0 B6R0.1 C#CC(=O)OCC 003001 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.1 C=CC(=O)OCC 094594 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.1 C=CCC(=O)OC 513980 [0,0,0,0,0,0|1,0,1]=2 3 B6R0.1 C=COC(=O)CC 005111 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.1 CC#CC(=O)OC 155800 [0,0,0,0,0,0|1,0,1]=2 5 B6R0.1 CCC(N)COC 046850 [0,0,0,0,0,0|2,1,1]=4 6 B6R0.1 CCC(O)COC 375173 [0,0,0,0,0,0|1,1,2]=4 7 B6R0.1 CCCC(=O)NN 018345 [0,0,0,0,0,0|3,0,0]=3 8 B6R0.1 CCCC(=O)OC 358407 [0,0,0,0,0,0|1,0,0]=1 9 B6R0.1 CCNC(=O)CCl 069838 [0,0,0,0,0,0|4,0,0]=4 10 B6R0.1 CCNC(=O)CN 075036 [0,0,0,0,0,0|4,0,0]=4 11 B6R0.1 CCNC(=O)OC 104168 [0,0,0,0,0,0|2,0,0]=2 12 B6R0.1 CCOC(=O)C#N 046945 [0,0,0,0,0,0|4,0,0]=4 13 B6R0.1 CCOC(=O)C=O 079534 [0,0,0,0,0,0|4,0,0]=4 14 B6R0.1 CCOC(=O)CBr 006091 [0,0,0,0,0,0|4,0,0]=4 15 B6R0.1 CCOC(=O)CC 094652 [0,0,0,0,0,0|3,0,0]=3 16 B6R0.1 CCOC(=O)CCl 097784 [0,0,0,0,0,0|4,0,0]=4 17 B6R0.1 CCOC(=O)CF 019465 [0,0,0,0,0,0|4,0,0]=4 18 B6R0.1 CCOC(=O)CI 324768 [0,0,0,0,0,0|4,0,0]=4 19 B6R0.1 CCOC(=O)CN 094472 [0,0,0,0,0,0|4,0,0]=4 20 B6R0.1 CCOC(=O)CO 227697 [0,0,0,0,0,0|4,0,0]=4 21 B6R0.1 CCOC(=O)CS 099611 [0,0,0,0,0,0|4,0,0]=4 22 B6R0.1 CCOC(=O)NN 208618 [0,0,0,0,0,0|4,0,0]=4 23 B6R0.1 CNC(=O)CC#N 078007 [0,0,0,0,0,0|3,0,0]=3 24 B6R0.1 CNC(=O)CCBr 104783 [0,0,0,0,0,0|3,0,0]=3 25 B6R0.1 CNCC(=O)OC M03234 [0,0,0,0,0,0|1,0,0]=1 26 B6R0.1 COC(=O)CC#N 034870 [0,0,0,0,0,0|2,0,0]=2 27 B6R0.1 COC(=O)CCBr 216315 [0,0,0,0,0,0|2,0,0]=2 28 B6R0.1 COC(=O)CCI 103108 [0,0,0,0,0,0|2,0,0]=2 29 B6R0.1 COC(=O)CCN 032703 [0,0,0,0,0,0|2,0,0]=2 30 B6R0.1 COC(=O)CCO 223297 [0,0,0,0,0,0|2,0,0]=2 31 B6R0.1 COC(=O)CCS 053164 [0,0,0,0,0,0|2,0,0]=2 32 B6R0.1 COC(=O)CSC 002978 [0,0,0,0,0,0|0,0,0]=0 33 B6R0.1 COC(=O)\C=C\[O-] 102950 [0,0,0,0,0,0|2,0,1]=3 34 B6R0.1 COCC(=O)NN 005975 [0,0,0,0,0,0|2,1,0]=3 35 B6R0.1 COCC(=O)OC 358440 [0,0,0,0,0,0|0,1,0]=1 36 B6R0.1 C\C=C\C(=O)OC 236942 [0,0,0,0,0,0|1,0,1]=2 37 B6R0.1 [C-]#[N+]CC(=O)OC 358364 [0,0,0,0,0,0|1,0,1]=2 38 B5R0.1 C=C(C)CCBr 223736 [1,0,0,0,0,0|3,0,0]=4 39 B5R0.1 C=C(C)CCO 358461 [1,0,0,0,0,0|3,0,0]=4 40 B5R0.1 C=C(C)OCC 471668 [1,0,0,0,0,0|3,0,0]=4 41 B5R0.1 C=COC(C)=O 098012 [1,0,0,0,0,0|2,0,1]=4 42 B5R0.1 CC#CC(=O)O 009075 [1,0,0,0,0,0|1,0,1]=3 43 B5R0.1 CC(=O)CCCl 069833 [1,0,0,0,0,0|2,0,0]=3 44 B5R0.1 CC(=O)CCO 358442 [1,0,0,0,0,0|2,0,0]=3 45 B5R0.1 CC(=O)NCO 430081 [1,0,0,0,0,0|3,0,0]=4 46 B5R0.1 CCCB(O)O 092177 [1,0,0,0,0,0|2,0,1]=4 47 B5R0.1 CCCC(=O)Cl 098879 [1,0,0,0,0,0|2,0,0]=3 48 B5R0.1 CCCC(=O)O 102473 [1,0,0,0,0,0|1,0,0]=2 49 B5R0.1 CCCC(C)Br 024476 [1,0,0,0,0,0|2,0,1]=4 50 B5R0.1 CCCC(C)Br BR1101 [1,0,0,0,0,0|2,0,1]=4 51 B5R0.1 CCCC(C)C 098758 [1,0,0,0,0,0|2,0,1]=4 52 B5R0.1 CCCC(C)N 097754 [1,0,0,0,0,0|2,0,1]=4 53 B5R0.1 CCCC(C)O 099024 [1,0,0,0,0,0|1,0,2]=4 54 B5R0.1 CCCC(C)S 070734 [1,0,0,0,0,0|1,1,1]=4 55 B5R0.1 CCCC(N)=O 356018 [1,0,0,0,0,0|2,0,0]=3 56 B5R0.1 CCC[C@H](C)O 036089 [1,0,0,0,0,0|1,0,2]=4 57 B5R0.1 CCC[N+](=O)[O-] 520877 [1,0,0,0,0,0|2,0,1]=4 58 B5R0.1 CCOC(=O)Cl 099901 [1,0,0,0,0,0|3,0,0]=4 59 B5R0.1 CCOC(C)=N 239394 [1,0,0,0,0,0|3,0,0]=4 60 B5R0.1 CCOC(C)=O 035909 [1,0,0,0,0,0|2,0,0]=3 61 B5R0.1 CCOC(C)=O 099553 [1,0,0,0,0,0|2,0,0]=3 62 B5R0.1 CCOC(C)=O 099895 [1,0,0,0,0,0|2,0,0]=3 63 B5R0.1 CCOC(N)=O 099367 [1,0,0,0,0,0|3,0,0]=4 64 B5R0.1 CNCC(=O)O 095119 [1,0,0,0,0,0|1,0,0]=2 65 B5R0.1 CNCC(C)C 047078 [1,0,0,0,0,0|2,0,1]=4 66 B5R0.1 COCC(=O)Cl 053542 [1,0,0,0,0,0|1,1,0]=3 67 B5R0.1 COCC(=O)O 237785 [1,0,0,0,0,0|0,1,0]=2 68 B5R0.1 COCC(C)=O 002450 [1,0,0,0,0,0|0,1,0]=2 69 B5R0.1 COCC(C)N 402335 [1,0,0,0,0,0|1,1,1]=4 70 B5R0.1 COCC(C)O 093985 [1,0,0,0,0,0|0,1,2]=4 71 B5R0.1 COC[C@@H](C)N 079780 [1,0,0,0,0,0|1,1,1]=4 72 B5R0.1 COC[C@@H](C)O 036090 [1,0,0,0,0,0|0,1,2]=4 73 B5R0.1 CSCC(=O)O 010416 [1,0,0,0,0,0|0,0,0]=1 74 B5R0.1 CSCC(N)=O 092321 [1,0,0,0,0,0|1,0,0]=2 75 B5R0.1 CSCS(C)=O 303199 [1,0,0,0,0,0|1,0,0]=2 76 B5R0.1 C\C=C\C(=O)Cl 358246 [1,0,0,0,0,0|2,0,1]=4 77 B5R0.1 C\C=C\C(=O)O 092792 [1,0,0,0,0,0|1,0,1]=3 78 B5R0.1 N#CCC(=O)O 098058 [1,0,0,0,0,0|2,0,0]=3 79 B5R0.1 N#CCC(N)=O 094603 [1,0,0,0,0,0|3,0,0]=4 80 B5R0.1 NC(=O)CCBr 456436 [1,0,0,0,0,0|3,0,0]=4 81 B5R0.1 NC(=O)CCCl 180018 [1,0,0,0,0,0|3,0,0]=4 82 B5R0.1 NCCC(=O)O 044720 [1,0,0,0,0,0|2,0,0]=3 83 B5R0.1 NCCC(N)=O 221578 [1,0,0,0,0,0|3,0,0]=4 84 B5R0.1 NOCC(=O)O 222804 [1,0,0,0,0,0|1,1,0]=3 85 B5R0.1 O=C(Cl)CCBr 104627 [1,0,0,0,0,0|3,0,0]=4 86 B5R0.1 O=C(Cl)CCCl 095162 [1,0,0,0,0,0|3,0,0]=4 87 B5R0.1 O=C(O)CCBr 003025 [1,0,0,0,0,0|2,0,0]=3 88 B5R0.1 O=C(O)CCCl 242740 [1,0,0,0,0,0|2,0,0]=3 89 B5R0.1 O=C(O)CCI 003069 [1,0,0,0,0,0|2,0,0]=3 90 B5R0.1 O=C(O)CCO 147100 [1,0,0,0,0,0|2,0,0]=3 91 B5R0.1 O=C(O)CCS 094485 [1,0,0,0,0,0|2,0,0]=3 92 B5R0.2 CC#CCCC 145600 [1,0,0,0,0,0|2,0,1]=4 93 B5R0.2 CCCCCC 094916 [1,0,0,0,0,0|2,0,1]=4 94 B5R0.2 CCCCCC 099897 [1,0,0,0,0,0|2,0,1]=4 95 B5R0.2 CCCCCC 102229 [1,0,0,0,0,0|2,0,1]=4 96 B5R0.2 CCCCCC 102412 [1,0,0,0,0,0|2,0,1]=4 97 B5R0.2 CCCCNC 098817 [1,0,0,0,0,0|2,0,1]=4 98 B5R0.2 CCCNCC 099259 [1,0,0,0,0,0|3,0,0]=4 99 B5R0.2 CCC\C=N\O 099610 [1,0,0,0,0,0|3,0,0]=4 100 B5R0.2 CNCCNC 043850 [1,0,0,0,0,0|2,0,1]=4 101 B5R0.2 CNCCOC 011340 [1,0,0,0,0,0|1,0,1]=3 102 B5R0.2 COCCC#N 154600 [1,0,0,0,0,0|2,0,1]=4 103 B5R0.2 COCCCBr 043598 [1,0,0,0,0,0|2,0,1]=4 104 B5R0.2 COCCCN 242837 [1,0,0,0,0,0|2,0,1]=4 105 B5R0.2 COCCCO 078666 [1,0,0,0,0,0|2,0,1]=4 106 B5R0.2 COCCOC 098861 [1,0,0,0,0,0|0,1,1]=3 107 B5R0.2 COCCOC 106693 [1,0,0,0,0,0|0,1,1]=3 108 B5R0.2 CSCCC=O 103329 [1,0,0,0,0,0|2,0,1]=4 109 B5R0.2 CSCCCN 103438 [1,0,0,0,0,0|2,0,1]=4 110 B5R0.2 CSCCCO 069294 [1,0,0,0,0,0|2,0,1]=4 111 B5R0.2 C\C=C\C=C\C 046824 [1,0,0,0,0,0|2,0,1]=4 112 B5R0.2 C\C=C\OCC 103024 [1,0,0,0,0,0|3,0,0]=4 113 B5R0.3 C#CC(=O)OC 067148 [1,0,0,0,0,0|0,0,2]=3 114 B5R0.3 C=CC(=O)OC 520477 [1,0,0,0,0,0|0,0,2]=3 115 B5R0.3 CCC(=O)CBr 002514 [1,0,0,0,0,0|2,0,0]=3 116 B5R0.3 CCC(=O)CC 094591 [1,0,0,0,0,0|1,0,0]=2 117 B5R0.3 CCC(=O)NC 103047 [1,0,0,0,0,0|1,0,0]=2 118 B5R0.3 CCC(=O)NN 026652 [1,0,0,0,0,0|2,0,0]=3 119 B5R0.3 CCC(Br)CC 358240 [1,0,0,0,0,0|2,0,1]=4 120 B5R0.3 CCC(C)CC 098988 [1,0,0,0,0,0|2,0,1]=4 121 B5R0.3 CCC(N)CC 094499 [1,0,0,0,0,0|2,0,1]=4 122 B5R0.3 CCC(O)CC 358049 [1,0,0,0,0,0|1,0,2]=4 123 B5R0.3 CCN(C)CC 493739 [1,0,0,0,0,0|3,0,0]=4 124 B5R0.3 CCN(O)CC 105777 [1,0,0,0,0,0|2,0,1]=4 125 B5R0.3 CCN(O)CC 129600 [1,0,0,0,0,0|2,0,1]=4 126 B5R0.3 CCS(=O)CC 094782 [1,0,0,0,0,0|2,0,0]=3 127 B5R0.3 CC\C(C)=N\O 099127 [1,0,0,0,0,0|3,0,0]=4 128 B5R0.3 CNC(=O)CBr 043828 [1,0,0,0,0,0|2,0,0]=3 129 B5R0.3 CNC(=O)CCl 094091 [1,0,0,0,0,0|2,0,0]=3 130 B5R0.3 CNC(=O)CN 075035 [1,0,0,0,0,0|2,0,0]=3 131 B5R0.3 CNC(=O)NC 358273 [1,0,0,0,0,0|2,0,0]=3 132 B5R0.3 CNC(=S)NC 349139 [1,0,0,0,0,0|2,1,0]=4 133 B5R0.3 COC(=O)C#N 102552 [1,0,0,0,0,0|1,0,1]=3 134 B5R0.3 COC(=O)CBr 006774 [1,0,0,0,0,0|1,0,0]=2 135 B5R0.3 COC(=O)CCl 095344 [1,0,0,0,0,0|1,0,0]=2 136 B5R0.3 COC(=O)CI 103193 [1,0,0,0,0,0|1,0,0]=2 137 B5R0.3 COC(=O)CN M03021 [1,0,0,0,0,0|1,0,0]=2 138 B5R0.3 COC(=O)CO 227696 [1,0,0,0,0,0|0,1,0]=2 139 B5R0.3 COC(=O)CS 011917 [1,0,0,0,0,0|0,0,0]=1 140 B5R0.3 COC(=O)NN 094656 [1,0,0,0,0,0|2,0,0]=3 141 B5R0.3 COC(=O)OC 094559 [1,0,0,0,0,0|0,1,0]=2 142 B5R0.3 COC(=O)SCl 002587 [1,0,0,0,0,0|1,0,0]=2 143 B5R0.3 COC(C)OC 104486 [1,0,0,0,0,0|1,1,1]=4 144 B5R0.3 COS(=O)OC 094292 [1,0,0,0,0,0|1,1,0]=3 145 B5R0.3 CO[PH](=O)OC 098972 [1,0,0,0,0,0|1,1,0]=3 146 B5R0.3 NCC(=O)CN 245676 [1,0,0,0,0,0|3,0,0]=4 147 B5R0.3 NNC(=O)CO 069267 [1,0,0,0,0,0|2,1,0]=4 148 B5R0.3 O=C(CCl)CCl 469912 [1,0,0,0,0,0|3,0,0]=4 149 B5R0.3 O=C(CO)CO 093516 [1,0,0,0,0,0|2,1,0]=4 150 B5R0.3 O=C(O[Ag])O[Ag] 051244 [1,0,0,0,0,0|2,1,0]=4 151 B7R0.2 CNC(=O)CC(C)=O 240984 [0,1,0,0,0,0|2,0,0]=3 152 B7R0.2 COC(=O)C=C(C)C 358413 [0,1,0,0,0,0|1,0,1]=3 153 B7R0.2 COC(=O)CC(=O)Cl 013167 [0,1,0,0,0,0|2,0,0]=3 154 B7R0.2 COC(=O)CC(=O)O 227679 [0,1,0,0,0,0|2,0,0]=3 155 B7R0.2 COC(=O)CC(=O)[O-] 092550 [0,1,0,0,0,0|2,0,0]=3 156 B7R0.2 COC(=O)CC(C)=O 094497 [0,1,0,0,0,0|1,0,0]=2 157 B7R0.2 COC(=O)CC(C)C 046834 [0,1,0,0,0,0|1,0,0]=2 158 B7R0.2 COC(=O)CC(N)=O 323080 [0,1,0,0,0,0|2,0,0]=3 159 B7R0.2 COC(=O)CN(C)C 099922 [0,1,0,0,0,0|1,0,0]=2 160 B7R0.2 COC(=O)C[C@@H](C)O 079225 [0,1,0,0,0,0|1,0,0]=2 161 B7R0.2 COC(=O)C[C@H](C)O 208678 [0,1,0,0,0,0|1,0,0]=2 162 B7R0.2 COC(=O)\C=C(\C)N 078507 [0,1,0,0,0,0|1,0,1]=3 163 B7R0.3 C=CCCC(=O)OC 540759 [0,1,0,0,0,0|1,0,1]=3 164 B7R0.3 C=CCOC(=O)OC 067150 [0,1,0,0,0,0|1,0,1]=3 165 B7R0.3 CCC(=O)NCCO 402339 [0,1,0,0,0,0|3,0,0]=4 166 B7R0.3 CCCCC(=O)OC 103432 [0,1,0,0,0,0|1,0,0]=2 167 B7R0.3 CCSCC(=O)OC 094646 [0,1,0,0,0,0|0,0,0]=1 168 B7R0.3 CC\C=C\C(=O)OC 011184 [0,1,0,0,0,0|1,0,1]=3 169 B7R0.3 COC(=O)CCC#N 156000 [0,1,0,0,0,0|1,0,1]=3 170 B7R0.3 COC(=O)CCCBr 214657 [0,1,0,0,0,0|1,0,0]=2 171 B7R0.3 COC(=O)CCCCl 386752 [0,1,0,0,0,0|1,0,0]=2 172 B7R0.3 COC(=O)CCCI 336691 [0,1,0,0,0,0|1,0,0]=2 173 B7R0.3 COC(=O)CCCN 009954 [0,1,0,0,0,0|1,0,0]=2 174 B7R0.3 COC(=O)CN=C=S 002598 [0,1,0,0,0,0|1,0,1]=3 175 B7R0.3 COC(=O)CN=[N+]=[N-] 047876 [0,1,0,0,0,0|2,0,0]=3 176 B7R0.3 COC(=O)CNC=O 238980 [0,1,0,0,0,0|1,0,1]=3 177 B7R0.3 COC(=O)\C=C\CBr 049963 [0,1,0,0,0,0|1,0,1]=3 178 B7R0.3 COCCC(=O)NN 019318 [0,1,0,0,0,0|2,1,0]=4 179 B7R0.3 COCCC(=O)OC 349308 [0,1,0,0,0,0|0,1,0]=2 180 B7R0.3 CO\C=C\C(=O)OC 208663 [0,1,0,0,0,0|0,1,1]=3 181 B7R0.3 C\C=C\CC(=O)OC 099391 [0,1,0,0,0,0|1,0,0]=2 182 B7R0.3 NNC(=O)CCCO 368041 [0,1,0,0,0,0|3,0,0]=4 183 B7R0.5 C=C(C)C(=O)OCC 098938 [0,1,0,0,0,0|3,0,0]=4 184 B7R0.5 CCCC(=O)C(C)=O 099591 [0,1,0,0,0,0|2,0,0]=3 185 B7R0.5 CCOC(=O)C(C)=O 033125 [0,1,0,0,0,0|3,0,0]=4 186 B7R0.5 CCOC(=O)C(C)Br 006095 [0,1,0,0,0,0|3,0,0]=4 187 B7R0.5 CCOC(=O)C(C)C 094936 [0,1,0,0,0,0|3,0,0]=4 188 B7R0.5 CCOC(=O)C(C)Cl 098895 [0,1,0,0,0,0|3,0,0]=4 189 B7R0.5 CCOC(=O)C(C)F 038173 [0,1,0,0,0,0|3,0,0]=4 190 B7R0.5 CCOC(=O)C(C)N 003681 [0,1,0,0,0,0|3,0,0]=4 191 B7R0.5 CCOC(=O)C(C)S 101529 [0,1,0,0,0,0|3,0,0]=4 192 B7R0.5 CCOC(=O)[C@H](C)N 003682 [0,1,0,0,0,0|3,0,0]=4 193 B7R0.5 CCOC(=O)[C@H](C)O 095008 [0,1,0,0,0,0|3,0,0]=4 194 B7R0.5 CN(C)C(=O)CCCl 310539 [0,1,0,0,0,0|3,0,0]=4 195 B7R0.7 C=COC(=O)CCC 005032 [0,1,0,0,0,0|1,0,1]=3 196 B7R0.7 CC#CC(=O)OCC 095163 [0,1,0,0,0,0|1,0,1]=3 197 B7R0.7 CCNC(=O)CC#N 069313 [0,1,0,0,0,0|3,0,0]=4 198 B7R0.7 CCNC(=O)OCC 106284 [0,1,0,0,0,0|2,0,0]=3 199 B7R0.7 CCOC(=O)C=[N+]=[N-] 520479 [0,1,0,0,0,0|2,0,1]=4 200 B7R0.7 CCOC(=O)CC#N 022111 [0,1,0,0,0,0|2,0,0]=3 201 B7R0.7 CCOC(=O)CCBr 225998 [0,1,0,0,0,0|2,0,0]=3 202 B7R0.7 CCOC(=O)CCI 078702 [0,1,0,0,0,0|2,0,0]=3 203 B7R0.7 CCOC(=O)CCN 002479 [0,1,0,0,0,0|2,0,0]=3 204 B7R0.7 CCOC(=O)CNC 221430 [0,1,0,0,0,0|1,0,0]=2 205 B7R0.7 CCOC(=O)CNN 067177 [0,1,0,0,0,0|2,0,0]=3 206 B7R0.7 CCOC(=O)COC 013938 [0,1,0,0,0,0|0,1,0]=2 207 B7R0.7 CCOC(=O)CSC 449224 [0,1,0,0,0,0|0,0,0]=1 208 B7R0.7 CCOC(=O)N=C=S 002560 [0,1,0,0,0,0|3,0,0]=4 209 B7R0.7 CCOC(=O)OCC 094694 [0,1,0,0,0,0|2,0,0]=3 210 B7R0.7 CCOS(=O)OCC 099079 [0,1,0,0,0,0|3,0,0]=4 211 B7R0.7 CCO[PH](=O)OCC 094551 [0,1,0,0,0,0|3,0,0]=4 212 B7R0.7 COCC(N)COC 091645 [0,1,0,0,0,0|1,1,1]=4 213 B7R0.7 C\C=C\C(=O)OCC 098555 [0,1,0,0,0,0|1,0,1]=3 214 B7R0.7 [C-]#[N+]CC(=O)OCC 358365 [0,1,0,0,0,0|1,0,1]=3 215 B7R0.10 C=C(CBr)C(=O)OC 092639 [0,1,0,0,0,0|2,0,1]=4 216 B7R0.10 C=C(CO)C(=O)OC 092849 [0,1,0,0,0,0|2,0,1]=4 217 B7R0.10 CCC(=O)C(=O)CC 464571 [0,1,0,0,0,0|2,0,1]=4 218 B7R0.10 CCC(=O)N(C)OC 306492 [0,1,0,0,0,0|2,1,0]=4 219 B7R0.10 CCC(Br)C(=O)OC 006777 [0,1,0,0,0,0|1,0,0]=2 220 B7R0.10 CCC(C)C(=O)NC 102997 [0,1,0,0,0,0|2,0,0]=3 221 B7R0.10 CCC(C)C(=O)OC 035885 [0,1,0,0,0,0|1,0,0]=2 222 B7R0.10 CCC(N)C(=O)OC 241817 [0,1,0,0,0,0|1,0,0]=2 223 B7R0.10 COC(=O)C(=O)CBr 214615 [0,1,0,0,0,0|2,0,1]=4 224 B7R0.10 COC(=O)C(=O)OC 094727 [0,1,0,0,0,0|0,1,1]=3 225 B7R0.10 COC(=O)[C@@H](C)CBr 053967 [0,1,0,0,0,0|2,0,0]=3 226 B7R0.10 COC(=O)[C@@H](N)CCl 390254 [0,1,0,0,0,0|2,0,0]=3 227 B7R0.10 COC(=O)[C@@H](N)CO M03012 [0,1,0,0,0,0|2,0,0]=3 228 B7R0.10 COC(=O)[C@@H](N)CS 045338 [0,1,0,0,0,0|2,0,0]=3 229 B7R0.10 COC(=O)[C@@H](O)CO 078180 [0,1,0,0,0,0|2,0,0]=3 230 B7R0.10 COC(=O)[C@H](C)CBr 104234 [0,1,0,0,0,0|2,0,0]=3 231 B7R0.10 COC(=O)[C@H](N)CO 045371 [0,1,0,0,0,0|2,0,0]=3 232 B7R0.10 C\C=C(/C)C(=O)OC 099352 [0,1,0,0,0,0|1,0,1]=3 233 B7R0.12 CNCC(OC)OC 240321 [0,1,0,0,0,0|1,0,2]=4 234 B7R0.12 COCC(OC)OC 152900 [0,1,0,0,0,0|0,1,2]=4 235 B7R1.1 COC1=CSC=C1 013627 [0,0,0,1,0,0|1,0,2]=4 236 B7R1.1 COC1=NCCC1 008046 [0,0,0,1,0,0|2,0,0]=3 237 B7R1.1 COC1CCCC1 094844 [0,0,0,1,0,0|2,0,1]=4 238 B7R1.1 COC1CCCC1 106161 [0,0,0,1,0,0|2,0,1]=4 239 B7R1.2 CC1=CC(=O)CC1 078668 [0,0,0,1,0,0|2,0,1]=4 240 B7R1.2 CC1=NNC(=O)C1 077205 [0,0,0,1,0,0|3,0,0]=4 241 B7R1.2 CC1CCC(=O)N1 232918 [0,0,0,1,0,0|3,0,0]=4 242 B7R1.2 CC1CCC(=O)O1 243089 [0,0,0,1,0,0|3,0,0]=4 243 B7R1.2 CC1COC(=O)O1 044922 [0,0,0,1,0,0|2,0,0]=3 244 B7R1.2 C[C@@H]1COC(=O)O1 237778 [0,0,0,1,0,0|2,0,0]=3 245 B7R1.2 O=C1CCC(=O)C1 024257 [0,0,0,1,0,0|3,0,0]=4 246 B7R1.2 O=C1C[C@@H](O)CN1 047704 [0,0,0,1,0,0|3,0,0]=4 247 B7R1.2 O=C1C[C@H](O)CN1 093766 [0,0,0,1,0,0|3,0,0]=4 248 B7R1.2 O=C1OCC(F)O1 098380 [0,0,0,1,0,0|3,0,0]=4 249 B7R1.3 C=C1CCCCC1 238843 [0,0,0,1,0,0|3,0,0]=4 250 B7R1.3 CC1=CCCCC1 098887 [0,0,0,1,0,0|3,0,0]=4 251 B7R1.3 CC1CNCCO1 075555 [0,0,0,1,0,0|2,0,1]=4 252 B7R1.3 C[C@H]1CNCCO1 076728 [0,0,0,1,0,0|2,0,1]=4 253 B7R1.3 N=C1CCCCN1 437867 [0,0,0,1,0,0|3,0,0]=4 254 B7R1.3 O=C1C=CCCC1 040004 [0,0,0,1,0,0|2,0,1]=4 255 B7R1.3 O=C1CCCCC1 046757 [0,0,0,1,0,0|2,0,0]=3 256 B7R1.3 O=C1CCCCC1 101607 [0,0,0,1,0,0|2,0,0]=3 257 B7R1.3 O=C1CCCCN1 043484 [0,0,0,1,0,0|2,0,0]=3 258 B7R1.3 O=C1CCCCO1 448260 [0,0,0,1,0,0|1,0,0]=2 259 B7R1.3 O=C1CCCNC1 078172 [0,0,0,1,0,0|2,0,0]=3 260 B7R1.3 O=C1CCCOC1 070460 [0,0,0,1,0,0|1,1,0]=3 261 B7R1.3 O=C1CCNCC1 008861 [0,0,0,1,0,0|3,0,0]=4 262 B7R1.3 O=C1CCOCC1 036435 [0,0,0,1,0,0|3,0,0]=4 263 B7R1.3 O=C1CCSCC1 069034 [0,0,0,1,0,0|3,0,0]=4 264 B7R1.3 O=C1CNCCN1 031681 [0,0,0,1,0,0|2,0,0]=3 265 B7R1.3 O=C1COCCN1 038232 [0,0,0,1,0,0|1,1,0]=3 266 B7R1.3 O=C1COCCO1 242965 [0,0,0,1,0,0|0,1,0]=2 267 B7R1.3 O=C1NCCCN1 208604 [0,0,0,1,0,0|3,0,0]=4 268 B7R1.3 OC1CCCCO1 068766 [0,0,0,1,0,0|1,0,2]=4 269 B7R1.4 CC1CCCC1=O 217631 [0,0,0,1,0,0|2,0,0]=3 270 B7R1.4 CC1CCOC1=O 092467 [0,0,0,1,0,0|3,0,0]=4 271 B7R1.4 CN1CCCC1=O 035918 [0,0,0,1,0,0|2,0,0]=3 272 B7R1.4 CN1CCCC1=O 041934 [0,0,0,1,0,0|2,0,0]=3 273 B7R1.4 CN1CCCC1=S 180035 [0,0,0,1,0,0|2,1,0]=4 274 B7R1.4 CN1CCNC1=O 091683 [0,0,0,1,0,0|3,0,0]=4 275 B7R1.22 CNC(=O)C1CC1 527999 [0,0,0,1,0,0|2,0,0]=3 276 B7R1.22 COC(=O)C1CC1 022090 [0,0,0,1,0,0|1,0,0]=2 277 B7R1.22 COC(=O)[C@H]1CO1 225417 [0,0,0,1,0,0|0,1,0]=2 278 B7R1.22 NNC(=O)C1CC1 026730 [0,0,0,1,0,0|3,0,0]=4 279 B7R1.22 O=C(CBr)C1CC1 064670 [0,0,0,1,0,0|3,0,0]=4 280 B7R1.22 [C@@H]1(C(=O)OC)CO1 493582 [0,0,0,1,0,0|0,1,0]=2 281 B4R0.1 C#CC(=O)O 167900 [2,0,0,0,0,0|0,0,2]=4 282 B4R0.1 C#CC(C)=O 009078 [2,0,0,0,0,0|0,0,2]=4 283 B4R0.1 C=C(C)CBr 067665 [2,0,0,0,0,0|2,0,0]=4 284 B4R0.1 C=C(C)CCl 094695 [2,0,0,0,0,0|2,0,0]=4 285 B4R0.1 C=C(C)CO 358232 [2,0,0,0,0,0|1,1,0]=4 286 B4R0.1 C=C(C)CS 038481 [2,0,0,0,0,0|1,0,0]=3 287 B4R0.1 C=C(C)OC 032479 [2,0,0,0,0,0|1,0,0]=3 288 B4R0.1 C=CC(=O)O 099597 [2,0,0,0,0,0|0,0,2]=4 289 B4R0.1 C=CC(C)=O 099068 [2,0,0,0,0,0|0,0,2]=4 290 B4R0.1 CC(=O)C=O 069255 [2,0,0,0,0,0|0,1,1]=4 291 B4R0.1 CC(=O)CCl 099980 [2,0,0,0,0,0|1,0,0]=3 292 B4R0.1 CC(=O)CN 078537 [2,0,0,0,0,0|1,0,0]=3 293 B4R0.1 CC(=O)CO 097598 [2,0,0,0,0,0|0,1,0]=3 294 B4R0.1 CC(=O)NN 049751 [2,0,0,0,0,0|2,0,0]=4 295 B4R0.1 CC(=O)NO 078547 [2,0,0,0,0,0|1,1,0]=4 296 B4R0.1 CC(=O)OO 102863 [2,0,0,0,0,0|1,0,0]=3 297 B4R0.1 CC(=O)O[TlH2] 044421 [2,0,0,0,0,0|1,0,0]=3 298 B4R0.1 CC(C)CS 097785 [2,0,0,0,0,0|1,0,1]=4 299 B4R0.1 CC=C(C)C 102641 [2,0,0,0,0,0|1,0,1]=4 300 B4R0.1 CCB(O)O 065613 [2,0,0,0,0,0|1,0,1]=4 301 B4R0.1 CCC(=O)Br BR1194 [2,0,0,0,0,0|1,0,0]=3 302 B4R0.1 CCC(=O)Cl 098881 [2,0,0,0,0,0|1,0,0]=3 303 B4R0.1 CCC(=O)O 098214 [2,0,0,0,0,0|0,0,0]=2 304 B4R0.1 CCC(=O)O 104856 [2,0,0,0,0,0|0,0,0]=2 305 B4R0.1 CCC(=O)[O-] 105990 [2,0,0,0,0,0|0,0,1]=3 306 B4R0.1 CCC(=O)[O-] 106505 [2,0,0,0,0,0|0,0,1]=3 307 B4R0.1 CCC(C)=O 046806 [2,0,0,0,0,0|0,0,0]=2 308 B4R0.1 CCC(C)=O 075238 [2,0,0,0,0,0|0,0,0]=2 309 B4R0.1 CCC(C)=O 101973 [2,0,0,0,0,0|0,0,0]=2 310 B4R0.1 CCC(C)=O 102570 [2,0,0,0,0,0|0,0,0]=2 311 B4R0.1 CCC(C)Br 110100 [2,0,0,0,0,0|1,0,1]=4 312 B4R0.1 CCC(C)C 105976 [2,0,0,0,0,0|1,0,1]=4 313 B4R0.1 CCC(C)I 099306 [2,0,0,0,0,0|1,0,1]=4 314 B4R0.1 CCC(C)N 094534 [2,0,0,0,0,0|1,0,1]=4 315 B4R0.1 CCC(C)O 080268 [2,0,0,0,0,0|0,0,2]=4 316 B4R0.1 CCC(C)S 098013 [2,0,0,0,0,0|0,1,1]=4 317 B4R0.1 CCC(N)=O 069325 [2,0,0,0,0,0|1,0,0]=3 318 B4R0.1 CCN(C)C 099918 [2,0,0,0,0,0|2,0,0]=4 319 B4R0.1 CCS(=O)[O-] 035597 [2,0,0,0,0,0|1,0,1]=4 320 B4R0.1 CC[C@H](C)O 036066 [2,0,0,0,0,0|0,0,2]=4 321 B4R0.1 CNC(=O)Cl 358405 [2,0,0,0,0,0|2,0,0]=4 322 B4R0.1 CNC(C)=O 154700 [2,0,0,0,0,0|1,0,0]=3 323 B4R0.1 CNC(N)=O 227727 [2,0,0,0,0,0|2,0,0]=4 324 B4R0.1 COC(=N)N 242831 [2,0,0,0,0,0|2,0,0]=4 325 B4R0.1 COC(=N)N 449588 [2,0,0,0,0,0|2,0,0]=4 326 B4R0.1 COC(=O)Cl 099160 [2,0,0,0,0,0|1,0,0]=3 327 B4R0.1 COC(C)=O 098761 [2,0,0,0,0,0|0,0,0]=2 328 B4R0.1 COC(N)=O 080112 [2,0,0,0,0,0|1,0,0]=3 329 B4R0.1 COC(N)=[NH2+] 079024 [2,0,0,0,0,0|2,0,0]=4 330 B4R0.1 CO[SiH](C)C S07285 [2,0,0,0,0,0|1,1,0]=4 331 B4R0.1 CSC(=N)N 221462 [2,0,0,0,0,0|2,0,0]=4 332 B4R0.1 NC(=O)CBr 091505 [2,0,0,0,0,0|2,0,0]=4 333 B4R0.1 NC(=O)CCl 079297 [2,0,0,0,0,0|2,0,0]=4 334 B4R0.1 NC(=O)CI 001085 [2,0,0,0,0,0|2,0,0]=4 335 B4R0.1 NC(=O)CS 069297 [2,0,0,0,0,0|1,0,0]=3 336 B4R0.1 NCC(=O)O 105741 [2,0,0,0,0,0|1,0,0]=3 337 B4R0.1 NCC(=O)O 229198 [2,0,0,0,0,0|1,0,0]=3 338 B4R0.1 NCC(=O)O M03001 [2,0,0,0,0,0|1,0,0]=3 339 B4R0.1 NCC(=O)[O-] 240909 [2,0,0,0,0,0|1,0,1]=4 340 B4R0.1 NCC(N)=O 078516 [2,0,0,0,0,0|2,0,0]=4 341 B4R0.1 O=C(Br)CBr 004136 [2,0,0,0,0,0|2,0,0]=4 342 B4R0.1 O=C(Cl)CBr 109400 [2,0,0,0,0,0|2,0,0]=4 343 B4R0.1 O=C(Cl)CCl 098899 [2,0,0,0,0,0|2,0,0]=4 344 B4R0.1 O=C(Cl)CCl 099381 [2,0,0,0,0,0|2,0,0]=4 345 B4R0.1 O=C(Cl)SCl 019067 [2,0,0,0,0,0|2,0,0]=4 346 B4R0.1 O=C(O)CBr 004135 [2,0,0,0,0,0|1,0,0]=3 347 B4R0.1 O=C(O)CCl 095375 [2,0,0,0,0,0|1,0,0]=3 348 B4R0.1 O=C(O)CI 520348 [2,0,0,0,0,0|1,0,0]=3 349 B4R0.1 O=C(O)CO 058235 [2,0,0,0,0,0|0,1,0]=3 350 B4R0.1 O=C(O)CO 103022 [2,0,0,0,0,0|0,1,0]=3 351 B4R0.1 O=C(O)CS 097732 [2,0,0,0,0,0|0,0,0]=2 352 B4R0.1 O=C([O-])CCl 099322 [2,0,0,0,0,0|1,0,1]=4 353 B4R0.1 O=C([O-])CO 195404 [2,0,0,0,0,0|0,1,1]=4 354 B4R0.1 O=C([O-])CS 106508 [2,0,0,0,0,0|0,0,1]=3 355 B4R0.1 O=CC(=O)O 095359 [2,0,0,0,0,0|0,1,1]=4 356 B4R0.1 [15NH2][13CH2]C(=O)O 103447 [2,0,0,0,0,0|1,0,0]=3 357 B4R0.2 C#CCOC 044755 [2,0,0,0,0,0|1,0,1]=4 358 B4R0.2 C=CCNC 069326 [2,0,0,0,0,0|1,0,1]=4 359 B4R0.2 C=CCSC 106338 [2,0,0,0,0,0|0,0,1]=3 360 B4R0.2 CCCC=O 094987 [2,0,0,0,0,0|1,0,0]=3 361 B4R0.2 CCCCC 995196 [2,0,0,0,0,0|1,0,1]=4 362 B4R0.2 CCCCO 035921 [2,0,0,0,0,0|1,0,1]=4 363 B4R0.2 CCCCO 075156 [2,0,0,0,0,0|1,0,1]=4 364 B4R0.2 CCCCO 101601 [2,0,0,0,0,0|1,0,1]=4 365 B4R0.2 CCCCS 046727 [2,0,0,0,0,0|1,0,1]=4 366 B4R0.2 CCCNC 056258 [2,0,0,0,0,0|1,0,1]=4 367 B4R0.2 CCNC=O 099258 [2,0,0,0,0,0|2,0,0]=4 368 B4R0.2 CCNCC 043314 [2,0,0,0,0,0|2,0,0]=4 369 B4R0.2 CCNCC 129100 [2,0,0,0,0,0|2,0,0]=4 370 B4R0.2 CCOC=O 044728 [2,0,0,0,0,0|2,0,0]=4 371 B4R0.2 CCOCC 075236 [2,0,0,0,0,0|2,0,0]=4 372 B4R0.2 CCOCC 099494 [2,0,0,0,0,0|2,0,0]=4 373 B4R0.2 CCOCC 101608 [2,0,0,0,0,0|2,0,0]=4 374 B4R0.2 CCOCC 105564 [2,0,0,0,0,0|2,0,0]=4 375 B4R0.2 CC[SiH2]CC S06500 [2,0,0,0,0,0|1,1,0]=4 376 B4R0.2 CC[Zn]CC 098867 [2,0,0,0,0,0|2,0,0]=4 377 B4R0.2 CC[Zn]CC 098978 [2,0,0,0,0,0|2,0,0]=4 378 B4R0.2 CNCCO 095022 [2,0,0,0,0,0|1,0,1]=4 379 B4R0.2 COCC#N 002451 [2,0,0,0,0,0|2,0,0]=4 380 B4R0.2 COCCBr 005433 [2,0,0,0,0,0|1,0,1]=4 381 B4R0.2 COCCN 046846 [2,0,0,0,0,0|1,0,1]=4 382 B4R0.2 COCCO 043320 [2,0,0,0,0,0|0,1,1]=4 383 B4R0.2 COCCO 102150 [2,0,0,0,0,0|0,1,1]=4 384 B4R0.2 COCOC 094560 [2,0,0,0,0,0|0,1,0]=3 385 B4R0.2 CSCCCl 044921 [2,0,0,0,0,0|1,0,1]=4 386 B4R0.2 CSCCO 003087 [2,0,0,0,0,0|0,0,1]=3 387 B4R0.2 C\C=C\C=O 245633 [2,0,0,0,0,0|1,0,1]=4 388 B4R0.2 C\C=C\CBr 103776 [2,0,0,0,0,0|2,0,0]=4 389 B4R0.2 C\C=C\CO 103771 [2,0,0,0,0,0|1,1,0]=4 390 B6R0.2 C=C(C)OC(C)=O 101993 [1,1,0,0,0,0|2,0,0]=4 391 B6R0.2 CC(=O)C=C(C)C 098815 [1,1,0,0,0,0|1,0,1]=4 392 B6R0.2 CC(=O)CC(C)=O 100600 [1,1,0,0,0,0|1,0,0]=3 393 B6R0.2 CC(=O)CC(C)C 044985 [1,1,0,0,0,0|1,0,0]=3 394 B6R0.2 CC(=O)CC(C)C 102383 [1,1,0,0,0,0|1,0,0]=3 395 B6R0.2 CC(=O)CC(N)=O 444419 [1,1,0,0,0,0|2,0,0]=4 396 B6R0.2 CC(=O)NC(C)C 208609 [1,1,0,0,0,0|2,0,0]=4 397 B6R0.2 CC(=O)OC(C)=O 035908 [1,1,0,0,0,0|2,0,0]=4 398 B6R0.2 CC(=O)OC(C)=O 099749 [1,1,0,0,0,0|2,0,0]=4 399 B6R0.2 CC(=O)OC(C)C 099370 [1,1,0,0,0,0|2,0,0]=4 400 B6R0.2 CC(=O)[CH-]C(C)=O 450501 [1,1,0,0,0,0|1,0,1]=4 401 B6R0.2 CC(=O)\C=C(\C)[O-] 095827 [1,1,0,0,0,0|1,0,1]=4 402 B6R0.2 CC(=O)\C=C(\C)[O-] 102213 [1,1,0,0,0,0|1,0,1]=4 403 B6R0.2 CC(=O)\C=C(\C)[O-] 103716 [1,1,0,0,0,0|1,0,1]=4 404 B6R0.2 CC(=O)\C=C(\C)[O-] 103741 [1,1,0,0,0,0|1,0,1]=4 405 B6R0.2 CC(=O)\C=C(\C)[O-] 415350 [1,1,0,0,0,0|1,0,1]=4 406 B6R0.2 CC(=O)\C=C(\C)[O-] 494110 [1,1,0,0,0,0|1,0,1]=4 407 B6R0.2 CC(C)=CC(=O)O 208603 [1,1,0,0,0,0|1,0,1]=4 408 B6R0.2 CC(C)CC(=O)Cl 520885 [1,1,0,0,0,0|2,0,0]=4 409 B6R0.2 CC(C)CC(=O)O 242835 [1,1,0,0,0,0|1,0,0]=3 410 B6R0.2 CC(C)CC(N)=O 342138 [1,1,0,0,0,0|2,0,0]=4 411 B6R0.2 CC(N)CC(=O)O 208617 [1,1,0,0,0,0|1,0,0]=3 412 B6R0.2 CN(C)CC(=O)O 044353 [1,1,0,0,0,0|1,0,0]=3 413 B6R0.2 CN(C)CC(=O)O 216339 [1,1,0,0,0,0|1,0,0]=3 414 B6R0.2 C[C@@H](N)CC(=O)O 034436 [1,1,0,0,0,0|1,0,0]=3 415 B6R0.2 C[C@@H](N)CC(=O)O 078594 [1,1,0,0,0,0|1,0,0]=3 416 B6R0.2 O=C(O)CC(=O)O 020000 [1,1,0,0,0,0|2,0,0]=4 417 B6R0.3 CC(CN)C(=O)O 226386 [1,1,0,0,0,0|2,0,0]=4 418 B6R0.3 CCC(=O)C(C)=O 464570 [1,1,0,0,0,0|1,0,1]=4 419 B6R0.3 CCC(Br)C(=O)Br 241269 [1,1,0,0,0,0|2,0,0]=4 420 B6R0.3 CCC(Br)C(=O)O 242857 [1,1,0,0,0,0|1,0,0]=3 421 B6R0.3 CCC(C)C(=O)Cl 102938 [1,1,0,0,0,0|2,0,0]=4 422 B6R0.3 CCC(C)C(=O)O 155900 [1,1,0,0,0,0|1,0,0]=3 423 B6R0.3 CCC(C)C(N)=O 102996 [1,1,0,0,0,0|2,0,0]=4 424 B6R0.3 CCC(N)C(=O)O M01290 [1,1,0,0,0,0|1,0,0]=3 425 B6R0.3 CC[C@@H](N)C(=O)O 044880 [1,1,0,0,0,0|1,0,0]=3 426 B6R0.3 CC[C@H](N)C(=O)O 024718 [1,1,0,0,0,0|1,0,0]=3 427 B6R0.3 CNC(=O)C(=O)O 023479 [1,1,0,0,0,0|1,0,1]=4 428 B6R0.3 CNC(C)C(=O)O 075290 [1,1,0,0,0,0|1,0,0]=3 429 B6R0.3 CN[C@@H](C)C(=O)O 075289 [1,1,0,0,0,0|1,0,0]=3 430 B6R0.3 CN[C@H](C)C(=O)O 075291 [1,1,0,0,0,0|1,0,0]=3 431 B6R0.3 COC(=O)C(C)=O 094169 [1,1,0,0,0,0|0,1,1]=4 432 B6R0.3 CON(C)C(C)=O 153700 [1,1,0,0,0,0|1,1,0]=4 433 B6R0.3 C[C@@H](CN)C(=O)O 215235 [1,1,0,0,0,0|2,0,0]=4 434 B6R0.3 C\C=C(/C)C(=O)O 099810 [1,1,0,0,0,0|1,0,1]=4 435 B6R0.3 NC(CO)C(=O)O 093750 [1,1,0,0,0,0|2,0,0]=4 436 B6R0.3 NC(CS)C(=O)O 241173 [1,1,0,0,0,0|2,0,0]=4 437 B6R0.3 NC[C@H](O)C(=O)O 222535 [1,1,0,0,0,0|2,0,0]=4 438 B6R0.3 N[C@@H](CO)C(=O)O 043859 [1,1,0,0,0,0|2,0,0]=4 439 B6R0.3 N[C@@H](CS)C(=O)O 093727 [1,1,0,0,0,0|2,0,0]=4 440 B6R0.3 N[C@@H](CS)C(=O)O 102087 [1,1,0,0,0,0|2,0,0]=4 441 B6R0.3 N[C@@H](CS)C(=O)O 318726 [1,1,0,0,0,0|2,0,0]=4 442 B6R0.3 N[C@@H](CS)C(=O)O M03086 [1,1,0,0,0,0|2,0,0]=4 443 B6R0.3 N[C@H](CO)C(=O)O 011887 [1,1,0,0,0,0|2,0,0]=4 444 B6R0.3 N[C@H](CS)C(=O)O 036386 [1,1,0,0,0,0|2,0,0]=4 445 B6R0.3 N[C@H](CS)C(=O)O 049424 [1,1,0,0,0,0|2,0,0]=4 446 B6R0.3 O=C(O)C(Br)CBr 077984 [1,1,0,0,0,0|2,0,0]=4 447 B6R0.3 O=C(O)C(O)CO 143500 [1,1,0,0,0,0|2,0,0]=4 448 B6R0.4 C#CCCC(=O)O 164204 [1,1,0,0,0,0|1,0,1]=4 449 B6R0.4 C#CCNC(C)=O 471787 [1,1,0,0,0,0|1,0,1]=4 450 B6R0.4 C#CCOC(C)=O 167000 [1,1,0,0,0,0|1,0,1]=4 451 B6R0.4 C(CC)=CC(=O)O 001396 [1,1,0,0,0,0|1,0,1]=4 452 B6R0.4 C=C(C)CNCC 098963 [1,1,0,0,0,0|2,0,0]=4 453 B6R0.4 C=CCCC(=O)O 002777 [1,1,0,0,0,0|1,0,1]=4 454 B6R0.4 C=CCCC(C)=O 358446 [1,1,0,0,0,0|1,0,1]=4 455 B6R0.4 C=CCNC(C)=O 103870 [1,1,0,0,0,0|1,0,1]=4 456 B6R0.4 C=CCOC(C)=O 099570 [1,1,0,0,0,0|1,0,1]=4 457 B6R0.4 CC(=O)CCCCl 326218 [1,1,0,0,0,0|1,0,0]=3 458 B6R0.4 CC(=O)CCCO 093373 [1,1,0,0,0,0|1,0,0]=3 459 B6R0.4 CC(=O)NCCN 226270 [1,1,0,0,0,0|2,0,0]=4 460 B6R0.4 CC(=O)NCCO 094790 [1,1,0,0,0,0|2,0,0]=4 461 B6R0.4 CC(=O)NCCS 106473 [1,1,0,0,0,0|2,0,0]=4 462 B6R0.4 CC(=O)OCCBr 024963 [1,1,0,0,0,0|2,0,0]=4 463 B6R0.4 CC(=O)OCCO 046708 [1,1,0,0,0,0|2,0,0]=4 464 B6R0.4 CCC#CC(=O)O 164200 [1,1,0,0,0,0|1,0,1]=4 465 B6R0.4 CCCCC(=O)Cl 099590 [1,1,0,0,0,0|2,0,0]=4 466 B6R0.4 CCCCC(=O)O 066625 [1,1,0,0,0,0|1,0,0]=3 467 B6R0.4 CCCCC(C)=O 098350 [1,1,0,0,0,0|1,0,0]=3 468 B6R0.4 CCCCC(N)=O 176500 [1,1,0,0,0,0|2,0,0]=4 469 B6R0.4 CCCNC(C)=O 099232 [1,1,0,0,0,0|1,0,0]=3 470 B6R0.4 CCCOC(C)=O 104128 [1,1,0,0,0,0|1,0,0]=3 471 B6R0.4 CCOCC(=O)O 461062 [1,1,0,0,0,0|0,1,0]=3 472 B6R0.4 CCSCC(=O)O 001760 [1,1,0,0,0,0|0,0,0]=2 473 B6R0.4 COCCC(=O)Cl 014676 [1,1,0,0,0,0|1,1,0]=4 474 B6R0.4 COCCC(=O)O 091199 [1,1,0,0,0,0|0,1,0]=3 475 B6R0.4 COCCC(N)=O 091205 [1,1,0,0,0,0|1,1,0]=4 476 B6R0.4 CO\C=C\C(C)=O 099154 [1,1,0,0,0,0|0,1,1]=4 477 B6R0.4 CSCCC(=O)O 013666 [1,1,0,0,0,0|0,0,0]=2 478 B6R0.4 NCCCC(=O)O 005047 [1,1,0,0,0,0|1,0,0]=3 479 B6R0.4 O=C(Cl)CCCBr 001349 [1,1,0,0,0,0|2,0,0]=4 480 B6R0.4 O=C(Cl)CCCCl 099540 [1,1,0,0,0,0|2,0,0]=4 481 B6R0.4 O=C(O)CCCBr 043390 [1,1,0,0,0,0|1,0,0]=3 482 B6R0.4 O=C([O-])CNCO 226097 [1,1,0,0,0,0|1,0,1]=4 483 B6R0.4 O=CCCC(=O)O 103323 [1,1,0,0,0,0|1,0,1]=4 484 B6R0.5 CCCP(=O)(O)O 102644 [1,1,0,0,0,0|2,0,0]=4 485 B6R0.6 CNCCCOC 309894 [1,1,0,0,0,0|1,0,1]=4 486 B6R0.6 COCCCCBr 079657 [1,1,0,0,0,0|1,0,1]=4 487 B6R0.6 COCCCCO 236682 [1,1,0,0,0,0|1,0,1]=4 488 B6R0.6 CSCCCCO 035889 [1,1,0,0,0,0|1,0,1]=4 489 B6R0.6 C\C=C\CCCO 433438 [1,1,0,0,0,0|2,0,0]=4 490 B6R0.8 COP(=O)(Cl)OC 104690 [1,1,0,0,0,0|1,1,0]=4 491 B6R0.8 COP(=O)(O)OC 239785 [1,1,0,0,0,0|1,1,0]=4 492 B6R0.8 COS(=O)(=O)OC 098977 [1,1,0,0,0,0|1,1,0]=4 493 B6R0.9 CCC(C=O)CC 245909 [1,1,0,0,0,0|1,0,1]=4 494 B6R0.9 CCC(CN)OC 041816 [1,1,0,0,0,0|1,0,1]=4 495 B6R0.9 CCN(C=O)CC 049814 [1,1,0,0,0,0|2,0,0]=4 496 B6R0.9 COC(C=O)OC 105790 [1,1,0,0,0,0|0,1,1]=4 497 B8R0.2 COC(=O)C(Br)C(C)C 078833 [0,2,0,0,0,0|1,0,0]=3 498 B8R0.2 COC(=O)C(Cl)C(C)=O 094734 [0,2,0,0,0,0|1,0,0]=3 499 B8R0.2 COC(=O)C(N)C(C)C M03137 [0,2,0,0,0,0|1,0,0]=3 500 B8R0.2 COC(=O)[C@@H](N)C(C)C 003820 [0,2,0,0,0,0|1,0,0]=3 501 B8R0.2 COC(=O)[C@@H](N)[C@@H](C)O M02985 [0,2,0,0,0,0|1,0,0]=3 502 B8R0.2 COC(=O)[C@H](N)[C@@H](C)O 463143 [0,2,0,0,0,0|1,0,0]=3 503 B8R0.5 CC(C)OC(=O)OCCl 239635 [0,2,0,0,0,0|2,0,0]=4 504 B8R0.5 CCOC(=O)C=C(C)C 224509 [0,2,0,0,0,0|1,0,1]=4 505 B8R0.5 CCOC(=O)CC(=O)Cl 069285 [0,2,0,0,0,0|2,0,0]=4 506 B8R0.5 CCOC(=O)CC(=O)[O-] 214619 [0,2,0,0,0,0|2,0,0]=4 507 B8R0.5 CCOC(=O)CC(C)=O 044857 [0,2,0,0,0,0|1,0,0]=3 508 B8R0.5 CCOC(=O)CC(C)=O 104605 [0,2,0,0,0,0|1,0,0]=3 509 B8R0.5 CCOC(=O)CC(C)C 098989 [0,2,0,0,0,0|1,0,0]=3 510 B8R0.5 CCOC(=O)CC(C)O 093719 [0,2,0,0,0,0|1,0,0]=3 511 B8R0.5 CCOC(=O)C[C@@H](C)O 078582 [0,2,0,0,0,0|1,0,0]=3 512 B8R0.5 CCOC(=O)C[N+](=O)[O-] 002925 [0,2,0,0,0,0|2,0,0]=4 513 B8R0.5 CCOC(=O)OC(C)Cl 238068 [0,2,0,0,0,0|2,0,0]=4 514 B8R0.5 CCOC(=O)\C=C(\C)N 139000 [0,2,0,0,0,0|1,0,1]=4 515 B8R0.19 CCC(=O)CC(=O)OC 023871 [0,2,0,0,0,0|1,0,0]=3 516 B8R0.19 CCC(C)CC(=O)OC 097640 [0,2,0,0,0,0|1,0,0]=3 517 B8R0.19 COC(=O)CC(=O)OC 996204 [0,2,0,0,0,0|0,1,0]=3 518 B8R0.19 COC(=O)CN(C)C=O 215118 [0,2,0,0,0,0|1,0,0]=3 519 B8R0.19 COC(=O)OC(=O)OC 094876 [0,2,0,0,0,0|0,1,1]=4 520 B8R0.23 CC(=O)CC(=O)N(C)C 324094 [0,2,0,0,0,0|2,0,0]=4 521 B8R0.23 CC(C)CC(=O)N(C)C 371931 [0,2,0,0,0,0|2,0,0]=4 522 B8R0.23 CN(C)CC(=O)N(C)O 321581 [0,2,0,0,0,0|2,0,0]=4 523 B8R0.24 COC(=O)CC(C)(C)C 101635 [0,2,0,0,0,0|1,0,0]=3 524 B8R0.24 COC(=O)CC(C)(F)F 094478 [0,2,0,0,0,0|1,0,0]=3 525 B8R0.24 COC(=O)CS(C)(=O)=O 003762 [0,2,0,0,0,0|0,0,1]=3 526 B8R0.1 C=CCOC(=O)CC#N 099263 [0,2,0,0,0,0|2,0,0]=4 527 B8R0.1 CCCCC(=O)OCC 241120 [0,2,0,0,0,0|1,0,0]=3 528 B8R0.1 CCOC(=O)CCC#N 332295 [0,2,0,0,0,0|1,0,1]=4 529 B8R0.1 CCOC(=O)CCCBr 139400 [0,2,0,0,0,0|1,0,0]=3 530 B8R0.1 CCOC(=O)CCCI 227460 [0,2,0,0,0,0|1,0,0]=3 531 B8R0.1 CCOC(=O)CCCN 033082 [0,2,0,0,0,0|1,0,0]=3 532 B8R0.1 CCOC(=O)CN=C=O 018685 [0,2,0,0,0,0|1,0,1]=4 533 B8R0.1 CCOC(=O)CN=C=S 008963 [0,2,0,0,0,0|1,0,1]=4 534 B8R0.1 CCOC(=O)CN=[N+]=[N-] 104840 [0,2,0,0,0,0|2,0,0]=4 535 B8R0.1 CCOC(=O)CSCC 094645 [0,2,0,0,0,0|0,0,0]=2 536 B8R0.1 CCOC(=O)\C=C\CBr 358026 [0,2,0,0,0,0|1,0,1]=4 537 B8R0.3 CCCC(Br)C(=O)OC 099965 [0,2,0,0,0,0|1,0,0]=3 538 B8R0.3 CCCC(C)C(=O)OC 102877 [0,2,0,0,0,0|1,0,0]=3 539 B8R0.3 CCOC(=O)C(=O)CC 075979 [0,2,0,0,0,0|1,0,1]=4 540 B8R0.3 CCOC(=O)C(Br)CBr 044874 [0,2,0,0,0,0|2,0,0]=4 541 B8R0.3 CCOC(=O)C(Br)CC 008678 [0,2,0,0,0,0|1,0,0]=3 542 B8R0.3 CCOC(=O)C(C)C#N 050345 [0,2,0,0,0,0|2,0,0]=4 543 B8R0.3 CCOC(=O)C(C)CC 099207 [0,2,0,0,0,0|1,0,0]=3 544 B8R0.3 CCOC(=O)[C@@H](N)CS M03085 [0,2,0,0,0,0|2,0,0]=4 545 B8R0.3 COC(=O)C(Br)CCBr 044197 [0,2,0,0,0,0|1,0,0]=3 546 B8R0.3 C\C=C(/C)C(=O)OCC 104013 [0,2,0,0,0,0|1,0,1]=4 547 B8R0.3 [C@H](N)(CO)C(=O)OCC 222175 [0,2,0,0,0,0|2,0,0]=4 548 B8R0.6 C=CCCCC(=O)OC 103881 [0,2,0,0,0,0|1,0,0]=3 549 B8R0.6 CCCCCC(=O)OC 103044 [0,2,0,0,0,0|1,0,0]=3 550 B8R0.6 CCCSCC(=O)OC 095137 [0,2,0,0,0,0|0,0,0]=2 551 B8R0.6 COC(=O)CCCCBr 210250 [0,2,0,0,0,0|1,0,0]=3 552 B8R0.6 COC(=O)CCCCI 103067 [0,2,0,0,0,0|1,0,0]=3 553 B8R0.6 COC(=O)CCN=C=S 009537 [0,2,0,0,0,0|1,0,1]=4 554 B8R0.6 COC(=O)CSCC#N 095136 [0,2,0,0,0,0|0,0,0]=2 555 B8R0.8 C=C(C)C(=O)NCOC 106343 [0,2,0,0,0,0|1,1,0]=4 556 B8R0.8 CN(C)C(=O)CCCN 360246 [0,2,0,0,0,0|2,0,0]=4 557 B8R0.8 COCCC(=O)N(C)C 091209 [0,2,0,0,0,0|1,1,0]=4 558 B8R0.9 COC(=O)CCC(=O)Cl 366676 [0,2,0,0,0,0|1,0,1]=4 559 B8R0.9 COC(=O)CCC(=O)O 001779 [0,2,0,0,0,0|1,0,1]=4 560 B8R0.9 COC(=O)CCC(C)=O 099360 [0,2,0,0,0,0|1,0,0]=3 561 B8R0.9 COC(=O)CSC(C)C 095097 [0,2,0,0,0,0|0,0,0]=2 562 B8R0.9 COC(=O)\C=C\C(C)C 011190 [0,2,0,0,0,0|1,0,1]=4 563 B8R0.11 CCC\C=C(\C=O)CC 069958 [0,2,0,0,0,0|2,0,0]=4 564 B8R0.13 COC(=O)C(C)(C)CN 233971 [0,2,0,0,0,0|2,0,0]=4 565 B8R0.13 COC(=O)C(C)(C)CO 050399 [0,2,0,0,0,0|2,0,0]=4 566 B8R0.13 COC(=O)C(F)(F)CBr 099825 [0,2,0,0,0,0|2,0,0]=4 567 B8R0.20 COC(=O)C(OC)OC 001312 [0,2,0,0,0,0|0,1,0]=3 568 B6R1.2 CC1=CCCC1 103763 [1,0,0,1,0,0|2,0,0]=4 569 B6R1.2 O=C1C=CCC1 049816 [1,0,0,1,0,0|1,0,1]=4 570 B6R1.2 O=C1C=CCO1 095003 [1,0,0,1,0,0|1,0,1]=4 571 B6R1.2 O=C1CCCC1 044205 [1,0,0,1,0,0|1,0,0]=3 572 B6R1.2 O=C1CCCN1 095374 [1,0,0,1,0,0|2,0,0]=4 573 B6R1.2 O=C1CCCN1 098215 [1,0,0,1,0,0|2,0,0]=4 574 B6R1.2 O=C1CCNC1 078709 [1,0,0,1,0,0|1,0,0]=3 575 B6R1.2 O=C1CCNN1 092652 [1,0,0,1,0,0|2,0,0]=4 576 B6R1.2 O=C1CCOC1 076836 [1,0,0,1,0,0|0,1,0]=3 577 B6R1.2 O=C1CCSC1 214765 [1,0,0,1,0,0|0,0,0]=2 578 B6R1.2 O=C1CNCN1 079854 [1,0,0,1,0,0|2,0,0]=4 579 B6R1.2 O=C1CS[Ca]O1 095807 [1,0,0,1,0,0|1,0,0]=3 580 B6R1.2 O=C1NCCO1 216566 [1,0,0,1,0,0|2,0,0]=4 581 B6R1.2 O=C1OCCO1 094510 [1,0,0,1,0,0|2,0,0]=4 582 B6R1.2 O=S1CCCC1 001093 [1,0,0,1,0,0|2,0,0]=4 583 B6R1.11 CC(=O)C1CC1 005112 [1,0,0,1,0,0|1,0,0]=3 584 B6R1.11 NC(=O)C1CC1 079247 [1,0,0,1,0,0|2,0,0]=4 585 B6R1.11 O=C(Cl)C1CC1 066721 [1,0,0,1,0,0|2,0,0]=4 586 B6R1.11 O=C(O)C1CC1 009113 [1,0,0,1,0,0|1,0,0]=3 587 B6R1.1 C1=CCCCC1 094563 [1,0,0,1,0,0|2,0,0]=4 588 B6R1.1 C1=COCCC1 130700 [1,0,0,1,0,0|1,0,1]=4 589 B6R1.1 C1CCOCC1 005006 [1,0,0,1,0,0|1,0,1]=4 590 B6R1.1 C1COCCN1 043315 [1,0,0,1,0,0|1,0,1]=4 591 B6R1.1 C1COCCN1 101454 [1,0,0,1,0,0|1,0,1]=4 592 B6R1.1 C1COCCO1 044719 [1,0,0,1,0,0|0,1,1]=4 593 B6R1.1 C1COCCO1 102493 [1,0,0,1,0,0|0,1,1]=4 594 B6R1.1 C1CSCCN1 019453 [1,0,0,1,0,0|1,0,1]=4 595 B6R1.1 C1CSCCO1 001450 [1,0,0,1,0,0|0,0,1]=3 596 B6R1.1 C1CSCSC1 214605 [1,0,0,1,0,0|2,0,0]=4 597 B6R1.6 COC1CNC1 077415 [1,0,0,1,0,0|1,0,1]=4 598 B8R1.1 O=C1CC(CO)CN1 038551 [0,1,0,1,0,0|2,0,0]=4 599 B8R1.1 O=C1OCC(CO)O1 521458 [0,1,0,1,0,0|2,0,0]=4 600 B8R1.4 O=C1CCCC(=O)C1 078597 [0,1,0,1,0,0|2,0,0]=4 601 B8R1.4 O=C1CCCC(=O)O1 044731 [0,1,0,1,0,0|1,0,1]=4 602 B8R1.4 O=C1CCNC(=O)C1 044088 [0,1,0,1,0,0|2,0,0]=4 603 B8R1.4 O=C1COCC(=O)O1 053467 [0,1,0,1,0,0|0,1,1]=4 604 B8R1.18 CC1=CC(=O)OC1O 091998 [0,1,0,1,0,0|1,0,1]=4 605 B8R1.51 CC1(C)CNC(=O)C1 043825 [0,1,0,1,0,0|2,0,0]=4 606 B8R1.2 COC1=NCCCC1 008049 [0,1,0,1,0,0|2,0,0]=4 607 B8R1.2 O=CC1=CCCCC1 235736 [0,1,0,1,0,0|2,0,0]=4 608 B8R1.3 CC1CCC(=O)CC1 241022 [0,1,0,1,0,0|2,0,0]=4 609 B8R1.3 CN1CCC(=O)CC1 078184 [0,1,0,1,0,0|2,0,0]=4 610 B8R1.3 CN1CCC(=O)CC1 105797 [0,1,0,1,0,0|2,0,0]=4 611 B8R1.3 O=C1CCC(O)CC1 069093 [0,1,0,1,0,0|2,0,0]=4 612 B8R1.5 CC1CCCCC1=O 463405 [0,1,0,1,0,0|2,0,0]=4 613 B8R1.5 CN1CCCCC1=O 240152 [0,1,0,1,0,0|2,0,0]=4 614 B8R1.5 NC1CCCNC1=O 075567 [0,1,0,1,0,0|2,0,0]=4 615 B8R1.5 O=C1CCCCC1=O 123100 [0,1,0,1,0,0|2,0,0]=4 616 B8R1.5 O=C1CCCCC1Cl 235014 [0,1,0,1,0,0|2,0,0]=4 617 B8R1.22 O=C1C=CCCCC1 208633 [0,1,0,1,0,0|2,0,0]=4 618 B8R1.22 O=C1CCCCCC1 098940 [0,1,0,1,0,0|2,0,0]=4 619 B8R1.22 O=C1CCCCCN1 102927 [0,1,0,1,0,0|2,0,0]=4 620 B8R1.22 O=C1CCCCCO1 094875 [0,1,0,1,0,0|1,0,0]=3 621 B8R1.22 O=C1CCNCCN1 011670 [0,1,0,1,0,0|2,0,0]=4 622 B8R1.38 COC(=O)C1CCC1 094004 [0,1,0,1,0,0|1,0,0]=3 623 B8R1.50 CN1C(=O)CSC1=S 483266 [0,1,0,1,0,0|1,0,1]=4 624 B8R1.50 CN1CCC(Br)C1=O 067528 [0,1,0,1,0,0|2,0,0]=4 625 B8R1.50 CN1CCC(N)C1=O 048205 [0,1,0,1,0,0|2,0,0]=4 626 B8R1.50 O=C1COC(=O)C1Cl 103429 [0,1,0,1,0,0|2,0,0]=4 627 B8R1.37 CCOC(=O)C1CC1 051090 [0,1,0,1,0,0|1,0,0]=3 628 B8R1.54 CN(C)C(=O)C1CC1 069934 [0,1,0,1,0,0|2,0,0]=4 629 B8R1.8 CCOC1=NCCC1 037326 [0,1,0,1,0,0|2,0,0]=4 630 B8R1.39 COC(=O)C1(Br)CC1 043234 [0,1,0,1,0,0|1,0,0]=3 631 B8R1.39 COC(=O)C1(O)CC1 230805 [0,1,0,1,0,0|1,0,0]=3 632 B8R1.72 O=S1(=O)CCCCO1 216438 [0,1,0,1,0,0|2,0,0]=4