0 B5R0.2 BrCCCCBr 3870 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.2 C#CCCCC 13057 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.2 C#CCCCCl 34956 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.2 C#CCCCO 2025 [0,0,0,0,0,0|1,0,3]=4 4 B5R0.2 C=COCCCl 17316 [0,0,0,0,0,0|4,0,0]=4 5 B5R0.2 CCCC#CO 13063 [0,0,0,0,0,0|1,0,3]=4 6 B5R0.2 CCCCCI 3960 [0,0,0,0,0,0|2,0,1]=3 7 B5R0.2 CCCNCC 10270 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.2 CCOCCBr 12476 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.2 CCOCCCl 1932 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.2 CNCCCN 26279 [0,0,0,0,0,0|2,0,1]=3 11 B5R0.2 CNCCCO 30456 [0,0,0,0,0,0|1,0,2]=3 12 B5R0.2 CNCCNC 31976 [0,0,0,0,0,0|3,0,0]=3 13 B5R0.2 COCCC#N 24839 [0,0,0,0,0,0|1,1,1]=3 14 B5R0.2 COCCC=O 24309 [0,0,0,0,0,0|0,1,0]=1 15 B5R0.2 COCCCBr 11240 [0,0,0,0,0,0|1,1,1]=3 16 B5R0.2 COCCCCl 18632 [0,0,0,0,0,0|1,1,1]=3 17 B5R0.2 COCCCN 16804 [0,0,0,0,0,0|1,1,1]=3 18 B5R0.2 COCCCO 1936 [0,0,0,0,0,0|0,1,2]=3 19 B5R0.2 COCCOC 18652 [0,0,0,0,0,0|2,1,0]=3 20 B5R0.2 ClCCCCBr 36136 [0,0,0,0,0,0|3,0,1]=4 21 B5R0.2 ICCCCI 3842 [0,0,0,0,0,0|3,0,1]=4 22 B5R0.2 N#CCCC#N 19068 [0,0,0,0,0,0|3,0,1]=4 23 B5R0.2 N#CCCCBr 28726 [0,0,0,0,0,0|3,0,1]=4 24 B5R0.2 N#CCCCCl 26537 [0,0,0,0,0,0|3,0,1]=4 25 B5R0.2 NCCCCN 25424 [0,0,0,0,0,0|3,0,1]=4 26 B5R0.2 OCCCCCl 17292 [0,0,0,0,0,0|2,0,2]=4 27 B5R0.2 OCCCCCl 23235 [0,0,0,0,0,0|2,0,2]=4 28 B5R0.2 O\C=C\CCO 35113 [0,0,0,0,0,0|2,0,2]=4 29 B4R0.2 C#CCCO 13071 [1,0,0,0,0,0|1,0,2]=4 30 B4R0.2 C#CCOC 35042 [1,0,0,0,0,0|0,1,2]=4 31 B4R0.2 C#COCC 12592 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.2 C=CCCN 10268 [1,0,0,0,0,0|2,0,0]=3 33 B4R0.2 C=CCCN 36002 [1,0,0,0,0,0|2,0,0]=3 34 B4R0.2 C=CCCO 18909 [1,0,0,0,0,0|1,1,0]=3 35 B4R0.2 C=CC[Pd]Cl 16020 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.2 C=COCC 18645 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.2 CC#CCO 13061 [1,0,0,0,0,0|1,0,2]=4 38 B4R0.2 CCCCBr 3752 [1,0,0,0,0,0|1,0,1]=3 39 B4R0.2 CCCCI 3939 [1,0,0,0,0,0|1,0,1]=3 40 B4R0.2 CCN=C=O 18636 [1,0,0,0,0,0|1,0,1]=3 41 B4R0.2 CCNCC 14036 [1,0,0,0,0,0|2,0,1]=4 42 B4R0.2 CCNCC 17237 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.2 CCOCCl 18683 [1,0,0,0,0,0|2,0,1]=4 44 B4R0.2 CC[B+]CC 26091 [1,0,0,0,0,0|2,0,1]=4 45 B4R0.2 CNCC#N 35842 [1,0,0,0,0,0|2,0,1]=4 46 B4R0.2 CNCCCl 35179 [1,0,0,0,0,0|2,0,0]=3 47 B4R0.2 CNCCN 4020 [1,0,0,0,0,0|2,0,0]=3 48 B4R0.2 COCC#N 28756 [1,0,0,0,0,0|1,1,1]=4 49 B4R0.2 COCCBr 2138 [1,0,0,0,0,0|1,1,0]=3 50 B4R0.2 COCCCl 1911 [1,0,0,0,0,0|1,1,0]=3 51 B4R0.2 COCCO 35138 [1,0,0,0,0,0|0,1,1]=3 52 B4R0.2 CSCCCl 35891 [1,0,0,0,0,0|1,0,0]=2 53 B4R0.2 CSCCN 19131 [1,0,0,0,0,0|1,0,0]=2 54 B4R0.2 CSCCO 10846 [1,0,0,0,0,0|0,0,1]=2 55 B4R0.2 C\C=C\CC 19602 [1,0,0,0,0,0|1,0,1]=3 56 B4R0.2 C\C=C\CO 21075 [1,0,0,0,0,0|1,0,2]=4 57 B4R0.2 ICCCI 3858 [1,0,0,0,0,0|2,0,1]=4 58 B4R0.2 N#CCC=O 18435 [1,0,0,0,0,0|1,0,1]=3 59 B4R0.2 N#CCCBr 25994 [1,0,0,0,0,0|2,0,1]=4 60 B4R0.2 N#CCCN 19134 [1,0,0,0,0,0|2,0,1]=4 61 B4R0.2 N#CCCO 22156 [1,0,0,0,0,0|1,1,1]=4 62 B4R0.2 NCCCBr 18801 [1,0,0,0,0,0|2,0,1]=4 63 B4R0.2 NCCCN 10839 [1,0,0,0,0,0|2,0,1]=4 64 B4R0.2 NNCCO 45109 [1,0,0,0,0,0|2,0,1]=4 65 B6R0.1 CCC(C)CCO 35939 [0,1,0,0,0,0|1,0,2]=4 66 B6R0.1 CCOC(=O)C=O 27307 [0,1,0,0,0,0|2,0,1]=4 67 B6R0.1 CC\C=C(/C)C=O 36081 [0,1,0,0,0,0|1,0,2]=4 68 B6R0.1 COC(=O)NC=O 23790 [0,1,0,0,0,0|1,1,1]=4 69 B6R0.1 COC(C)CCO 35942 [0,1,0,0,0,0|0,1,2]=4 70 B6R0.4 C#CCCC(=O)O 32190 [0,1,0,0,0,0|1,0,1]=3 71 B6R0.4 C=C(C)CNCC 10272 [0,1,0,0,0,0|3,0,0]=4 72 B6R0.4 C=CCCC(=O)O 20009 [0,1,0,0,0,0|1,0,1]=3 73 B6R0.4 C=CCOC(=O)Cl 20427 [0,1,0,0,0,0|2,0,1]=4 74 B6R0.4 CC(=O)CCCCl 17207 [0,1,0,0,0,0|2,0,0]=3 75 B6R0.4 CC(=O)NCCN 19141 [0,1,0,0,0,0|3,0,0]=4 76 B6R0.4 CC(=O)OCCBr 19081 [0,1,0,0,0,0|3,0,0]=4 77 B6R0.4 CC(Br)CCCBr 12546 [0,1,0,0,0,0|2,0,1]=4 78 B6R0.4 CCCCB(O)O 1765 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.4 CCCCC(=O)Cl 21358 [0,1,0,0,0,0|1,0,0]=2 80 B6R0.4 CCCCC(=O)[O-] 27064 [0,1,0,0,0,0|1,0,0]=2 81 B6R0.4 CCCC[C@@H](C)N 6753 [0,1,0,0,0,0|2,0,1]=4 82 B6R0.4 CCCC[C@@H](C)O 6730 [0,1,0,0,0,0|1,0,2]=4 83 B6R0.4 CCCC[C@H](C)N 6750 [0,1,0,0,0,0|2,0,1]=4 84 B6R0.4 CCCC[C@H](C)O 6732 [0,1,0,0,0,0|1,0,2]=4 85 B6R0.4 CCNCC(=O)O 23122 [0,1,0,0,0,0|2,0,0]=3 86 B6R0.4 CC\C=C\C(C)=O 32068 [0,1,0,0,0,0|1,0,2]=4 87 B6R0.4 CN(C)CCCCl 20698 [0,1,0,0,0,0|2,0,1]=4 88 B6R0.4 CNCCC(C)C 16229 [0,1,0,0,0,0|2,0,1]=4 89 B6R0.4 COCCC(O)Br 10478 [0,1,0,0,0,0|0,1,2]=4 90 B6R0.4 CO\C=C\C(C)=O 28206 [0,1,0,0,0,0|0,1,2]=4 91 B6R0.4 O=C(Cl)CCCCl 32347 [0,1,0,0,0,0|2,0,0]=3 92 B6R0.4 O=C(O)CCCBr 3754 [0,1,0,0,0,0|2,0,0]=3 93 B6R0.4 O=C(O)CCCS 36247 [0,1,0,0,0,0|2,0,0]=3 94 B6R0.6 BrCCCCCBr 3909 [0,1,0,0,0,0|2,0,1]=4 95 B6R0.6 C#CCCCCC 13058 [0,1,0,0,0,0|2,0,1]=4 96 B6R0.6 C#CCCCCO 13078 [0,1,0,0,0,0|2,0,1]=4 97 B6R0.6 C=COCCON 44715 [0,1,0,0,0,0|2,1,0]=4 98 B6R0.6 CC#CCCCO 13089 [0,1,0,0,0,0|1,0,2]=4 99 B6R0.6 CCCCCC=O 3077 [0,1,0,0,0,0|1,0,0]=2 100 B6R0.6 CCCCCCBr 3776 [0,1,0,0,0,0|2,0,1]=4 101 B6R0.6 CCCCCCI 3945 [0,1,0,0,0,0|2,0,1]=4 102 B6R0.6 CCCCNCC 10254 [0,1,0,0,0,0|2,0,1]=4 103 B6R0.6 CCCCOCC 12525 [0,1,0,0,0,0|1,1,1]=4 104 B6R0.6 CCCOCCCl 14348 [0,1,0,0,0,0|2,0,1]=4 105 B6R0.6 CCC\C=C\CO 18917 [0,1,0,0,0,0|1,0,2]=4 106 B6R0.6 CCOCCC#N 24829 [0,1,0,0,0,0|1,1,1]=4 107 B6R0.6 CCOCCCO 1937 [0,1,0,0,0,0|0,1,2]=4 108 B6R0.6 COCCCCCl 1935 [0,1,0,0,0,0|1,1,1]=4 109 B6R0.6 COCCCCO 1938 [0,1,0,0,0,0|0,1,2]=4 110 B6R0.6 COCCOCCl 10093 [0,1,0,0,0,0|1,1,1]=4 111 B6R0.6 ClCCCCCBr 15271 [0,1,0,0,0,0|2,0,1]=4 112 B6R0.6 ICCCCCI 3853 [0,1,0,0,0,0|2,0,1]=4 113 B6R0.6 N#CCCCCBr 26949 [0,1,0,0,0,0|2,0,1]=4 114 B6R0.6 N#CCCCCCl 25473 [0,1,0,0,0,0|2,0,1]=4 115 B6R0.6 O=CCCCCCl 27418 [0,1,0,0,0,0|1,0,0]=2 116 B6R0.6 OCCCCCBr 22989 [0,1,0,0,0,0|1,0,2]=4 117 B6R1.1 C1=COCCC1 9508 [0,0,0,1,0,0|1,0,2]=4 118 B6R1.1 C1CCNCC1 21964 [0,0,0,1,0,0|2,0,1]=4 119 B6R1.1 C1CCNCC1 7701 [0,0,0,1,0,0|2,0,1]=4 120 B6R1.1 C1CCOCC1 9509 [0,0,0,1,0,0|1,0,2]=4 121 B6R1.1 C1CCSCC1 10562 [0,0,0,1,0,0|1,0,1]=3 122 B6R1.1 C1CNCCN1 19047 [0,0,0,1,0,0|3,0,0]=4 123 B6R1.1 C1CNCCN1 24459 [0,0,0,1,0,0|3,0,0]=4 124 B6R1.1 C1COCCN1 15002 [0,0,0,1,0,0|2,1,0]=4 125 B6R1.1 C1COCCN1 18231 [0,0,0,1,0,0|2,1,0]=4 126 B6R1.1 C1CSCCN1 15746 [0,0,0,1,0,0|2,0,0]=3 127 B6R1.1 C1SCSCS1 36144 [0,0,0,1,0,0|1,1,1]=4 128 B6R1.2 BrC1=CCCC1 29715 [0,0,0,1,0,0|2,0,1]=4 129 B6R1.2 BrC1CCOC1 26260 [0,0,0,1,0,0|1,1,1]=4 130 B6R1.2 CC1=NCCC1 9412 [0,0,0,1,0,0|2,0,1]=4 131 B6R1.2 CC1CCCN1 11112 [0,0,0,1,0,0|2,0,1]=4 132 B6R1.2 CC1CCCN1 9410 [0,0,0,1,0,0|2,0,1]=4 133 B6R1.2 CC1CCCO1 10841 [0,0,0,1,0,0|1,0,2]=4 134 B6R1.2 CC1CCCS1 12832 [0,0,0,1,0,0|1,1,1]=4 135 B6R1.2 CC1CCNC1 19859 [0,0,0,1,0,0|2,0,1]=4 136 B6R1.2 CN1CCCC1 11143 [0,0,0,1,0,0|2,0,1]=4 137 B6R1.2 C[C@@H]1CCCN1 11117 [0,0,0,1,0,0|2,0,1]=4 138 B6R1.2 C[C@@H]1CCCN1 15593 [0,0,0,1,0,0|2,0,1]=4 139 B6R1.2 C[C@H]1CCCN1 11115 [0,0,0,1,0,0|2,0,1]=4 140 B6R1.2 C[C@H]1CCCN1 15594 [0,0,0,1,0,0|2,0,1]=4 141 B6R1.2 F[C@H]1CCNC1 35776 [0,0,0,1,0,0|2,0,1]=4 142 B6R1.2 NC1=NCCC1 32058 [0,0,0,1,0,0|3,0,0]=4 143 B6R1.2 NC1CCNC1 20096 [0,0,0,1,0,0|2,0,1]=4 144 B6R1.2 NC1CCNC1 30371 [0,0,0,1,0,0|2,0,1]=4 145 B6R1.2 NC1CCNC1 9196 [0,0,0,1,0,0|2,0,1]=4 146 B6R1.2 NC1CCOC1 20203 [0,0,0,1,0,0|1,1,1]=4 147 B6R1.2 NC1CCOC1 24733 [0,0,0,1,0,0|1,1,1]=4 148 B6R1.2 NN1CCCC1 4032 [0,0,0,1,0,0|3,0,0]=4 149 B6R1.2 NN1CCCC1 9801 [0,0,0,1,0,0|3,0,0]=4 150 B6R1.2 N[C@@H]1CCNC1 5728 [0,0,0,1,0,0|2,0,1]=4 151 B6R1.2 N[C@@H]1CCNC1 5730 [0,0,0,1,0,0|2,0,1]=4 152 B6R1.2 N[C@@H]1CCOC1 12612 [0,0,0,1,0,0|1,1,1]=4 153 B6R1.2 N[C@@H]1CCOC1 15496 [0,0,0,1,0,0|1,1,1]=4 154 B6R1.2 N[C@H]1CCNC1 11156 [0,0,0,1,0,0|2,0,1]=4 155 B6R1.2 N[C@H]1CCNC1 5729 [0,0,0,1,0,0|2,0,1]=4 156 B6R1.2 N[C@H]1CCOC1 15126 [0,0,0,1,0,0|1,1,1]=4 157 B6R1.2 O=C1C=CCC1 9803 [0,0,0,1,0,0|1,0,1]=3 158 B6R1.2 O=C1C=CCN1 23871 [0,0,0,1,0,0|2,0,1]=4 159 B6R1.2 O=C1C=CSN1 20292 [0,0,0,1,0,0|1,0,2]=4 160 B6R1.2 O=C1CC=CC1 12654 [0,0,0,1,0,0|1,0,1]=3 161 B6R1.2 O=C1CC=NN1 23623 [0,0,0,1,0,0|2,0,1]=4 162 B6R1.2 O=C1CCCC1 30304 [0,0,0,1,0,0|1,0,0]=2 163 B6R1.2 O=C1CCCN1 19110 [0,0,0,1,0,0|2,0,0]=3 164 B6R1.2 O=C1CCNC1 21931 [0,0,0,1,0,0|1,0,0]=2 165 B6R1.2 O=C1CCOC1 15127 [0,0,0,1,0,0|0,1,0]=2 166 B6R1.2 O=C1CCSC1 5575 [0,0,0,1,0,0|0,0,0]=1 167 B6R1.2 O=C1CNCN1 23395 [0,0,0,1,0,0|2,0,0]=3 168 B6R1.2 O=C1NCCO1 8624 [0,0,0,1,0,0|3,0,0]=4 169 B6R1.2 O=C1NCCS1 14582 [0,0,0,1,0,0|3,0,0]=4 170 B6R1.2 O=S1CCCC1 12544 [0,0,0,1,0,0|2,0,0]=3 171 B6R1.2 OC1=NNCC1 44776 [0,0,0,1,0,0|2,0,1]=4 172 B6R1.2 OC1CCCC1 20387 [0,0,0,1,0,0|1,0,2]=4 173 B6R1.2 OC1CCNC1 11118 [0,0,0,1,0,0|1,0,2]=4 174 B6R1.2 OC1CCNC1 17435 [0,0,0,1,0,0|1,0,2]=4 175 B6R1.2 O[C@@H]1CCNC1 7469 [0,0,0,1,0,0|1,0,2]=4 176 B6R1.2 O[C@@H]1CCOC1 11341 [0,0,0,1,0,0|0,1,2]=4 177 B6R1.2 O[C@@H]1CCOC1 7071 [0,0,0,1,0,0|0,1,2]=4 178 B6R1.2 O[C@H]1CCNC1 14064 [0,0,0,1,0,0|1,0,2]=4 179 B6R1.2 O[C@H]1CCNC1 15695 [0,0,0,1,0,0|1,0,2]=4 180 B6R1.2 O[C@H]1CCNC1 8981 [0,0,0,1,0,0|1,0,2]=4 181 B6R1.2 O[C@H]1CCOC1 16209 [0,0,0,1,0,0|0,1,2]=4 182 B6R1.2 S=C1CCCN1 20272 [0,0,0,1,0,0|2,1,0]=4 183 B6R1.3 COC[C@@H]1CO1 5856 [0,0,0,1,0,0|0,1,2]=4 184 B6R1.3 COC[C@H]1CO1 5851 [0,0,0,1,0,0|0,1,2]=4 185 B6R1.3 N#CCC1CC1 28859 [0,0,0,1,0,0|2,0,1]=4 186 B6R1.3 OCCC1CC1 28819 [0,0,0,1,0,0|1,0,2]=4 187 B6R1.6 BrCC1CCC1 23272 [0,0,0,1,0,0|2,0,1]=4 188 B6R1.6 N#CC1CCC1 25445 [0,0,0,1,0,0|2,0,1]=4 189 B6R1.6 N#CC1CNC1 20560 [0,0,0,1,0,0|2,0,1]=4 190 B6R1.6 NCC1CCC1 21304 [0,0,0,1,0,0|2,0,1]=4 191 B6R1.6 NCC1COC1 23208 [0,0,0,1,0,0|1,1,1]=4 192 B6R1.6 O=CC1CCC1 23840 [0,0,0,1,0,0|1,0,0]=2 193 B6R1.6 OCC1CCC1 23465 [0,0,0,1,0,0|1,0,2]=4 194 B6R1.6 OCC1CNC1 19094 [0,0,0,1,0,0|1,0,2]=4 195 B6R1.6 OCC1COC1 29376 [0,0,0,1,0,0|0,1,2]=4 196 B3R0.1 C=CC=O 23303 [2,0,0,0,0,0|0,0,2]=4 197 B3R0.1 C=CCCl 35025 [2,0,0,0,0,0|1,0,1]=4 198 B3R0.1 C=CCI 12655 [2,0,0,0,0,0|1,0,1]=4 199 B3R0.1 C=CCN 19133 [2,0,0,0,0,0|1,0,1]=4 200 B3R0.1 CCCI 3977 [2,0,0,0,0,0|1,0,0]=3 201 B3R0.1 CCC[S-] 35319 [2,0,0,0,0,0|0,1,0]=3 202 B3R0.1 CCNC 10275 [2,0,0,0,0,0|1,0,0]=3 203 B3R0.1 CCNN 16833 [2,0,0,0,0,0|2,0,0]=4 204 B3R0.1 CCON 35706 [2,0,0,0,0,0|1,1,0]=4 205 B3R0.1 CC[Mg]Br 23799 [2,0,0,0,0,0|2,0,0]=4 206 B3R0.1 CNC=O 35283 [2,0,0,0,0,0|1,0,0]=3 207 B3R0.1 CNOC 25934 [2,0,0,0,0,0|1,1,0]=4 208 B3R0.1 COCBr 23167 [2,0,0,0,0,0|1,1,0]=4 209 B3R0.1 CSSC 9665 [2,0,0,0,0,0|1,0,0]=3 210 B3R0.1 NCCBr 32344 [2,0,0,0,0,0|2,0,0]=4 211 B3R0.1 NCCF 19132 [2,0,0,0,0,0|2,0,0]=4 212 B3R0.1 NCCO 24767 [2,0,0,0,0,0|1,0,1]=4 213 B3R0.1 NNC=O 32333 [2,0,0,0,0,0|2,0,0]=4 214 B3R0.1 SCCS 12844 [2,0,0,0,0,0|0,1,0]=3 215 B5R0.1 C#CCC(C)O 26123 [1,1,0,0,0,0|1,0,1]=4 216 B5R0.1 CC#CC(=O)O 16226 [1,1,0,0,0,0|0,0,2]=4 217 B5R0.1 CC(=O)NCO 11062 [1,1,0,0,0,0|1,1,0]=4 218 B5R0.1 CC(Br)CCBr 3866 [1,1,0,0,0,0|1,0,1]=4 219 B5R0.1 CC(C)=CC=O 3075 [1,1,0,0,0,0|0,0,2]=4 220 B5R0.1 CC(C)CCI 3950 [1,1,0,0,0,0|1,0,1]=4 221 B5R0.1 CC(C)CNN 18739 [1,1,0,0,0,0|2,0,0]=4 222 B5R0.1 CC(N)CCO 29198 [1,1,0,0,0,0|0,0,2]=4 223 B5R0.1 CCCB(O)O 6019 [1,1,0,0,0,0|1,0,1]=4 224 B5R0.1 CCCC(=N)N 16315 [1,1,0,0,0,0|1,0,0]=3 225 B5R0.1 CCCC(=O)Cl 13241 [1,1,0,0,0,0|0,0,0]=2 226 B5R0.1 CCCC(C)N 26317 [1,1,0,0,0,0|1,0,1]=4 227 B5R0.1 CCC[C@@H](C)O 6721 [1,1,0,0,0,0|0,0,2]=4 228 B5R0.1 CCC[C@H](C)O 6719 [1,1,0,0,0,0|0,0,2]=4 229 B5R0.1 CCOC(=S)[S-] 36079 [1,1,0,0,0,0|1,1,0]=4 230 B5R0.1 CCOC(C)=N 2020 [1,1,0,0,0,0|2,0,0]=4 231 B5R0.1 CCSC(C)=S 12459 [1,1,0,0,0,0|1,1,0]=4 232 B5R0.1 CN(C)CC=O 26115 [1,1,0,0,0,0|1,0,0]=3 233 B5R0.1 CN(C)CCS 35662 [1,1,0,0,0,0|1,1,0]=4 234 B5R0.1 CNCC(=O)O 10995 [1,1,0,0,0,0|1,0,0]=3 235 B5R0.1 COCC(C)O 1904 [1,1,0,0,0,0|0,1,1]=4 236 B5R0.1 COC[C@@H](C)O 6714 [1,1,0,0,0,0|0,1,1]=4 237 B5R0.1 COC[C@H](C)O 6715 [1,1,0,0,0,0|0,1,1]=4 238 B5R0.1 C[C@@H](O)CCO 6724 [1,1,0,0,0,0|0,0,2]=4 239 B5R0.1 C[C@H](O)CCO 6722 [1,1,0,0,0,0|0,0,2]=4 240 B5R0.1 N#CCC(=O)O 20139 [1,1,0,0,0,0|1,0,1]=4 241 B5R0.1 NCCC(=O)O 10996 [1,1,0,0,0,0|1,0,0]=3 242 B5R0.1 NCCC(N)=O 18936 [1,1,0,0,0,0|1,0,0]=3 243 B5R0.1 O=C(Cl)CCBr 31904 [1,1,0,0,0,0|1,0,0]=3 244 B5R0.1 O=C(Cl)CCCl 13691 [1,1,0,0,0,0|1,0,0]=3 245 B5R0.1 O=C(O)CCCl 13689 [1,1,0,0,0,0|1,0,0]=3 246 B5R0.1 O=C(O)CCO 12598 [1,1,0,0,0,0|0,1,0]=3 247 B5R0.1 O=C(O)CCS 36422 [1,1,0,0,0,0|0,0,0]=2 248 B5R0.1 O=[N+]([O-])CCO 14208 [1,1,0,0,0,0|1,1,0]=4 249 B5R0.3 C#CC(O)CC 26391 [1,1,0,0,0,0|1,0,1]=4 250 B5R0.3 C=C[C@H](O)CO 19971 [1,1,0,0,0,0|1,1,0]=4 251 B5R0.3 CCC(N)CO 14779 [1,1,0,0,0,0|0,0,2]=4 252 B5R0.3 CC[C@@H](O)CO 14093 [1,1,0,0,0,0|0,0,2]=4 253 B5R0.3 CC[C@H](C)C#N 32183 [1,1,0,0,0,0|1,0,1]=4 254 B5R0.3 CC[C@H](C)CN 16256 [1,1,0,0,0,0|1,0,1]=4 255 B5R0.3 CC[C@H](O)CO 14096 [1,1,0,0,0,0|0,0,2]=4 256 B5R0.3 CO[C@@H](C)CN 17733 [1,1,0,0,0,0|1,1,0]=4 257 B5R0.3 CO[C@@H](C)CN 17747 [1,1,0,0,0,0|1,1,0]=4 258 B5R0.3 CO[C@@H](C)CO 26646 [1,1,0,0,0,0|0,1,1]=4 259 B5R0.3 CO[C@H](C)CN 17734 [1,1,0,0,0,0|1,1,0]=4 260 B5R0.3 CO[C@H](C)CN 17748 [1,1,0,0,0,0|1,1,0]=4 261 B5R0.3 O=CC(Cl)C=O 27131 [1,1,0,0,0,0|0,1,1]=4 262 B5R0.3 O=CC(O)CO 13962 [1,1,0,0,0,0|0,1,0]=3 263 B5R0.3 O=C[C@@H](O)CO 6339 [1,1,0,0,0,0|0,1,0]=3 264 B5R0.3 O=C[C@@H](O)CO 6340 [1,1,0,0,0,0|0,1,0]=3 265 B5R0.3 O=C[C@H](O)CO 6338 [1,1,0,0,0,0|0,1,0]=3 266 B7R0.2 C=CC(C)CC(=O)O 21406 [0,2,0,0,0,0|1,0,1]=4 267 B7R0.2 CCC(=O)CC(C)=O 24813 [0,2,0,0,0,0|1,0,1]=4 268 B7R0.2 CCC(C)CC(=O)O 11272 [0,2,0,0,0,0|1,0,0]=3 269 B7R0.2 CCC(N)CC(=O)O 13448 [0,2,0,0,0,0|1,0,0]=3 270 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,2,0,0,0,0|1,0,0]=3 271 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,2,0,0,0,0|1,0,0]=3 272 B7R0.2 COC(=O)CC(C)=O 24182 [0,2,0,0,0,0|0,1,1]=4 273 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [0,2,0,0,0,0|2,0,0]=4 274 B7R0.2 NC[C@H](O)CC(=O)O 5722 [0,2,0,0,0,0|2,0,0]=4 275 B7R0.2 N[C@H](CO)CC(=O)O 30050 [0,2,0,0,0,0|2,0,0]=4 276 B7R0.2 N[C@H](CO)CC(=O)O 30146 [0,2,0,0,0,0|2,0,0]=4 277 B7R0.3 COC(=O)CCC#N 12831 [0,2,0,0,0,0|2,0,0]=4 278 B7R0.3 COC(=O)CCC=O 29717 [0,2,0,0,0,0|0,1,0]=3 279 B7R0.3 CSCC[C@@H](N)CO 12299 [0,2,0,0,0,0|0,0,2]=4 280 B7R0.3 CSCC[C@H](N)CO 25150 [0,2,0,0,0,0|0,0,2]=4 281 B7R0.5 C#CC[C@@H](N)C(=O)O 27328 [0,2,0,0,0,0|1,0,1]=4 282 B7R0.5 C#CC[C@@H](N)C(=O)O 29746 [0,2,0,0,0,0|1,0,1]=4 283 B7R0.5 C#CC[C@H](N)C(=O)O 29745 [0,2,0,0,0,0|1,0,1]=4 284 B7R0.5 C#CC[C@H](N)C(=O)O 30431 [0,2,0,0,0,0|1,0,1]=4 285 B7R0.5 C=CC[C@@H](N)C(=O)O 29739 [0,2,0,0,0,0|1,0,1]=4 286 B7R0.5 C=CC[C@H](N)C(=O)O 29738 [0,2,0,0,0,0|1,0,1]=4 287 B7R0.5 CCCC(C)C(=O)Cl 21794 [0,2,0,0,0,0|1,0,0]=3 288 B7R0.5 CCCC(C)C(=O)O 2465 [0,2,0,0,0,0|1,0,0]=3 289 B7R0.5 CCC[C@H](C)C(=O)O 5642 [0,2,0,0,0,0|1,0,0]=3 290 B7R0.5 CCC[C@H](N)C(=O)O 5727 [0,2,0,0,0,0|1,0,0]=3 291 B7R0.5 NC(CCO)C(=O)O 13833 [0,2,0,0,0,0|2,0,0]=4 292 B7R0.5 NC(CCS)C(=O)O 19432 [0,2,0,0,0,0|2,0,0]=4 293 B7R0.5 NCCC(N)C(=O)O 13824 [0,2,0,0,0,0|2,0,0]=4 294 B7R0.5 NCCC(N)C(=O)O 14752 [0,2,0,0,0,0|2,0,0]=4 295 B7R0.5 NCCC(O)C(=O)O 23215 [0,2,0,0,0,0|2,0,0]=4 296 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [0,2,0,0,0,0|2,0,0]=4 297 B7R0.5 NCC[C@H](N)C(=O)O 35110 [0,2,0,0,0,0|2,0,0]=4 298 B7R0.5 NCC[C@H](O)C(=O)O 5719 [0,2,0,0,0,0|2,0,0]=4 299 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [0,2,0,0,0,0|2,0,0]=4 300 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [0,2,0,0,0,0|2,0,0]=4 301 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [0,2,0,0,0,0|2,0,0]=4 302 B7R0.5 N[C@H](CCO)C(=O)O 13826 [0,2,0,0,0,0|2,0,0]=4 303 B7R0.5 O=C(Cl)C(Br)CCBr 22805 [0,2,0,0,0,0|2,0,0]=4 304 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [0,2,0,0,0,0|2,0,0]=4 305 B7R0.7 O=CCC(=O)CC=O 24228 [0,2,0,0,0,0|2,0,0]=4 306 B7R0.11 C=CCC(C)(C)C=O 22726 [0,2,0,0,0,0|1,0,1]=4 307 B7R0.4 C#CCCCC(=O)O 35033 [0,2,0,0,0,0|1,0,1]=4 308 B7R0.4 C=CCNCC(=O)O 22903 [0,2,0,0,0,0|1,0,1]=4 309 B7R0.4 CC(=O)CCCCCl 29051 [0,2,0,0,0,0|1,0,0]=3 310 B7R0.4 CCCCCC(=O)Cl 21359 [0,2,0,0,0,0|1,0,0]=3 311 B7R0.4 CCC\C=C\C(C)=O 18920 [0,2,0,0,0,0|1,0,1]=4 312 B7R0.4 COCCOC(=O)Cl 12774 [0,2,0,0,0,0|0,1,0]=3 313 B7R0.4 NCCCCC(=O)O 18964 [0,2,0,0,0,0|1,0,0]=3 314 B7R0.4 NCCCCC(=O)O 31880 [0,2,0,0,0,0|1,0,0]=3 315 B7R0.4 O=C(Cl)CCCCBr 36169 [0,2,0,0,0,0|1,0,0]=3 316 B7R0.4 O=C(Cl)CCCCCl 10919 [0,2,0,0,0,0|1,0,0]=3 317 B7R0.4 O=C(O)CCCCBr 3843 [0,2,0,0,0,0|1,0,0]=3 318 B7R0.6 C=C(C)CCC(C)=O 25282 [0,2,0,0,0,0|1,0,0]=3 319 B7R0.6 CC(=O)CCC(=O)O 11206 [0,2,0,0,0,0|1,0,0]=3 320 B7R0.6 CC(=O)CNC(C)=O 16497 [0,2,0,0,0,0|2,0,0]=4 321 B7R0.6 CC(=O)NCC(=O)O 8849 [0,2,0,0,0,0|2,0,0]=4 322 B7R0.6 CC(=O)OCC(=O)Cl 20920 [0,2,0,0,0,0|2,0,0]=4 323 B7R0.6 CC(C)CCC(=O)Cl 20015 [0,2,0,0,0,0|1,0,0]=3 324 B7R0.6 C[S+](C)CCC(=O)O 35248 [0,2,0,0,0,0|0,0,1]=3 325 B7R0.6 O=C(O)CC[N+](=O)[O-] 27590 [0,2,0,0,0,0|2,0,0]=4 326 B7R0.8 CCCCS(=O)(=O)[O-] 25545 [0,2,0,0,0,0|2,0,0]=4 327 B7R0.8 COCCS(=O)(=O)Cl 18905 [0,2,0,0,0,0|1,1,0]=4 328 B7R0.1 C=CCCCCC=C 36540 [0,2,0,0,0,0|2,0,0]=4 329 B7R0.1 C=CCCCCCBr 26398 [0,2,0,0,0,0|2,0,0]=4 330 B7R0.1 C=CCCCCCCl 25249 [0,2,0,0,0,0|2,0,0]=4 331 B7R0.1 CCCC\C=C\CO 18918 [0,2,0,0,0,0|1,0,1]=4 332 B7R0.1 O=CCCCCC=O 21301 [0,2,0,0,0,0|1,0,0]=3 333 B5R1.1 C1=CCNC1 18771 [1,0,0,1,0,0|1,0,1]=4 334 B5R1.1 C1=CCNC1 29078 [1,0,0,1,0,0|1,0,1]=4 335 B5R1.1 C1=CCOC1 3987 [1,0,0,1,0,0|0,1,1]=4 336 B5R1.1 C1=COCC1 12854 [1,0,0,1,0,0|0,0,2]=4 337 B5R1.1 C1=NCCO1 24989 [1,0,0,1,0,0|1,0,1]=4 338 B5R1.1 C1=NCCO1 8622 [1,0,0,1,0,0|1,0,1]=4 339 B5R1.1 C1CCNC1 19143 [1,0,0,1,0,0|1,0,1]=4 340 B5R1.1 C1CCOC1 12766 [1,0,0,1,0,0|0,0,2]=4 341 B5R1.1 C1CSCN1 35964 [1,0,0,1,0,0|1,0,0]=3 342 B5R1.1 C1CSCN1 36265 [1,0,0,1,0,0|1,0,0]=3 343 B5R1.2 BrC1COC1 35713 [1,0,0,1,0,0|1,1,0]=4 344 B5R1.2 FC1CNC1 10162 [1,0,0,1,0,0|2,0,0]=4 345 B5R1.2 FC1CNC1 24864 [1,0,0,1,0,0|2,0,0]=4 346 B5R1.2 IC1COC1 29373 [1,0,0,1,0,0|1,1,0]=4 347 B5R1.2 NC1CCC1 11047 [1,0,0,1,0,0|1,0,1]=4 348 B5R1.2 NC1CCC1 35736 [1,0,0,1,0,0|1,0,1]=4 349 B5R1.2 NC1COC1 20414 [1,0,0,1,0,0|1,1,0]=4 350 B5R1.2 O=C1CCC1 9021 [1,0,0,1,0,0|0,0,0]=2 351 B5R1.2 O=C1CCO1 2546 [1,0,0,1,0,0|0,1,0]=3 352 B5R1.2 O=C1COC1 15880 [1,0,0,1,0,0|0,1,0]=3 353 B5R1.2 O=C1CSC1 25389 [1,0,0,1,0,0|0,0,0]=2 354 B5R1.2 OC1CCC1 27295 [1,0,0,1,0,0|0,0,2]=4 355 B5R1.2 OC1CNC1 10157 [1,0,0,1,0,0|1,0,1]=4 356 B5R1.2 OC1CNC1 12930 [1,0,0,1,0,0|1,0,1]=4 357 B5R1.2 OC1COC1 17367 [1,0,0,1,0,0|0,1,1]=4 358 B5R1.3 BrCC1CC1 13771 [1,0,0,1,0,0|1,0,1]=4 359 B5R1.3 BrCC1CO1 21362 [1,0,0,1,0,0|1,1,0]=4 360 B5R1.3 C=CC1CO1 23575 [1,0,0,1,0,0|0,1,1]=4 361 B5R1.3 CC[C@@H]1CO1 14098 [1,0,0,1,0,0|0,0,2]=4 362 B5R1.3 CC[C@H]1CO1 14100 [1,0,0,1,0,0|0,0,2]=4 363 B5R1.3 ClCC1CC1 10983 [1,0,0,1,0,0|1,0,1]=4 364 B5R1.3 ClCC1CO1 5779 [1,0,0,1,0,0|1,1,0]=4 365 B5R1.3 ClCC1CO1 5780 [1,0,0,1,0,0|1,1,0]=4 366 B5R1.3 NNC1CC1 45053 [1,0,0,1,0,0|2,0,0]=4 367 B5R1.3 O=CC1CC1 12460 [1,0,0,1,0,0|0,0,0]=2 368 B5R1.3 OCC1CC1 9773 [1,0,0,1,0,0|0,0,2]=4 369 B5R1.3 OCC1CO1 21960 [1,0,0,1,0,0|0,1,1]=4 370 B5R1.3 OC[C@@H]1CO1 5832 [1,0,0,1,0,0|0,1,1]=4 371 B5R1.3 OC[C@H]1CO1 5836 [1,0,0,1,0,0|0,1,1]=4 372 B7R1.1 O=CC1CCCC1 27475 [0,1,0,1,0,0|1,0,0]=3 373 B7R1.1 O=CC1CCCO1 27177 [0,1,0,1,0,0|1,0,0]=3 374 B7R1.2 CC1=CC(=O)CC1 25608 [0,1,0,1,0,0|1,0,0]=3 375 B7R1.2 CC1=CCC(=O)O1 16859 [0,1,0,1,0,0|1,0,1]=4 376 B7R1.2 CC1COC(=O)C1 35360 [0,1,0,1,0,0|2,0,0]=4 377 B7R1.2 CC1COC(=O)O1 27468 [0,1,0,1,0,0|2,0,0]=4 378 B7R1.2 CN1CCC(=O)C1 20342 [0,1,0,1,0,0|1,0,0]=3 379 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,1,0,1,0,0|1,0,0]=3 380 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,1,0,1,0,0|2,0,0]=4 381 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,1,0,1,0,0|2,0,0]=4 382 B7R1.2 NC1CNC(=O)C1 31656 [0,1,0,1,0,0|2,0,0]=4 383 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,1,0,1,0,0|2,0,0]=4 384 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,1,0,1,0,0|2,0,0]=4 385 B7R1.2 O=C1C=CC(O)C1 27265 [0,1,0,1,0,0|1,0,1]=4 386 B7R1.2 O=C1CC(O)CO1 35886 [0,1,0,1,0,0|2,0,0]=4 387 B7R1.2 O=C1CCC(=O)N1 13765 [0,1,0,1,0,0|2,0,0]=4 388 B7R1.2 O=C1CCC(=O)O1 21337 [0,1,0,1,0,0|2,0,0]=4 389 B7R1.2 O=C1CSC(=O)N1 17487 [0,1,0,1,0,0|1,0,1]=4 390 B7R1.2 O=C1CSC(=S)N1 15741 [0,1,0,1,0,0|1,0,1]=4 391 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,1,0,1,0,0|2,0,0]=4 392 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,1,0,1,0,0|2,0,0]=4 393 B7R1.2 O=C1C[C@@H](S)CN1 26289 [0,1,0,1,0,0|2,0,0]=4 394 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,1,0,1,0,0|2,0,0]=4 395 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,1,0,1,0,0|2,0,0]=4 396 B7R1.3 BrC1=CCCCC1 29716 [0,1,0,1,0,0|2,0,0]=4 397 B7R1.3 NC1CCSCC1 18748 [0,1,0,1,0,0|1,0,1]=4 398 B7R1.3 O=C1CCCCN1 16892 [0,1,0,1,0,0|1,0,0]=3 399 B7R1.3 O=C1CCCCO1 20208 [0,1,0,1,0,0|1,0,0]=3 400 B7R1.3 O=C1CCCNC1 24362 [0,1,0,1,0,0|1,0,0]=3 401 B7R1.3 O=C1CCCNC1 26624 [0,1,0,1,0,0|1,0,0]=3 402 B7R1.3 O=C1CCCOC1 15125 [0,1,0,1,0,0|0,1,0]=3 403 B7R1.3 O=C1CCCOC1 19912 [0,1,0,1,0,0|0,1,0]=3 404 B7R1.3 O=C1CCNCC1 6789 [0,1,0,1,0,0|1,0,0]=3 405 B7R1.3 O=C1CCNCC1 7756 [0,1,0,1,0,0|1,0,0]=3 406 B7R1.3 O=C1CCOCC1 9557 [0,1,0,1,0,0|0,1,0]=3 407 B7R1.3 O=C1CCSCC1 18603 [0,1,0,1,0,0|0,0,0]=2 408 B7R1.3 O=C1CNCCN1 23093 [0,1,0,1,0,0|1,0,0]=3 409 B7R1.3 O=C1CNCCN1 8557 [0,1,0,1,0,0|1,0,0]=3 410 B7R1.3 O=C1CNCCO1 27815 [0,1,0,1,0,0|1,0,0]=3 411 B7R1.3 O=C1COCCN1 25157 [0,1,0,1,0,0|0,1,0]=3 412 B7R1.3 O=C1COCCO1 14989 [0,1,0,1,0,0|0,1,0]=3 413 B7R1.3 O=C1NCCCN1 12422 [0,1,0,1,0,0|2,0,0]=4 414 B7R1.4 CC1CCNC1=O 18075 [0,1,0,1,0,0|1,0,0]=3 415 B7R1.4 CC1OCCC1=O 7120 [0,1,0,1,0,0|0,1,0]=3 416 B7R1.4 CN1CCCC1=O 17618 [0,1,0,1,0,0|1,0,0]=3 417 B7R1.4 NC1CCOC1=O 6982 [0,1,0,1,0,0|2,0,0]=4 418 B7R1.4 NC1CCSC1=O 26584 [0,1,0,1,0,0|2,0,0]=4 419 B7R1.4 NN1CCCC1=O 26204 [0,1,0,1,0,0|2,0,0]=4 420 B7R1.4 N[C@@H]1CCNC1=O 24096 [0,1,0,1,0,0|2,0,0]=4 421 B7R1.4 N[C@@H]1CCOC1=O 14743 [0,1,0,1,0,0|2,0,0]=4 422 B7R1.4 N[C@@H]1CONC1=O 5763 [0,1,0,1,0,0|1,1,0]=4 423 B7R1.4 N[C@H]1CCOC1=O 13830 [0,1,0,1,0,0|2,0,0]=4 424 B7R1.4 O=C1NCC[C@@H]1O 26213 [0,1,0,1,0,0|2,0,0]=4 425 B7R1.4 O=C1OCCC1Br 10714 [0,1,0,1,0,0|2,0,0]=4 426 B7R1.6 O=CC=C1COC1 26683 [0,1,0,1,0,0|0,1,1]=4 427 B7R1.25 CC1(C=O)COC1 24599 [0,1,0,1,0,0|0,1,0]=3 428 B7R1.7 C=CCCC1CO1 32053 [0,1,0,1,0,0|1,1,0]=4 429 B7R1.14 O=S1(=O)CCCC1 35244 [0,1,0,1,0,0|2,0,0]=4 430 B7R1.18 NC(=O)C1CNC1 29374 [0,1,0,1,0,0|1,0,0]=3 431 B7R1.18 NC(=O)C1CNC1 29375 [0,1,0,1,0,0|1,0,0]=3 432 B7R1.18 O=C(O)C1CCC1 14139 [0,1,0,1,0,0|1,0,0]=3 433 B7R1.18 O=C(O)C1CCN1 19101 [0,1,0,1,0,0|2,0,0]=4 434 B7R1.18 O=C(O)C1CCN1 24713 [0,1,0,1,0,0|2,0,0]=4 435 B7R1.18 O=C(O)C1CCO1 18479 [0,1,0,1,0,0|2,0,0]=4 436 B7R1.18 O=C(O)C1CNC1 10160 [0,1,0,1,0,0|1,0,0]=3 437 B7R1.18 O=C(O)C1CNC1 30447 [0,1,0,1,0,0|1,0,0]=3 438 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [0,1,0,1,0,0|2,0,0]=4 439 B7R1.20 O=C(O)CC1CC1 19703 [0,1,0,1,0,0|1,0,0]=3