0,0]=4 212 B8R1.22 NC1=NCCCCC1 D85903 [0,0,0,1,0,0|2,0,1]=4 213 B8R1.22 N[C@H]1CCCNCC1 36658 [0,0,0,1,0,0|2,0,0]=3 214 B8R1.22 N[C@H]1CNCCOC1 P20272 [0,0,0,1,0,0|3,0,0]=4 215 B8R1.22 O=C1CCCCCN1 D94502 [0,0,0,1,0,0|1,1,1]=4 216 B8R1.22 O=C1CCCCNC1 50109 [0,0,0,1,0,0|1,1,1]=4 217 B8R1.22 O=C1CCCOCC1 P12770 [0,0,0,1,0,0|1,1,1]=4 218 B8R1.22 OC1CNCCNC1 77717 [0,0,0,1,0,0|2,1,0]=4 219 B8R1.36 NCCNCC1CC1 P18278 [0,0,0,1,0,0|2,0,0]=3 220 B8R1.36 OCCCC[C@H]1CO1 F52608 [0,0,0,1,0,0|1,1,0]=3 221 B8R1.36 OCCNCC1CC1 AC1354 [0,0,0,1,0,0|1,1,0]=3 222 B5R0.2 CCCCON 31644 [2,0,0,0,0,0|2,0,0]=4 223 B5R0.2 COCCCO D77912 [2,0,0,0,0,0|1,1,0]=4 224 B5R0.2 NCCCCCl F19552 [2,0,0,0,0,0|2,0,0]=4 225 B7R0.4 CC(=O)CCCCBr O11558 [1,1,0,0,0,0|1,0,1]=4 226 B7R0.4 CC(C)CCCCBr C74820 [1,1,0,0,0,0|1,0,0]=3 227 B7R0.4 CCCNCC(C)C AC1640 [1,1,0,0,0,0|1,0,0]=3 228 B7R0.4 CN(C)CCCCCl W16936 [1,1,0,0,0,0|2,0,0]=4 229 B7R0.4 C[C@H](Cl)CCCCCl A12620 [1,1,0,0,0,0|1,0,0]=3 230 B7R0.7 CCC[C@H](Br)CCBr D94373 [1,1,0,0,0,0|1,0,0]=3 231 B7R0.7 CCC[C@H](N)CCO AT20461 [1,1,0,0,0,0|0,1,0]=3 232 B7R0.7 CCC[C@H](N)CCO I11080 [1,1,0,0,0,0|0,1,0]=3 233 B7R0.7 CCC[C@H](N)CCO N12794 [1,1,0,0,0,0|0,1,0]=3 234 B7R0.7 COC[C@@H](N)CCO AT12992 [1,1,0,0,0,0|1,1,0]=4 235 B9R0.5 CCCCC[C@H](O)CCO A10789 [0,2,0,0,0,0|0,1,0]=3 236 B9R0.5 CCOC(=O)CCCCN 23836 [0,2,0,0,0,0|1,0,1]=4 237 B9R0.18 CCCOC(C)OCCC D93053 [0,2,0,0,0,0|2,0,0]=4 238 B9R0.2 CCCCCCCC(=O)[O-] F12023 [0,2,0,0,0,0|0,1,0]=3 239 B9R0.45 BrCCOCCOCCBr S10638 [0,2,0,0,0,0|2,0,0]=4 240 B9R0.45 CCCCOCCCCO S11917 [0,2,0,0,0,0|0,1,0]=3 241 B9R0.45 CCCOCCOCCO D97202 [0,2,0,0,0,0|0,1,0]=3 242 B9R0.45 OCCOCCOCCBr S10706 [0,2,0,0,0,0|1,1,0]=4 243 B9R0.45 [N-]=[N+]=NCCCCCCN 52800 [0,2,0,0,0,0|2,0,0]=4 244 B9R0.46 CCCCCC[C@H](O)CBr D93070 [0,2,0,0,0,0|0,1,0]=3 245 B9R0.1 CC(C)CCC[C@H](C)CO A11755 [0,2,0,0,0,0|0,1,0]=3 246 B9R0.24 CCC(C)CCC(C)CO D93170 [0,2,0,0,0,0|0,1,0]=3 247 B9R0.24 CCC(O)CCC(O)CC D86710 [0,2,0,0,0,0|1,0,0]=3 248 B9R0.24 CC[C@H](O)CC[C@@H](O)CC 55799 [0,2,0,0,0,0|1,0,0]=3 249 B9R0.47 CCCCC[C@H](N)C(=O)O C10639 [0,2,0,0,0,0|0,1,1]=4 250 B9R0.47 CCCCC[C@H](N)C(=O)O C75217 [0,2,0,0,0,0|0,1,1]=4 251 B9R0.55 CC(C)CCCCC(=O)O D95053 [0,2,0,0,0,0|0,1,1]=4 252 B7R1.1 BrC[C@H]1CCOC1 84096 [1,0,0,1,0,0|2,0,0]=4 253 B7R1.1 C=CC1CCCC1 T72385 [1,0,0,1,0,0|0,0,2]=4 254 B7R1.1 CC[C@H]1CCCN1 F16886 [1,0,0,1,0,0|1,0,0]=3 255 B7R1.1 CC[C@H]1CCNC1 P14869 [1,0,0,1,0,0|1,0,0]=3 256 B7R1.1 CN[C@H]1CCOC1 P18534 [1,0,0,1,0,0|2,0,0]=4 257 B7R1.1 CN[C@H]1CCOC1 P18535 [1,0,0,1,0,0|2,0,0]=4 258 B7R1.1 CO[C@H]1CCNC1 26935 [1,0,0,1,0,0|2,0,0]=4 259 B7R1.1 CO[C@H]1CCNC1 P10862 [1,0,0,1,0,0|2,0,0]=4 260 B7R1.1 FC[C@H]1CCCN1 37688 [1,0,0,1,0,0|2,0,0]=4 261 B7R1.1 FC[C@H]1CCCN1 P11073 [1,0,0,1,0,0|2,0,0]=4 262 B7R1.1 FC[C@H]1CCNC1 P18731 [1,0,0,1,0,0|2,0,0]=4 263 B7R1.1 NCC1CCCC1 P10292 [1,0,0,1,0,0|1,0,0]=3 264 B7R1.1 NC[C@H]1CCCN1 83159 [1,0,0,1,0,0|2,0,0]=4 265 B7R1.1 NC[C@H]1CCCO1 83007 [1,0,0,1,0,0|1,1,0]=4 266 B7R1.1 NC[C@H]1CCCO1 S11127 [1,0,0,1,0,0|1,1,0]=4 267 B7R1.1 NC[C@H]1CCOC1 37316 [1,0,0,1,0,0|2,0,0]=4 268 B7R1.1 NC[C@H]1CCOC1 68891 [1,0,0,1,0,0|2,0,0]=4 269 B7R1.1 NC[C@H]1CCOC1 P12031 [1,0,0,1,0,0|2,0,0]=4 270 B7R1.1 NNC1CCCC1 BL010355 [1,0,0,1,0,0|2,0,0]=4 271 B7R1.1 NOC1CCCC1 97655 [1,0,0,1,0,0|2,0,0]=4 272 B7R1.1 OC[C@H]1CCCO1 66575 [1,0,0,1,0,0|1,1,0]=4 273 B7R1.1 OC[C@H]1CCNC1 24481 [1,0,0,1,0,0|1,1,0]=4 274 B7R1.1 OC[C@H]1CCNC1 29239 [1,0,0,1,0,0|1,1,0]=4 275 B7R1.1 OC[C@H]1CCNC1 30959 [1,0,0,1,0,0|1,1,0]=4 276 B7R1.1 OC[C@H]1CCOC1 37313 [1,0,0,1,0,0|1,1,0]=4 277 B7R1.1 OC[C@H]1CCOC1 37314 [1,0,0,1,0,0|1,1,0]=4 278 B7R1.1 [C-]#[N+]C1CCCC1 T71226 [1,0,0,1,0,0|1,0,1]=4 279 B7R1.3 C[C@H]1CCCCN1 C73894 [1,0,0,1,0,0|1,0,0]=3 280 B7R1.3 C[C@H]1CCCNC1 36405 [1,0,0,1,0,0|1,0,0]=3 281 B7R1.3 C[C@H]1CNCCO1 24564 [1,0,0,1,0,0|1,1,0]=4 282 B7R1.3 C[C@H]1CNCCO1 27729 [1,0,0,1,0,0|1,1,0]=4 283 B7R1.3 C[C@H]1CNCCO1 F13460 [1,0,0,1,0,0|1,1,0]=4 284 B7R1.3 C[C@H]1CNCCO1 P11013 [1,0,0,1,0,0|1,1,0]=4 285 B7R1.3 C[C@H]1COCCN1 72593 [1,0,0,1,0,0|2,0,0]=4 286 B7R1.3 F[C@H]1CCCNC1 37161 [1,0,0,1,0,0|2,0,0]=4 287 B7R1.3 F[C@H]1CCCNC1 37162 [1,0,0,1,0,0|2,0,0]=4 288 B7R1.3 N[C@H]1CCCNC1 C72133 [1,0,0,1,0,0|2,0,0]=4 289 B7R1.3 N[C@H]1CCCOC1 F10442 [1,0,0,1,0,0|2,0,0]=4 290 B7R1.3 O=C1CCCCS1 D95162 [1,0,0,1,0,0|1,0,1]=4 291 B7R1.3 O[C@H]1CCCOC1 P10754 [1,0,0,1,0,0|1,1,0]=4 292 B7R1.3 O[C@H]1CCCOC1 P10755 [1,0,0,1,0,0|1,1,0]=4 293 B7R1.3 SC1CCNCC1 39018 [1,0,0,1,0,0|1,0,0]=3 294 B7R1.3 SC1CCOCC1 AT12453 [1,0,0,1,0,0|1,0,0]=3 295 B7R1.3 S[C@H]1CCCNC1 P11853 [1,0,0,1,0,0|1,0,0]=3 296 B7R1.4 Br[C@H]1CCC[C@@H]1Br D97021 [1,0,0,1,0,0|2,0,0]=4 297 B7R1.4 CC1CNCC1C P18713 [1,0,0,1,0,0|1,0,0]=3 298 B7R1.4 C[C@@H]1CCC[C@@H]1N 72991 [1,0,0,1,0,0|1,0,0]=3 299 B7R1.4 C[C@@H]1CCC[C@@H]1O 72407 [1,0,0,1,0,0|0,1,0]=3 300 B7R1.4 C[C@@H]1CNC[C@@H]1F 73104 [1,0,0,1,0,0|2,0,0]=4 301 B7R1.4 C[C@@H]1CNC[C@@H]1N F13008 [1,0,0,1,0,0|2,0,0]=4 302 B7R1.4 C[C@@H]1CNC[C@@H]1O 72981 [1,0,0,1,0,0|1,1,0]=4 303 B7R1.4 C[C@H]1CCC[C@@H]1O 71002 [1,0,0,1,0,0|0,1,0]=3 304 B7R1.4 C[C@H]1CNC[C@@H]1O 72668 [1,0,0,1,0,0|1,1,0]=4 305 B7R1.4 C[C@H]1COC[C@@H]1N P16382 [1,0,0,1,0,0|2,0,0]=4 306 B7R1.4 C[C@H]1COC[C@@H]1O 73077 [1,0,0,1,0,0|1,1,0]=4 307 B7R1.4 NC1CCCC1N F16273 [1,0,0,1,0,0|2,0,0]=4 308 B7R1.4 N[C@@H]1CCC[C@@H]1O P10925 [1,0,0,1,0,0|1,1,0]=4 309 B7R1.4 N[C@H]1CCC[C@@H]1F P17786 [1,0,0,1,0,0|2,0,0]=4 310 B7R1.4 N[C@H]1CCC[C@@H]1N F16352 [1,0,0,1,0,0|2,0,0]=4 311 B7R1.4 N[C@H]1CCC[C@@H]1O 71753 [1,0,0,1,0,0|1,1,0]=4 312 B7R1.4 N[C@H]1CCC[C@H]1N I12005 [1,0,0,1,0,0|2,0,0]=4 313 B7R1.6 CCNC1CCC1 W19308 [1,0,0,1,0,0|1,0,0]=3 314 B7R1.6 CCNC1COC1 32797 [1,0,0,1,0,0|2,0,0]=4 315 B7R1.6 CCOC1CNC1 C16603 [1,0,0,1,0,0|2,0,0]=4 316 B7R1.6 CNCC1COC1 32854 [1,0,0,1,0,0|2,0,0]=4 317 B7R1.6 CNC[C@H]1CCO1 D96714 [1,0,0,1,0,0|1,1,0]=4 318 B7R1.6 COCC1CNC1 36064 [1,0,0,1,0,0|2,0,0]=4 319 B7R1.6 COCC1CNC1 37073 [1,0,0,1,0,0|2,0,0]=4 320 B7R1.6 COC[C@H]1CCN1 38829 [1,0,0,1,0,0|2,0,0]=4 321 B7R1.6 COC[C@H]1CCN1 P15803 [1,0,0,1,0,0|2,0,0]=4 322 B7R1.6 N#CCC1CCC1 55430 [1,0,0,1,0,0|1,0,1]=4 323 B7R1.6 NCCC1CCC1 P10851 [1,0,0,1,0,0|1,0,0]=3 324 B7R1.6 NCCC1COC1 85783 [1,0,0,1,0,0|2,0,0]=4 325 B7R1.6 NNCC1CCC1 P12716 [1,0,0,1,0,0|2,0,0]=4 326 B7R1.6 O=CCC1CCC1 55432 [1,0,0,1,0,0|0,1,1]=4 327 B7R1.6 OCCC1CCC1 32129 [1,0,0,1,0,0|0,1,0]=3 328 B7R1.6 OCCC1CNC1 P16512 [1,0,0,1,0,0|1,1,0]=4 329 B7R1.6 OCCC1COC1 32759 [1,0,0,1,0,0|1,1,0]=4 330 B7R1.6 OCCN1CCC1 70839 [1,0,0,1,0,0|1,1,0]=4 331 B7R1.6 OCC[C@H]1CCO1 P17680 [1,0,0,1,0,0|1,1,0]=4 332 B7R1.7 OCCCC1CC1 F52480 [1,0,0,1,0,0|0,1,0]=3 333 B7R1.8 CN1CC[C@@H]1CN P15857 [1,0,0,1,0,0|2,0,0]=4 334 B7R1.8 CN1CC[C@@H]1CO 63438 [1,0,0,1,0,0|1,1,0]=4 335 B7R1.8 CN1CC[C@@H]1CO AT17142 [1,0,0,1,0,0|1,1,0]=4 336 B7R1.8 CN1CC[C@@H]1CO P18351 [1,0,0,1,0,0|1,1,0]=4 337 B7R1.9 NCC1CC1CO C14991 [1,0,0,1,0,0|1,1,0]=4 338 B7R1.9 NC[C@H]1C[C@@H]1CN D79389 [1,0,0,1,0,0|2,0,0]=4 339 B7R1.9 OC[C@H]1C[C@H]1CO P16470 [1,0,0,1,0,0|1,1,0]=4 340 B7R1.24 C1CNCCOC1 80062 [1,0,0,1,0,0|1,1,0]=4 341 B9R1.2 CC[C@H]1CC(=O)CCO1 73975 [0,1,0,1,0,0|0,1,1]=4 342 B9R1.2 CC[C@H]1CN(C)CCN1 P20253 [0,1,0,1,0,0|2,0,0]=4 343 B9R1.2 CC[C@H]1CN(C)CCN1 P20610 [0,1,0,1,0,0|2,0,0]=4 344 B9R1.2 CN1CCC[C@H](CN)C1 37194 [0,1,0,1,0,0|2,0,0]=4 345 B9R1.2 CN1CCC[C@H](CN)C1 P11114 [0,1,0,1,0,0|2,0,0]=4 346 B9R1.2 CO[C@H]1CCC[C@@H](N)C1 D96541 [0,1,0,1,0,0|2,0,0]=4 347 B9R1.2 NC1CCOC(CO)C1 D79017 [0,1,0,1,0,0|1,1,0]=4 348 B9R1.2 N[C@H]1CCC[C@H](CO)C1 D79005 [0,1,0,1,0,0|0,1,0]=3 349 B9R1.2 O=C1CCC[C@H](CO)C1 Y10198 [0,1,0,1,0,0|0,1,1]=4 350 B9R1.2 OCC1CNCC(F)C1 72782 [0,1,0,1,0,0|1,1,0]=4 351 B9R1.7 CCC[C@H]1CCC(=O)C1 A10517 [0,1,0,1,0,0|0,1,1]=4 352 B9R1.7 CN1CC[C@H](CCN)C1 37308 [0,1,0,1,0,0|2,0,0]=4 353 B9R1.7 CN1CC[C@H](CCO)C1 37198 [0,1,0,1,0,0|1,1,0]=4 354 B9R1.7 COC[C@@H]1C[C@H](O)CN1 P20748 [0,1,0,1,0,0|2,0,0]=4 355 B9R1.8 BrCCC1CCNCC1 AC8208 [0,1,0,1,0,0|1,0,0]=3 356 B9R1.8 BrCCC1CCOCC1 56518 [0,1,0,1,0,0|1,0,0]=3 357 B9R1.8 BrCCN1CCCCC1 O10261 [0,1,0,1,0,0|1,0,0]=3 358 B9R1.8 BrCCN1CCCCO1 72888 [0,1,0,1,0,0|1,1,0]=4 359 B9R1.8 CCCN1CCOCC1 A12323 [0,1,0,1,0,0|2,0,0]=4 360 B9R1.8 CCO[C@@H]1CNCCO1 Y10945 [0,1,0,1,0,0|1,1,0]=4 361 B9R1.8 CNCC1CCCCC1 F20557 [0,1,0,1,0,0|1,0,0]=3 362 B9R1.8 CNCC1CCNCC1 28113 [0,1,0,1,0,0|2,0,0]=4 363 B9R1.8 CNC[C@H]1CCCOC1 P11000 [0,1,0,1,0,0|1,1,0]=4 364 B9R1.8 CNC[C@H]1CCCOC1 P16260 [0,1,0,1,0,0|1,1,0]=4 365 B9R1.8 CNC[C@H]1CNCCO1 AB1528 [0,1,0,1,0,0|1,1,0]=4 366 B9R1.8 CNC[C@H]1COCCO1 AC1133 [0,1,0,1,0,0|1,1,0]=4 367 B9R1.8 CNC[C@H]1COCCO1 F31295 [0,1,0,1,0,0|1,1,0]=4 368 B9R1.8 CNC[C@H]1COCCO1 F51993 [0,1,0,1,0,0|1,1,0]=4 369 B9R1.8 CNC[C@H]1COCCO1 F51998 [0,1,0,1,0,0|1,1,0]=4 370 B9R1.8 COC[C@H]1CCCCN1 39467 [0,1,0,1,0,0|1,0,0]=3 371 B9R1.8 COC[C@H]1CCCCN1 71896 [0,1,0,1,0,0|1,0,0]=3 372 B9R1.8 COC[C@H]1CCCNC1 F11112 [0,1,0,1,0,0|1,1,0]=4 373 B9R1.8 COC[C@H]1CNCCO1 77670 [0,1,0,1,0,0|1,1,0]=4 374 B9R1.8 COC[C@H]1CNCCO1 77672 [0,1,0,1,0,0|1,1,0]=4 375 B9R1.8 COC[C@H]1COCCN1 77667 [0,1,0,1,0,0|2,0,0]=4 376 B9R1.8 COC[C@H]1COCCN1 77668 [0,1,0,1,0,0|2,0,0]=4 377 B9R1.8 COC[C@H]1COCCN1 77669 [0,1,0,1,0,0|2,0,0]=4 378 B9R1.8 ClCCC1CCNCC1 AC3007 [0,1,0,1,0,0|1,0,0]=3 379 B9R1.8 FCCN1CCNCC1 27667 [0,1,0,1,0,0|2,0,0]=4 380 B9R1.8 N#CCC1CCOCC1 H10074 [0,1,0,1,0,0|1,0,1]=4 381 B9R1.8 NCCC1CCCCC1 24486 [0,1,0,1,0,0|1,0,0]=3 382 B9R1.8 NCCC1CCCCC1 55664 [0,1,0,1,0,0|1,0,0]=3 383 B9R1.8 NCCC1CCOCC1 71435 [0,1,0,1,0,0|1,0,0]=3 384 B9R1.8 NCCC1CCSCC1 AC3550 [0,1,0,1,0,0|1,0,0]=3 385 B9R1.8 NCCN1CCCCO1 72735 [0,1,0,1,0,0|1,1,0]=4 386 B9R1.8 NNCC1CCOCC1 P12620 [0,1,0,1,0,0|2,0,0]=4 387 B9R1.8 O=CCC1CCCCC1 11388 [0,1,0,1,0,0|0,1,0]=3 388 B9R1.8 OCCC1CCOCC1 62381 [0,1,0,1,0,0|0,1,0]=3 389 B9R1.8 OCCN1CCSCC1 O10852 [0,1,0,1,0,0|1,1,0]=4 390 B9R1.8 OCC[C@H]1CCCCN1 62347 [0,1,0,1,0,0|0,1,0]=3 391 B9R1.8 OCC[C@H]1CCCCN1 88407 [0,1,0,1,0,0|0,1,0]=3 392 B9R1.8 OCC[C@H]1CCCCN1 F30243 [0,1,0,1,0,0|0,1,0]=3 393 B9R1.8 OCC[C@H]1CCCNC1 W17542 [0,1,0,1,0,0|0,1,0]=3 394 B9R1.8 OCC[C@H]1CNCCN1 27755 [0,1,0,1,0,0|1,1,0]=4 395 B9R1.8 OCC[C@H]1CNCCO1 F13466 [0,1,0,1,0,0|1,1,0]=4 396 B9R1.12 BrCCCN1CCCC1 C76980 [0,1,0,1,0,0|1,0,0]=3 397 B9R1.12 OCCOC1CCCC1 31903 [0,1,0,1,0,0|0,1,0]=3 398 B9R1.15 CC1CCCCC1CN 72191 [0,1,0,1,0,0|1,0,0]=3 399 B9R1.15 CC1CCCNC1CO 72650 [0,1,0,1,0,0|0,1,0]=3 400 B9R1.15 CCN1CCNC[C@@H]1C Y13519 [0,1,0,1,0,0|2,0,0]=4 401 B9R1.15 CC[C@@H]1NCCCC1=O 63470 [0,1,0,1,0,0|0,1,1]=4 402 B9R1.15 CC[C@H]1CNCCN1C D83449 [0,1,0,1,0,0|2,0,0]=4 403 B9R1.15 CC[C@H]1CNCCN1C D83450 [0,1,0,1,0,0|2,0,0]=4 404 B9R1.15 CN1CCCC[C@@H]1CBr Y13498 [0,1,0,1,0,0|1,0,0]=3 405 B9R1.15 CN1CCCC[C@@H]1CCl F11618 [0,1,0,1,0,0|1,0,0]=3 406 B9R1.15 CN1CCCC[C@@H]1CN C72724 [0,1,0,1,0,0|1,0,0]=3 407 B9R1.15 CN1CCCC[C@@H]1CO O10154 [0,1,0,1,0,0|0,1,0]=3 408 B9R1.15 CN1CCCC[C@@H]1CO O10190 [0,1,0,1,0,0|0,1,0]=3 409 B9R1.15 CN1CCNC[C@@H]1CO D85973 [0,1,0,1,0,0|1,1,0]=4 410 B9R1.15 CN1CCOC[C@@H]1CO 77628 [0,1,0,1,0,0|1,1,0]=4 411 B9R1.15 CN1CCOC[C@@H]1CO 77629 [0,1,0,1,0,0|1,1,0]=4 412 B9R1.15 CN1CCOC[C@@H]1CO W17675 [0,1,0,1,0,0|1,1,0]=4 413 B9R1.15 CN[C@H]1CCCC[C@@H]1O D94629 [0,1,0,1,0,0|0,1,0]=3 414 B9R1.15 COC1CCCCC1N O10822 [0,1,0,1,0,0|1,0,0]=3 415 B9R1.15 CO[C@H]1CCCC[C@@H]1N 89667 [0,1,0,1,0,0|1,0,0]=3 416 B9R1.15 CO[C@H]1CCCC[C@@H]1N P19687 [0,1,0,1,0,0|1,0,0]=3 417 B9R1.15 CO[C@H]1CCCC[C@H]1N D96624 [0,1,0,1,0,0|1,0,0]=3 418 B9R1.15 CO[C@H]1CCCC[C@H]1N P20243 [0,1,0,1,0,0|1,0,0]=3 419 B9R1.15 CO[C@H]1CCNC[C@@H]1O P15068 [0,1,0,1,0,0|1,1,0]=4 420 B9R1.15 CO[C@H]1COCC[C@@H]1N 37650 [0,1,0,1,0,0|2,0,0]=4 421 B9R1.15 CO[C@H]1COCC[C@@H]1N 37651 [0,1,0,1,0,0|2,0,0]=4 422 B9R1.15 CO[C@H]1COCC[C@@H]1N 37652 [0,1,0,1,0,0|2,0,0]=4 423 B9R1.15 CO[C@H]1COCC[C@H]1N 37649 [0,1,0,1,0,0|2,0,0]=4 424 B9R1.15 NC[C@@H]1CCNC[C@@H]1O P20455 [0,1,0,1,0,0|1,1,0]=4 425 B9R1.15 NC[C@H]1CCNC[C@@H]1O P16383 [0,1,0,1,0,0|1,1,0]=4 426 B9R1.15 N[C@H]1CCCC[C@H]1CO P19621 [0,1,0,1,0,0|0,1,0]=3 427 B9R1.15 OCC1CCNCC1O 72831 [0,1,0,1,0,0|1,1,0]=4 428 B9R1.15 OCC1CNCCC1O 73026 [0,1,0,1,0,0|1,1,0]=4 429 B9R1.15 OC[C@@H]1CCNC[C@@H]1F P14143 [0,1,0,1,0,0|1,1,0]=4 430 B9R1.22 CN1C[C@@H](F)C[C@H]1CO D97026 [0,1,0,1,0,0|1,1,0]=4 431 B9R1.22 CN1C[C@@H](O)C[C@@H]1CO P11483 [0,1,0,1,0,0|1,1,0]=4 432 B9R1.33 CN1CCC[C@@H]1CCN P10542 [0,1,0,1,0,0|1,0,0]=3 433 B9R1.33 CN1CCC[C@@H]1CCO 27869 [0,1,0,1,0,0|0,1,0]=3 434 B9R1.33 CN1CCC[C@@H]1CCO 27876 [0,1,0,1,0,0|0,1,0]=3 435 B9R1.33 CNC[C@H]1CCCN1C D82894 [0,1,0,1,0,0|2,0,0]=4 436 B9R1.33 CNC[C@H]1CCCN1C P16259 [0,1,0,1,0,0|2,0,0]=4 437 B9R1.33 COC[C@H]1CCCN1N 70039 [0,1,0,1,0,0|2,0,0]=4 438 B9R1.33 COC[C@H]1CCCN1N 70044 [0,1,0,1,0,0|2,0,0]=4 439 B9R1.48 C[C@H]1CCCCC(=O)N1 W19298 [0,1,0,1,0,0|0,1,1]=4 440 B9R1.49 CN1CCC[C@H](N)CC1 37046 [0,1,0,1,0,0|2,0,0]=4 441 B9R1.49 CN1CCC[C@H](O)CC1 63484 [0,1,0,1,0,0|1,1,0]=4 442 B9R1.50 OC1CNCCCNC1 77719 [0,1,0,1,0,0|1,1,0]=4 443 B9R1.50 O[C@@H]1C=CCCCCC1 AT23384 [0,1,0,1,0,0|0,1,1]=4 444 B9R1.50 O[C@@H]1CCC=CCCC1 C76726 [0,1,0,1,0,0|0,1,1]=4 445 B9R1.69 CC1CC(=O)CCC1O Y10041 [0,1,0,1,0,0|0,1,1]=4 446 B9R1.69 CC1CCC(C)C(=O)C1 T71472 [0,1,0,1,0,0|0,1,1]=4 447 B9R1.117 OCCCC1(O)CCC1 P17638 [0,1,0,1,0,0|0,1,0]=3 448 B9R1.134 CCC[N+]1(C)CCCC1 56141 [0,1,0,1,0,0|2,0,0]=4 449 B9R1.134 N#CCC1(N)CCCC1 F30400 [0,1,0,1,0,0|1,0,1]=4 450 B9R1.5 CC1CCCNCC1C 73165 [0,1,0,1,0,0|1,0,0]=3 451 B9R1.5 C[C@H]1CCNCCC1=O 73013 [0,1,0,1,0,0|0,1,1]=4 452 B9R1.5 OC1CCNCCC1F 73002 [0,1,0,1,0,0|1,1,0]=4 453 B9R1.89 CCN1CCCCCC1 A11156 [0,1,0,1,0,0|1,0,0]=3 454 B9R1.89 CCN1CCCNCC1 I11453 [0,1,0,1,0,0|2,0,0]=4 455 B9R1.89 CN[C@H]1CCCCNC1 M59314 [0,1,0,1,0,0|2,0,0]=4 456 B9R1.89 CO[C@H]1CCCNCC1 37044 [0,1,0,1,0,0|1,1,0]=4 457 B9R1.89 CO[C@H]1CCCNCC1 37045 [0,1,0,1,0,0|1,1,0]=4 458 B9R1.89 N#CC1CCCCCC1 F53544 [0,1,0,1,0,0|1,0,0]=3 459 B9R1.89 N#C[C@H]1CCCNCC1 P13588 [0,1,0,1,0,0|1,0,1]=4 460 B9R1.89 NNC1CCCCCC1 AB1363 [0,1,0,1,0,0|1,0,0]=3 461 B9R1.89 OC[C@H]1CCCCCN1 C12372 [0,1,0,1,0,0|0,1,0]=3 462 B9R1.89 OC[C@H]1CCCCNC1 P12855 [0,1,0,1,0,0|0,1,0]=3 463 B9R1.89 OC[C@H]1CNCCCO1 32212 [0,1,0,1,0,0|1,1,0]=4 464 B9R1.89 OC[C@H]1CNCCCO1 53535 [0,1,0,1,0,0|1,1,0]=4 465 B9R1.103 C1CCCCNCCC1 T72630 [0,1,0,1,0,0|1,0,0]=3 466 B9R1.103 C1CNCCNCCN1 H10640 [0,1,0,1,0,0|2,0,0]=4 467 B9R1.1 C=C1CCC(CO)CC1 F13032 [0,1,0,1,0,0|0,1,1]=4 468 B9R1.1 CC1CCC(CO)CN1 72671 [0,1,0,1,0,0|1,1,0]=4 469 B9R1.1 CC1CCC(CO)NC1 73032 [0,1,0,1,0,0|1,1,0]=4 470 B9R1.1 CCN1CCC(N)CC1 W15425 [0,1,0,1,0,0|2,0,0]=4 471 B9R1.1 CC[C@H]1CC[C@H](O)CC1 F19617 [0,1,0,1,0,0|1,0,0]=3 472 B9R1.1 CN1CCC(CBr)CC1 84194 [0,1,0,1,0,0|2,0,0]=4 473 B9R1.1 CN1CCC(CN)CC1 BL002502 [0,1,0,1,0,0|2,0,0]=4 474 B9R1.1 CNC1CCC(N)CC1 CS1725 [0,1,0,1,0,0|2,0,0]=4 475 B9R1.1 CN[C@H]1CC[C@@H](O)CC1 38918 [0,1,0,1,0,0|2,0,0]=4 476 B9R1.1 CN[C@H]1CC[C@@H](O)CC1 C77279 [0,1,0,1,0,0|2,0,0]=4 477 B9R1.1 CN[C@H]1CC[C@H](O)CC1 C77158 [0,1,0,1,0,0|2,0,0]=4 478 B9R1.1 COC1CCC(N)CC1 26413 [0,1,0,1,0,0|2,0,0]=4 479 B9R1.1 CO[C@H]1CC[C@@H](N)CC1 S11590 [0,1,0,1,0,0|2,0,0]=4 480 B9R1.1 CO[C@H]1CC[C@@H](N)CC1 S11591 [0,1,0,1,0,0|2,0,0]=4 481 B9R1.1 CO[C@H]1CC[C@H](N)CC1 S11822 [0,1,0,1,0,0|2,0,0]=4 482 B9R1.1 CO[C@H]1CC[C@H](O)CC1 D84292 [0,1,0,1,0,0|2,0,0]=4 483 B9R1.1 C[C@@H]1CC[C@H](CO)CN1 P15861 [0,1,0,1,0,0|1,1,0]=4 484 B9R1.1 N#CC1CCC(N)CC1 F52727 [0,1,0,1,0,0|1,0,1]=4 485 B9R1.1 N#CC1CCC(O)CC1 26849 [0,1,0,1,0,0|1,0,1]=4 486 B9R1.1 N#C[C@H]1CC[C@@H](N)CC1 AT13196 [0,1,0,1,0,0|1,0,1]=4 487 B9R1.1 N#C[C@H]1CC[C@H](N)CC1 AT13199 [0,1,0,1,0,0|1,0,1]=4 488 B9R1.1 NCC1CCC(=O)CC1 56684 [0,1,0,1,0,0|1,0,1]=4 489 B9R1.1 NC[C@H]1CC[C@@H](O)CC1 P14164 [0,1,0,1,0,0|1,0,0]=3 490 B9R1.1 NC[C@H]1CC[C@H](O)CC1 P14163 [0,1,0,1,0,0|1,0,0]=3 491 B9R1.1 N[C@H]1CC[C@@H](CO)CC1 39277 [0,1,0,1,0,0|0,1,0]=3 492 B9R1.1 OC[C@H]1CC[C@@H](O)CC1 P19128 [0,1,0,1,0,0|0,1,0]=3 493 B9R1.1 OC[C@H]1CC[C@H](O)CC1 T72373 [0,1,0,1,0,0|0,1,0]=3 494 B9R1.3 N[C@@H]1[C@@H](O)CCC[C@H]1O W13742 [0,1,0,1,0,0|1,1,0]=4 495 B9R1.11 C#C[C@@H](O)C1CCCC1 AC1315 [0,1,0,1,0,0|1,0,1]=4 496 B9R1.11 CC[C@H](C)C1=NCCS1 W15587 [0,1,0,1,0,0|1,0,1]=4 497 B9R1.11 NC(CO)C1CCOC1 32326 [0,1,0,1,0,0|1,1,0]=4 498 B9R1.11 O=C(CBr)C1CCCC1 P20314 [0,1,0,1,0,0|1,0,1]=4 499 B9R1.21 OCC1CCC(CO)N1 CS1569 [0,1,0,1,0,0|1,1,0]=4 500 B9R1.79 O=C(CBr)CC1CCC1 D79065 [0,1,0,1,0,0|1,0,1]=4 501 B9R1.118 C#CC1(C)CCCCC1 D82488 [0,1,0,1,0,0|1,0,1]=4 502 B9R1.118 CC1(CO)CCNCC1 26607 [0,1,0,1,0,0|1,1,0]=4 503 B9R1.118 CC1(CO)CCOCC1 31610 [0,1,0,1,0,0|1,1,0]=4 504 B9R1.118 CCC1(N)CCCCC1 21224 [0,1,0,1,0,0|1,0,0]=3 505 B9R1.118 CCC1(N)CCOCC1 P16087 [0,1,0,1,0,0|2,0,0]=4 506 B9R1.118 C[C@]1(CO)CCCNC1 38434 [0,1,0,1,0,0|1,1,0]=4 507 B9R1.118 FC1(CBr)CCOCC1 P18901 [0,1,0,1,0,0|2,0,0]=4 508 B9R1.118 NC1(CO)CCNCC1 P19134 [0,1,0,1,0,0|1,1,0]=4 509 B9R1.118 NC1(CO)CCOCC1 30407 [0,1,0,1,0,0|1,1,0]=4 510 B9R1.118 NC1(CO)CCSCC1 AC1096 [0,1,0,1,0,0|1,1,0]=4 511 B9R1.118 NCC1(F)CCCCC1 85745 [0,1,0,1,0,0|1,0,0]=3 512 B9R1.118 NCC1(F)CCOCC1 38680 [0,1,0,1,0,0|2,0,0]=4 513 B9R1.118 NCC1(O)CCOCC1 27391 [0,1,0,1,0,0|2,0,0]=4 514 B9R1.118 O=NC1(Cl)CCCCC1 F15290 [0,1,0,1,0,0|1,1,0]=4 515 B9R1.118 OC1(CF)CCNCC1 38477 [0,1,0,1,0,0|2,0,0]=4 516 B9R1.118 OCC1(F)CCNCC1 37479 [0,1,0,1,0,0|1,1,0]=4 517 B9R1.118 OCC1(F)CCOCC1 38679 [0,1,0,1,0,0|1,1,0]=4 518 B9R1.118 OCC1(O)CCNCC1 37483 [0,1,0,1,0,0|1,1,0]=4 519 B9R1.118 OCC1(O)CCNCC1 70872 [0,1,0,1,0,0|1,1,0]=4 520 B9R1.118 OC[C@]1(O)CCCNC1 38750 [0,1,0,1,0,0|1,1,0]=4 521 B9R1.6 CC(C)C1CCNCC1 T72018 [0,1,0,1,0,0|2,0,0]=4 522 B9R1.6 CC(C)[C@@H]1CNCCO1 36446 [0,1,0,1,0,0|1,1,0]=4 523 B9R1.6 CC(C)[C@@H]1CNCCO1 C72697 [0,1,0,1,0,0|1,1,0]=4 524 B9R1.6 C[C@H](N)C1CCCCC1 N11990 [0,1,0,1,0,0|1,0,0]=3 525 B9R1.6 C[C@H](N)C1CCOCC1 52485 [0,1,0,1,0,0|2,0,0]=4 526 B9R1.6 C[C@H](N)C1CCOCC1 52508 [0,1,0,1,0,0|2,0,0]=4 527 B9R1.6 C[C@H](N)C1CCOCC1 53162 [0,1,0,1,0,0|2,0,0]=4 528 B9R1.6 C[C@H](O)C1CCNCC1 50851 [0,1,0,1,0,0|1,1,0]=4 529 B9R1.6 C[C@H](O)C1CCOCC1 72533 [0,1,0,1,0,0|1,1,0]=4 530 B9R1.6 C[C@H](O)C1CCOCC1 D96636 [0,1,0,1,0,0|1,1,0]=4 531 B9R1.6 FC(F)C1CCNCC1 38478 [0,1,0,1,0,0|2,0,0]=4 532 B9R1.6 FC(F)[C@H]1CCCNC1 S11388 [0,1,0,1,0,0|2,0,0]=4 533 B9R1.13 CN(C)C[C@H]1CCCN1 C78068 [0,1,0,1,0,0|2,0,0]=4 534 B9R1.13 CN(C)C[C@H]1CCCN1 P10914 [0,1,0,1,0,0|2,0,0]=4 535 B9R1.13 CN(C)C[C@H]1CCCN1 P12523 [0,1,0,1,0,0|2,0,0]=4 536 B9R1.13 CN(C)C[C@H]1CCCN1 P14326 [0,1,0,1,0,0|2,0,0]=4 537 B9R1.13 CN(C)C[C@H]1CCCO1 70867 [0,1,0,1,0,0|1,1,0]=4 538 B9R1.40 CC1(C)COCC[C@@H]1N P14562 [0,1,0,1,0,0|2,0,0]=4 539 B9R1.40 CC1(C)COCC[C@@H]1N P19386 [0,1,0,1,0,0|2,0,0]=4 540 B9R1.40 C[C@H]1CNCCC1(F)F 72941 [0,1,0,1,0,0|2,0,0]=4 541 B9R1.40 N[C@H]1CCCCC1(F)F 77892 [0,1,0,1,0,0|2,0,0]=4 542 B9R1.84 O=C(O)CCC1CCC1 86885 [0,1,0,1,0,0|0,1,1]=4 543 B9R1.86 CCC1CC1CC(=O)O D79896 [0,1,0,1,0,0|0,1,1]=4 544 B9R1.148 CC1(C)CCCNCC1 W15420 [0,1,0,1,0,0|2,0,0]=4 545 B9R1.148 FC1(F)CCCCNC1 73035 [0,1,0,1,0,0|2,0,0]=4 546 B9R1.148 FC1(F)CCCNCC1 37043 [0,1,0,1,0,0|2,0,0]=4 547 B9R2.49 C1CC2CCC1CN2 20492 [0,0,0,2,0,0|1,0,0]=3 548 B9R2.49 C1CC2CCC1CN2 38592 [0,0,0,2,0,0|1,0,0]=3 549 B9R2.49 C1CC2CNC1CN2 30821 [0,0,0,2,0,0|2,0,0]=4 550 B9R2.49 C1C[C@@H]2CN[C@H]1CO2 P14533 [0,0,0,2,0,0|1,1,0]=4 551 B9R2.53 OC1[C@@H]2CNC[C@H]1C2 D97015 [0,0,0,2,0,0|1,1,0]=4 552 B9R2.56 OCC12CNCC1C2 38677 [0,0,0,2,0,0|1,1,0]=4 553 B9R2.56 OCC12COCC1C2 D79110 [0,0,0,2,0,0|1,1,0]=4 554 B9R2.65 OCC1C2COCC12 69809 [0,0,0,2,0,0|1,1,0]=4 555 B9R2.65 OC[C@@H]1[C@@H]2COC[C@@H]21 P14535 [0,0,0,2,0,0|1,1,0]=4 556 B9R2.65 OC[C@@H]1[C@H]2CNC[C@H]21 37491 [0,0,0,2,0,0|1,1,0]=4 557 B9R2.65 OC[C@H]1[C@@H]2COC[C@H]12 37929 [0,0,0,2,0,0|1,1,0]=4 558 B9R2.68 C1CC2CCC(C1)N2 P12684 [0,0,0,2,0,0|1,0,0]=3 559 B9R2.68 C1CC2CCC(C2)N1 N13361 [0,0,0,2,0,0|1,0,0]=3 560 B9R2.68 C1CC2CNCC1C2 F53590 [0,0,0,2,0,0|2,0,0]=4 561 B9R2.68 C1CC2CNCC1O2 64984 [0,0,0,2,0,0|1,1,0]=4 562 B9R2.68 C1CC2COCC1N2 P12236 [0,0,0,2,0,0|2,0,0]=4 563 B9R2.68 C1CN2CCC(C2)N1 38913 [0,0,0,2,0,0|2,0,0]=4 564 B9R2.174 C1CCC2(CC2)NC1 82073 [0,0,0,2,0,0|1,0,0]=3 565 B9R2.174 C1CNC2(CC2)CN1 38355 [0,0,0,2,0,0|2,0,0]=4 566 B9R2.174 C1CNC2(CC2)CN1 82062 [0,0,0,2,0,0|2,0,0]=4 567 B9R2.174 C1CNCC2(C1)CC2 85765 [0,0,0,2,0,0|2,0,0]=4 568 B9R2.174 C1COC2(CC2)CN1 80461 [0,0,0,2,0,0|1,1,0]=4 569 B9R2.6 CC12CCCCC1O2 T71914 [0,0,0,2,0,0|0,1,0]=3 570 B9R2.6 CC12CCNCC1C2 P18749 [0,0,0,2,0,0|2,0,0]=4 571 B9R2.6 NC12CCCCC1C2 P18959 [0,0,0,2,0,0|1,0,0]=3 572 B9R2.39 CN1C[C@@H]2C[C@H]1CN2 33334 [0,0,0,2,0,0|2,0,0]=4 573 B9R2.39 CN1C[C@@H]2C[C@H]1CN2 38366 [0,0,0,2,0,0|2,0,0]=4 574 B9R2.39 CN1C[C@@H]2C[C@H]1CN2 P13880 [0,0,0,2,0,0|2,0,0]=4 575 B9R2.39 FC1CC2CNC1C2 P20401 [0,0,0,2,0,0|2,0,0]=4 576 B9R2.39 N[C@H]1C[C@@H]2CC[C@H]1C2 F16498 [0,0,0,2,0,0|1,0,0]=3 577 B9R2.39 OC1CC2CC1CN2 P15330 [0,0,0,2,0,0|1,1,0]=4 578 B9R2.39 OC1CC2CNC1C2 P20346 [0,0,0,2,0,0|1,1,0]=4 579 B9R2.39 O[C@H]1C[C@H]2CC[C@@H]1C2 P19938 [0,0,0,2,0,0|0,1,0]=3 580 B9R2.109 O=C1CCCC2CC12 P10813 [0,0,0,2,0,0|0,1,1]=4 581 B9R2.2 C1CN[C@H](C2CC2)C1 85767 [0,0,0,2,0,0|1,0,0]=3 582 B9R2.2 C1C[C@H](C2CC2)CN1 33378 [0,0,0,2,0,0|2,0,0]=4 583 B9R2.3 C1CC2CNCC2O1 81212 [0,0,0,2,0,0|1,1,0]=4 584 B9R2.3 C1C[C@H]2CNC[C@@H]2C1 P20905 [0,0,0,2,0,0|1,0,0]=3 585 B9R2.3 C1NCC2CNCC12 27252 [0,0,0,2,0,0|2,0,0]=4 586 B9R2.3 C1NCC2COCC12 37833 [0,0,0,2,0,0|1,1,0]=4 587 B9R2.3 C1NCC2COCC12 84715 [0,0,0,2,0,0|1,1,0]=4 588 B9R2.3 C1NC[C@@H]2COC[C@H]12 FD6066 [0,0,0,2,0,0|1,1,0]=4 589 B9R2.3 C1NC[C@H]2COC[C@H]12 P20901 [0,0,0,2,0,0|1,1,0]=4 590 B9R2.173 C1CC2(C1)CCNC2 39200 [0,0,0,2,0,0|2,0,0]=4 591 B9R2.173 C1CC2(C1)CCNC2 F11035 [0,0,0,2,0,0|2,0,0]=4 592 B9R2.173 C1CC2(CCO2)CN1 39215 [0,0,0,2,0,0|1,1,0]=4 593 B9R2.173 C1CCC2(C1)CNC2 33446 [0,0,0,2,0,0|2,0,0]=4 594 B9R2.173 C1CCC2(C1)CNC2 39199 [0,0,0,2,0,0|2,0,0]=4 595 B9R2.173 C1CNC2(C1)CCC2 39212 [0,0,0,2,0,0|1,0,0]=3 596 B9R2.173 C1CNC2(C1)COC2 32856 [0,0,0,2,0,0|2,0,0]=4 597 B9R2.173 C1CNC2(C1)COC2 39216 [0,0,0,2,0,0|2,0,0]=4 598 B9R2.173 C1COC2(C1)CNC2 W13909 [0,0,0,2,0,0|1,1,0]=4 599 B9R2.173 C1C[C@@]2(CCO2)CN1 32848 [0,0,0,2,0,0|1,1,0]=4 600 B9R2.140 O[C@H]1CCC12COC2 84055 [0,0,0,2,0,0|1,1,0]=4 601 B9R2.5 F[C@H]1CNCC12CC2 P18289 [0,0,0,2,0,0|2,0,0]=4 602 B9R2.5 O=C1CCCC12CC2 F51719 [0,0,0,2,0,0|0,1,1]=4