0 B5R0.2 C#CCSCC R436380 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.2 C=CCNCC PH014544 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.2 C=CCSCC S620327 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.2 C=CSCCO PH007226 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.2 CCC/C=N/O S429139 [0,0,0,0,0,0|4,0,0]=4 5 B5R0.2 CCCCSC S447420 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.2 CCCC[Hg]Cl S829617 [0,0,0,0,0,0|4,0,0]=4 7 B5R0.2 CCCNCC CDS000615 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.2 CCCOCC CDS000380 [0,0,0,0,0,0|1,1,0]=2 9 B5R0.2 CCNNCC S814563 [0,0,0,0,0,0|2,0,0]=2 10 B5R0.2 CCOCCN CDS000379 [0,0,0,0,0,0|2,1,0]=3 11 B5R0.2 CCSCCO PH011451 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.2 CNCCCBr PH013730 [0,0,0,0,0,0|4,0,0]=4 13 B5R0.2 COCCSC S698245 [0,0,0,0,0,0|4,0,0]=4 14 B5R0.2 OC/C=C/CO PH000110 [0,0,0,0,0,0|4,0,0]=4 15 B4R0.2 CCCC[NH3+] S342920 [1,0,0,0,0,0|2,0,0]=3 16 B4R0.2 CC[PbH2]CC S818542 [1,0,0,0,0,0|1,0,0]=2 17 B4R0.2 CS[PbH2]SC S549991 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.2 NCCCF CDS007794 [1,0,0,0,0,0|3,0,0]=4 19 B4R0.2 OCCCF CDS002969 [1,0,0,0,0,0|3,0,0]=4 20 B4R0.2 OCNCCl R464872 [1,0,0,0,0,0|3,0,0]=4 21 B4R0.2 SCCCN OTV000791 [1,0,0,0,0,0|3,0,0]=4 22 B6R0.1 C/C=C/[C@H](C)CC R289493 [0,1,0,0,0,0|2,0,1]=4 23 B6R0.1 C/C=C\C(C)CC R289485 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.1 CC/C=C(\C)/CC R289574 [0,1,0,0,0,0|2,0,0]=3 25 B6R0.1 CC/C=C(\C)/CC R289582 [0,1,0,0,0,0|2,0,0]=3 26 B6R0.1 CC/C=C(\C)/CO S888702 [0,1,0,0,0,0|3,0,0]=4 27 B6R0.1 CCC(=O)COC CDS024044 [0,1,0,0,0,0|3,0,0]=4 28 B6R0.1 CCC(=O)OCS PH000959 [0,1,0,0,0,0|2,1,0]=4 29 B6R0.1 CCC(C)CCN CBR00385 [0,1,0,0,0,0|3,0,0]=4 30 B6R0.1 CCCC(C)NC PH018184 [0,1,0,0,0,0|3,0,0]=4 31 B6R0.1 CCCC(N)CC CBR01120 [0,1,0,0,0,0|2,0,0]=3 32 B6R0.1 CCNC(=O)CBr CBR01984 [0,1,0,0,0,0|3,0,0]=4 33 B6R0.1 CCNC(=O)CCl TMT00299 [0,1,0,0,0,0|3,0,0]=4 34 B6R0.1 CCNC(C)CC CBR00870 [0,1,0,0,0,0|2,0,0]=3 35 B6R0.1 CCOC(=O)NC PH010865 [0,1,0,0,0,0|2,1,0]=4 36 B6R0.1 CCSC(=N)NN R163066 [0,1,0,0,0,0|3,0,0]=4 37 B6R0.1 CCSC(=O)CC CDS001498 [0,1,0,0,0,0|1,0,0]=2 38 B6R0.1 CC[C@H](N)COC PH019017 [0,1,0,0,0,0|3,0,0]=4 39 B6R0.4 CC(C)OCCN CDS000373 [0,1,0,0,0,0|2,1,0]=4 40 B6R0.4 CCC#CC(=O)C CDS000006 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.4 CCCC=C(C)C S419117 [0,1,0,0,0,0|2,0,1]=4 42 B6R0.4 CCCSC(=O)C CDS000298 [0,1,0,0,0,0|1,0,1]=3 43 B6R0.4 CCCSC(C)C S570702 [0,1,0,0,0,0|1,0,0]=2 44 B6R0.4 CCSCC(=O)C S614262 [0,1,0,0,0,0|1,0,1]=3 45 B6R0.4 CSCCC(C)C S351520 [0,1,0,0,0,0|3,0,0]=4 46 B6R0.6 C=CCSCCC S357391 [0,1,0,0,0,0|1,0,1]=3 47 B6R0.6 CCCCCSC S357952 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.6 CCCCSC#N S449814 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.6 CCCNCCC R580155 [0,1,0,0,0,0|2,0,0]=3 50 B6R0.6 CCCOCC#N PH011429 [0,1,0,0,0,0|1,1,1]=4 51 B6R0.6 CCCSCCO S408859 [0,1,0,0,0,0|1,0,0]=2 52 B6R0.6 CCOCC[Hg]Cl S564443 [0,1,0,0,0,0|2,1,0]=4 53 B6R0.6 CCSCCCO PH017932 [0,1,0,0,0,0|1,0,0]=2 54 B6R0.6 CCS[PbH2]SCC S550000 [0,1,0,0,0,0|0,0,0]=1 55 B6R0.6 FCCCCCBr CBR02103 [0,1,0,0,0,0|3,0,0]=4 56 B6R0.6 NCCOCCN CDS000024 [0,1,0,0,0,0|2,1,0]=4 57 B6R0.6 NCCSCCO S449539 [0,1,0,0,0,0|2,0,0]=3 58 B6R1.1 C1COCCN1 S503576 [0,0,0,1,0,0|2,1,0]=4 59 B6R1.1 C1COCCN1 S579327 [0,0,0,1,0,0|2,1,0]=4 60 B6R1.1 C1COCCN1 S683396 [0,0,0,1,0,0|2,1,0]=4 61 B6R1.2 CC1CCNC1 CDS003772 [0,0,0,1,0,0|2,0,0]=3 62 B6R1.2 CC1NCCS1 CDS001533 [0,0,0,1,0,0|2,0,0]=3 63 B6R1.2 CC1SCCS1 CDS001515 [0,0,0,1,0,0|2,0,0]=3 64 B6R1.2 C[C@@H]1CCNC1 CDS006861 [0,0,0,1,0,0|2,0,0]=3 65 B6R1.2 C[C@H]1CCNC1 CDS009158 [0,0,0,1,0,0|2,0,0]=3 66 B6R1.2 OC1CCCO1 CDS007077 [0,0,0,1,0,0|2,1,0]=4 67 B6R1.2 O[C@H]1CCNC1 CDS003495 [0,0,0,1,0,0|3,0,0]=4 68 B6R1.3 CNCC1CC1 CBR00064 [0,0,0,1,0,0|3,0,0]=4 69 B6R1.3 NCCC1CC1 CDS004252 [0,0,0,1,0,0|3,0,0]=4 70 B6R1.6 NCC1CCC1 CDS009558 [0,0,0,1,0,0|3,0,0]=4 71 B6R1.8 CC1OC1CO PH008155 [0,0,0,1,0,0|2,1,0]=4 72 B6R1.8 CCC1CC1N CDS012189 [0,0,0,1,0,0|3,0,0]=4 73 B3R0.1 CCCC S124796 [2,0,0,0,0,0|0,0,0]=2 74 B3R0.1 CCNC CDS013740 [2,0,0,0,0,0|1,0,0]=3 75 B3R0.1 CC[Hg]Cl S659541 [2,0,0,0,0,0|2,0,0]=4 76 B3R0.1 NCCN S573019 [2,0,0,0,0,0|2,0,0]=4 77 B3R0.1 [O-]CC[O-] R647071 [2,0,0,0,0,0|2,0,0]=4 78 B5R0.1 C=C(C)CSC S866024 [1,1,0,0,0,0|1,0,1]=4 79 B5R0.1 CC(C)CCCl S564524 [1,1,0,0,0,0|2,0,0]=4 80 B5R0.1 CNCC(C)C CDS000422 [1,1,0,0,0,0|2,0,0]=4 81 B5R0.1 COC[C@@H](C)N CDS023796 [1,1,0,0,0,0|1,1,0]=4 82 B5R0.1 COC[C@H](C)N CDS001149 [1,1,0,0,0,0|1,1,0]=4 83 B5R0.3 CCC(=O)CO R277614 [1,1,0,0,0,0|2,0,0]=4 84 B5R0.3 CCC(N)CC TMT00064 [1,1,0,0,0,0|1,0,0]=3 85 B5R0.3 CCC(O)CBr PH018186 [1,1,0,0,0,0|2,0,0]=4 86 B5R0.3 CCC(O)CN CDS000624 [1,1,0,0,0,0|2,0,0]=4 87 B5R0.3 CCN(O)CC S623067 [1,1,0,0,0,0|1,0,0]=3 88 B5R0.3 CC[Tl](Br)CC S837075 [1,1,0,0,0,0|1,0,0]=3 89 B5R0.3 CC[Tl](I)CC S837083 [1,1,0,0,0,0|1,0,0]=3 90 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,2,0,0,0,0|1,1,0]=4 91 B7R0.2 CCC(O)CC(C)C S447455 [0,2,0,0,0,0|2,0,0]=4 92 B7R0.2 CCC(O)CC(C)O PH001987 [0,2,0,0,0,0|2,0,0]=4 93 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,2,0,0,0,0|2,0,0]=4 94 B7R0.3 C=C(CC)CCCC CDS000215 [0,2,0,0,0,0|2,0,0]=4 95 B7R0.3 C=CCSC(C)CC S366307 [0,2,0,0,0,0|1,0,1]=4 96 B7R0.3 CCCCC(N)CC CDS021471 [0,2,0,0,0,0|2,0,0]=4 97 B7R0.3 CCCN[C@@H](C)CO PH014617 [0,2,0,0,0,0|2,0,0]=4 98 B7R0.3 CCCN[C@H](C)CO PH014618 [0,2,0,0,0,0|2,0,0]=4 99 B7R0.3 CCCSC(C)CC S570672 [0,2,0,0,0,0|1,0,0]=3 100 B7R0.3 CCOCC(O)CCl S379220 [0,2,0,0,0,0|1,1,0]=4 101 B7R0.3 CCSCC(O)CO R161446 [0,2,0,0,0,0|1,0,0]=3 102 B7R0.3 CCSCC(O)CO S327050 [0,2,0,0,0,0|1,0,0]=3 103 B7R0.3 CCSCS(=O)CC S697834 [0,2,0,0,0,0|0,0,1]=3 104 B7R0.5 C=C(CCC)C(C)C R289221 [0,2,0,0,0,0|2,0,0]=4 105 B7R0.5 CC/C=C(\C)/C(C)C R289558 [0,2,0,0,0,0|2,0,0]=4 106 B7R0.5 CCCC(C)C(C)O S433373 [0,2,0,0,0,0|2,0,0]=4 107 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,2,0,0,0,0|1,1,0]=4 108 B7R0.7 CCCC(Cl)CCC S563323 [0,2,0,0,0,0|2,0,0]=4 109 B7R0.7 CCCC(S)CCO CDS001520 [0,2,0,0,0,0|2,0,0]=4 110 B7R0.7 CCCS(=O)CCC S440973 [0,2,0,0,0,0|1,0,1]=4 111 B7R0.7 CCOC(=O)CCI T255378 [0,2,0,0,0,0|1,1,0]=4 112 B7R0.7 CCOC(=O)CNC PH000310 [0,2,0,0,0,0|1,1,0]=4 113 B7R0.7 CCOC(C)CCO S322008 [0,2,0,0,0,0|1,1,0]=4 114 B7R0.7 CCOC(C)CNC CBR01487 [0,2,0,0,0,0|1,1,0]=4 115 B7R0.7 CCSC(=O)SCC S189634 [0,2,0,0,0,0|0,0,0]=2 116 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,2,0,0,0,0|2,0,0]=4 117 B7R0.11 CCCC(C)(C)CC R289418 [0,2,0,0,0,0|2,0,0]=4 118 B7R0.11 CCCC(C)(O)CC S426865 [0,2,0,0,0,0|2,0,0]=4 119 B7R0.11 CCC[N+](C)(C)CC S765708 [0,2,0,0,0,0|2,0,0]=4 120 B7R0.12 CCN[C@H](CC)CO PH018891 [0,2,0,0,0,0|2,0,0]=4 121 B7R0.12 CCOC(CC)CN CBR01063 [0,2,0,0,0,0|1,1,0]=4 122 B7R0.4 CC(C)CNCCO CBR01428 [0,2,0,0,0,0|2,0,0]=4 123 B7R0.4 CC(C)CSCCO PH017930 [0,2,0,0,0,0|1,0,0]=3 124 B7R0.4 CC(C)OCCCO CBR02059 [0,2,0,0,0,0|1,1,0]=4 125 B7R0.4 CC(O)CNCCN S438324 [0,2,0,0,0,0|2,0,0]=4 126 B7R0.4 CC(O)CNCCO S361372 [0,2,0,0,0,0|2,0,0]=4 127 B7R0.4 CC/C=C/CC(C)C R289604 [0,2,0,0,0,0|2,0,0]=4 128 B7R0.4 CCC/C=C/C(C)C R289590 [0,2,0,0,0,0|2,0,0]=4 129 B7R0.4 CCC/C=C/C(C)C S369713 [0,2,0,0,0,0|2,0,0]=4 130 B7R0.4 CCCCCC(C)Cl CDS000285 [0,2,0,0,0,0|2,0,0]=4 131 B7R0.4 CCCCSC(C)C S570605 [0,2,0,0,0,0|1,0,0]=3 132 B7R0.4 CCCNC[C@@H](C)O PH016360 [0,2,0,0,0,0|2,0,0]=4 133 B7R0.4 CCCSCC(C)C S547131 [0,2,0,0,0,0|1,0,0]=3 134 B7R0.4 COCCCC(C)O S671169 [0,2,0,0,0,0|2,0,0]=4 135 B7R0.4 COCCNC(C)C CDS000174 [0,2,0,0,0,0|2,0,0]=4 136 B7R0.6 CC(C)/C=C/C(C)C R289566 [0,2,0,0,0,0|2,0,0]=4 137 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [0,2,0,0,0,0|2,0,0]=4 138 B7R0.6 CC(C)CC[C@@H](C)N S408158 [0,2,0,0,0,0|2,0,0]=4 139 B7R0.6 CC(C)CNC(C)C CBR01340 [0,2,0,0,0,0|2,0,0]=4 140 B7R0.6 CC(C)CSC(C)C S547204 [0,2,0,0,0,0|1,0,0]=3 141 B7R0.6 CC(C)NNC(C)C S764884 [0,2,0,0,0,0|2,0,0]=4 142 B7R0.6 CC(O)/C=C/C(C)O S450693 [0,2,0,0,0,0|2,0,0]=4 143 B7R0.8 CC(C)(C)SCCO R395358 [0,2,0,0,0,0|2,0,0]=4 144 B7R0.8 CCNCC(C)(C)O S373400 [0,2,0,0,0,0|2,0,0]=4 145 B7R0.1 CCCCCC[Hg]Cl S572519 [0,2,0,0,0,0|2,0,0]=4 146 B7R0.1 CCCCSCCC S367192 [0,2,0,0,0,0|1,0,0]=3 147 B7R0.1 CCCCSCCO S527408 [0,2,0,0,0,0|1,0,0]=3 148 B7R0.1 CCCNCCC#N PH017151 [0,2,0,0,0,0|2,0,0]=4 149 B7R0.1 CCCOCCCN CDS000217 [0,2,0,0,0,0|1,1,0]=4 150 B7R0.1 CCOCCCNN PH019429 [0,2,0,0,0,0|1,1,0]=4 151 B7R0.1 CCSC#CSCC S799939 [0,2,0,0,0,0|0,0,0]=2 152 B7R0.1 CCSCCSCC S347876 [0,2,0,0,0,0|0,0,0]=2 153 B7R0.1 CNCCCCCO PH007838 [0,2,0,0,0,0|2,0,0]=4 154 B7R0.1 CNCCNCCO S522449 [0,2,0,0,0,0|2,0,0]=4 155 B7R0.1 COCCCCCO PH003271 [0,2,0,0,0,0|2,0,0]=4 156 B7R0.1 COCCOCCN CDS022898 [0,2,0,0,0,0|1,1,0]=4 157 B7R0.1 COCCSCCO PH010752 [0,2,0,0,0,0|1,0,0]=3 158 B7R0.1 N#CCCSCCO S578185 [0,2,0,0,0,0|1,0,1]=4 159 B7R0.1 NCCCNCCO S446831 [0,2,0,0,0,0|2,0,0]=4 160 B7R0.1 NCCNCCCO CDS000635 [0,2,0,0,0,0|2,0,0]=4 161 B7R0.1 OCCCNCCO S408409 [0,2,0,0,0,0|2,0,0]=4 162 B5R1.3 CNC1CC1 CDS021441 [1,0,0,1,0,0|2,0,0]=4 163 B5R1.4 CC1CC1N CDS012259 [1,0,0,1,0,0|2,0,0]=4 164 B7R1.1 BrCC1CCCC1 CDS005521 [0,1,0,1,0,0|2,0,0]=4 165 B7R1.1 BrCC1CCCO1 CDS001200 [0,1,0,1,0,0|1,1,0]=4 166 B7R1.1 CCC1C=CCC1 S416223 [0,1,0,1,0,0|2,0,0]=4 167 B7R1.1 CNC1CCCC1 CDS004583 [0,1,0,1,0,0|2,0,0]=4 168 B7R1.1 CN[C@@H]1CCNC1 CDS000051 [0,1,0,1,0,0|2,0,0]=4 169 B7R1.1 CN[C@H]1CCNC1 CDS000053 [0,1,0,1,0,0|2,0,0]=4 170 B7R1.1 COC1C=CCC1 S702501 [0,1,0,1,0,0|2,0,0]=4 171 B7R1.1 COC1CCNC1 CDS009205 [0,1,0,1,0,0|2,0,0]=4 172 B7R1.1 ClCC1CCOC1 CDS022549 [0,1,0,1,0,0|1,1,0]=4 173 B7R1.1 NCC1CCCC1 SYX00193 [0,1,0,1,0,0|2,0,0]=4 174 B7R1.1 NCC1CCNC1 CDS009628 [0,1,0,1,0,0|2,0,0]=4 175 B7R1.1 OCC1CCCN1 CDS000339 [0,1,0,1,0,0|2,0,0]=4 176 B7R1.2 CC1CCC(N1)C S652032 [0,1,0,1,0,0|2,0,0]=4 177 B7R1.2 CC1CNC(=S)S1 S920002 [0,1,0,1,0,0|2,0,0]=4 178 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [0,1,0,1,0,0|2,0,0]=4 179 B7R1.3 BrC1CCSCC1 CBR02203 [0,1,0,1,0,0|1,0,0]=3 180 B7R1.3 CC1=NCCCS1 PH000571 [0,1,0,1,0,0|1,0,1]=4 181 B7R1.3 CC1CNCCO1 CDS022716 [0,1,0,1,0,0|1,1,0]=4 182 B7R1.3 CC1NCCCS1 T149675 [0,1,0,1,0,0|1,0,0]=3 183 B7R1.3 IC1=CCCCC1 PH008510 [0,1,0,1,0,0|2,0,0]=4 184 B7R1.3 NC1CCCCC1 S512877 [0,1,0,1,0,0|2,0,0]=4 185 B7R1.3 NC1CCCCC1 S669822 [0,1,0,1,0,0|2,0,0]=4 186 B7R1.3 NC1CCCCC1 S926507 [0,1,0,1,0,0|2,0,0]=4 187 B7R1.3 NC1CCCOC1 CDS009128 [0,1,0,1,0,0|1,1,0]=4 188 B7R1.3 NC1CCOCC1 CDS006264 [0,1,0,1,0,0|1,1,0]=4 189 B7R1.3 O=S1CCCSC1 S885002 [0,1,0,1,0,0|2,0,0]=4 190 B7R1.3 OC1CCCSC1 S461172 [0,1,0,1,0,0|1,0,0]=3 191 B7R1.3 SC1CCNCC1 PHB00269 [0,1,0,1,0,0|2,0,0]=4 192 B7R1.3 SC1CCOCC1 CDS023754 [0,1,0,1,0,0|1,1,0]=4 193 B7R1.4 CC1CCCC1C R289701 [0,1,0,1,0,0|2,0,0]=4 194 B7R1.4 CC1CCCC1O CDS001174 [0,1,0,1,0,0|2,0,0]=4 195 B7R1.4 CC1OCOC1C T332674 [0,1,0,1,0,0|0,2,0]=4 196 B7R1.4 NC1CCSC1=O S784036 [0,1,0,1,0,0|2,0,0]=4 197 B7R1.6 NCCC1CCC1 CBR02277 [0,1,0,1,0,0|2,0,0]=4 198 B7R1.15 CC1NC(=O)C1C T173835 [0,1,0,1,0,0|2,0,0]=4 199 B7R1.15 CC1NC(=O)C1C T173843 [0,1,0,1,0,0|2,0,0]=4 200 B7R1.21 CCCC1(CC1)N CBR00865 [0,1,0,1,0,0|2,0,0]=4 201 B7R1.22 CCC(=O)C1CC1 CDS023679 [0,1,0,1,0,0|2,0,0]=4 202 B7R1.22 CCC(N)C1CC1 CBR01739 [0,1,0,1,0,0|2,0,0]=4 203 B7R1.7 CCCNC1CC1 CBR00141 [0,1,0,1,0,0|2,0,0]=4 204 B7R1.7 CCNCC1CC1 CBR01783 [0,1,0,1,0,0|2,0,0]=4 205 B7R1.14 CC1(CCCN1)C CDS009329 [0,1,0,1,0,0|2,0,0]=4 206 B7R1.14 CC1(NCCS1)C CDS000182 [0,1,0,1,0,0|2,0,0]=4 207 B7R1.18 CC(O)C1CCC1 CDS021460 [0,1,0,1,0,0|2,0,0]=4 208 B7R1.24 C1CNCCOC1 CDS001609 [0,1,0,1,0,0|1,1,0]=4 209 B7R1.24 C1CNCCSC1 SYX00228 [0,1,0,1,0,0|1,0,0]=3