0 B5R1.1 C1=CCNC1 18771 [0,0,0,0,0,0|0,0,2]=2 1 B5R1.1 C1=CCNC1 29078 [0,0,0,0,0,0|0,0,2]=2 2 B5R1.1 C1=CCOC1 3987 [0,0,0,0,0,0|1,0,2]=3 3 B5R1.1 C1=CNC=C1 16729 [0,0,0,0,0,0|0,0,4]=4 4 B5R1.1 C1=CNC=N1 26201 [0,0,0,0,0,0|1,0,3]=4 5 B5R1.1 C1=CNN=C1 21409 [0,0,0,0,0,0|1,0,3]=4 6 B5R1.1 C1=COCC1 12854 [0,0,0,0,0,0|1,0,2]=3 7 B5R1.1 C1=NC=NN1 17626 [0,0,0,0,0,0|2,0,2]=4 8 B5R1.1 C1=NCCO1 24989 [0,0,0,0,0,0|1,0,2]=3 9 B5R1.1 C1=NCCO1 8622 [0,0,0,0,0,0|1,0,2]=3 10 B5R1.1 C1=NN=NN1 12846 [0,0,0,0,0,0|3,0,1]=4 11 B5R1.1 C1CCNC1 19143 [0,0,0,0,0,0|0,0,0]=0 12 B5R1.1 C1CCOC1 12766 [0,0,0,0,0,0|1,0,0]=1 13 B5R1.1 C1CSCN1 35964 [0,0,0,0,0,0|1,0,0]=1 14 B5R1.1 C1CSCN1 36265 [0,0,0,0,0,0|1,0,0]=1 15 B6R1.2 BrC1=CCCC1 29715 [0,1,0,0,0,0|1,0,1]=3 16 B6R1.2 BrC1CCOC1 26260 [0,1,0,0,0,0|1,0,0]=2 17 B6R1.2 CB1NCCO1 9360 [0,1,0,0,0,0|2,0,0]=3 18 B6R1.2 CC1=NCCC1 9412 [0,1,0,0,0,0|0,0,2]=3 19 B6R1.2 CC1=NCCN1 10179 [0,1,0,0,0,0|1,0,1]=3 20 B6R1.2 CC1CCCN1 11112 [0,1,0,0,0,0|0,0,0]=1 21 B6R1.2 CC1CCCN1 9410 [0,1,0,0,0,0|0,0,0]=1 22 B6R1.2 CC1CCCO1 10841 [0,1,0,0,0,0|1,0,0]=2 23 B6R1.2 CC1CCCS1 12832 [0,1,0,0,0,0|1,0,0]=2 24 B6R1.2 CC1CCNC1 19859 [0,1,0,0,0,0|0,0,0]=1 25 B6R1.2 CN1CCCC1 11143 [0,1,0,0,0,0|0,0,0]=1 26 B6R1.2 C[C@@H]1CCCN1 11117 [0,1,0,0,0,0|0,0,0]=1 27 B6R1.2 C[C@@H]1CCCN1 15593 [0,1,0,0,0,0|0,0,0]=1 28 B6R1.2 C[C@H]1CCCN1 11115 [0,1,0,0,0,0|0,0,0]=1 29 B6R1.2 C[C@H]1CCCN1 15594 [0,1,0,0,0,0|0,0,0]=1 30 B6R1.2 F[C@H]1CCNC1 35776 [0,1,0,0,0,0|0,0,0]=1 31 B6R1.2 NC1=NCCC1 32058 [0,1,0,0,0,0|0,0,2]=3 32 B6R1.2 NC1=NCCS1 17230 [0,1,0,0,0,0|1,0,2]=4 33 B6R1.2 NC1CCNC1 20096 [0,1,0,0,0,0|0,0,0]=1 34 B6R1.2 NC1CCNC1 30371 [0,1,0,0,0,0|0,0,0]=1 35 B6R1.2 NC1CCNC1 9196 [0,1,0,0,0,0|0,0,0]=1 36 B6R1.2 NC1CCOC1 20203 [0,1,0,0,0,0|1,0,0]=2 37 B6R1.2 NC1CCOC1 24733 [0,1,0,0,0,0|1,0,0]=2 38 B6R1.2 NN1CCCC1 4032 [0,1,0,0,0,0|0,0,0]=1 39 B6R1.2 NN1CCCC1 9801 [0,1,0,0,0,0|0,0,0]=1 40 B6R1.2 N[C@@H]1CCNC1 5728 [0,1,0,0,0,0|0,0,0]=1 41 B6R1.2 N[C@@H]1CCNC1 5730 [0,1,0,0,0,0|0,0,0]=1 42 B6R1.2 N[C@@H]1CCOC1 12612 [0,1,0,0,0,0|1,0,0]=2 43 B6R1.2 N[C@@H]1CCOC1 15496 [0,1,0,0,0,0|1,0,0]=2 44 B6R1.2 N[C@H]1CCNC1 11156 [0,1,0,0,0,0|0,0,0]=1 45 B6R1.2 N[C@H]1CCNC1 5729 [0,1,0,0,0,0|0,0,0]=1 46 B6R1.2 N[C@H]1CCOC1 15126 [0,1,0,0,0,0|1,0,0]=2 47 B6R1.2 O=C1C=CCC1 9803 [0,1,0,0,0,0|1,0,2]=4 48 B6R1.2 O=C1C=CCN1 23871 [0,1,0,0,0,0|0,0,3]=4 49 B6R1.2 O=C1CC=CC1 12654 [0,1,0,0,0,0|1,0,2]=4 50 B6R1.2 O=C1CC=NN1 23623 [0,1,0,0,0,0|1,0,2]=4 51 B6R1.2 O=C1CCCC1 30304 [0,1,0,0,0,0|1,0,0]=2 52 B6R1.2 O=C1CCCN1 19110 [0,1,0,0,0,0|0,0,1]=2 53 B6R1.2 O=C1CCNC1 21931 [0,1,0,0,0,0|0,0,1]=2 54 B6R1.2 O=C1CCOC1 15127 [0,1,0,0,0,0|1,0,1]=3 55 B6R1.2 O=C1CCSC1 5575 [0,1,0,0,0,0|1,0,1]=3 56 B6R1.2 O=C1CNCN1 23395 [0,1,0,0,0,0|1,0,1]=3 57 B6R1.2 O=C1NCCO1 8624 [0,1,0,0,0,0|1,0,1]=3 58 B6R1.2 O=C1NCCS1 14582 [0,1,0,0,0,0|1,0,1]=3 59 B6R1.2 O=S1CCCC1 12544 [0,1,0,0,0,0|1,0,0]=2 60 B6R1.2 O=S1OCCO1 1901 [0,1,0,0,0,0|3,0,0]=4 61 B6R1.2 OC1=NNCC1 44776 [0,1,0,0,0,0|1,0,1]=3 62 B6R1.2 OC1CC=CC1 29044 [0,1,0,0,0,0|1,0,1]=3 63 B6R1.2 OC1CCCC1 20387 [0,1,0,0,0,0|1,0,0]=2 64 B6R1.2 OC1CCNC1 11118 [0,1,0,0,0,0|0,0,0]=1 65 B6R1.2 OC1CCNC1 17435 [0,1,0,0,0,0|0,0,0]=1 66 B6R1.2 O[C@@H]1CCNC1 7469 [0,1,0,0,0,0|0,0,0]=1 67 B6R1.2 O[C@@H]1CCOC1 11341 [0,1,0,0,0,0|1,0,0]=2 68 B6R1.2 O[C@@H]1CCOC1 7071 [0,1,0,0,0,0|1,0,0]=2 69 B6R1.2 O[C@H]1CCNC1 14064 [0,1,0,0,0,0|0,0,0]=1 70 B6R1.2 O[C@H]1CCNC1 15695 [0,1,0,0,0,0|0,0,0]=1 71 B6R1.2 O[C@H]1CCNC1 8981 [0,1,0,0,0,0|0,0,0]=1 72 B6R1.2 O[C@H]1CCOC1 16209 [0,1,0,0,0,0|1,0,0]=2 73 B6R1.2 S=C1CCCN1 20272 [0,1,0,0,0,0|0,0,1]=2 74 B6R1.2 S=C1NCCS1 14579 [0,1,0,0,0,0|1,0,1]=3 75 B4R0.2 C#CCCO 13071 [0,0,1,0,0,0|1,0,2]=4 76 B4R0.2 C#CCOC 35042 [0,0,1,0,0,0|1,0,2]=4 77 B4R0.2 C#COCC 12592 [0,0,1,0,0,0|1,0,2]=4 78 B4R0.2 C=CCCN 10268 [0,0,1,0,0,0|0,0,2]=3 79 B4R0.2 C=CCCN 36002 [0,0,1,0,0,0|0,0,2]=3 80 B4R0.2 C=CCCO 18909 [0,0,1,0,0,0|1,0,2]=4 81 B4R0.2 C=COCC 18645 [0,0,1,0,0,0|1,0,2]=4 82 B4R0.2 CC#CCO 13061 [0,0,1,0,0,0|1,0,2]=4 83 B4R0.2 CCCCBr 3752 [0,0,1,0,0,0|1,0,0]=2 84 B4R0.2 CCCCI 3939 [0,0,1,0,0,0|1,0,0]=2 85 B4R0.2 CCN=C=O 18636 [0,0,1,0,0,0|1,0,2]=4 86 B4R0.2 CCNCC 14036 [0,0,1,0,0,0|0,0,0]=1 87 B4R0.2 CCNCC 17237 [0,0,1,0,0,0|0,0,0]=1 88 B4R0.2 CCOCCl 18683 [0,0,1,0,0,0|2,0,0]=3 89 B4R0.2 CC[B+]CC 26091 [0,0,1,0,0,0|1,0,0]=2 90 B4R0.2 CNCC#N 35842 [0,0,1,0,0,0|1,0,1]=3 91 B4R0.2 CNCCCl 35179 [0,0,1,0,0,0|1,0,0]=2 92 B4R0.2 CNCCN 4020 [0,0,1,0,0,0|1,0,0]=2 93 B4R0.2 COCC#N 28756 [0,0,1,0,0,0|1,0,2]=4 94 B4R0.2 COCCBr 2138 [0,0,1,0,0,0|2,0,0]=3 95 B4R0.2 COCCCl 1911 [0,0,1,0,0,0|2,0,0]=3 96 B4R0.2 COCCO 35138 [0,0,1,0,0,0|2,0,0]=3 97 B4R0.2 CSCCCl 35891 [0,0,1,0,0,0|2,0,0]=3 98 B4R0.2 CSCCN 19131 [0,0,1,0,0,0|1,0,0]=2 99 B4R0.2 CSCCO 10846 [0,0,1,0,0,0|2,0,0]=3 100 B4R0.2 C\C=C\CC 19602 [0,0,1,0,0,0|1,0,1]=3 101 B4R0.2 C\C=C\CO 21075 [0,0,1,0,0,0|1,0,2]=4 102 B4R0.2 ICCCI 3858 [0,0,1,0,0,0|2,0,0]=3 103 B4R0.2 N#CCCBr 25994 [0,0,1,0,0,0|1,0,2]=4 104 B4R0.2 N#CCCN 19134 [0,0,1,0,0,0|1,0,1]=3 105 B4R0.2 N#CCCO 22156 [0,0,1,0,0,0|1,0,2]=4 106 B4R0.2 NCCCBr 18801 [0,0,1,0,0,0|1,0,0]=2 107 B4R0.2 NCCCN 10839 [0,0,1,0,0,0|1,0,0]=2 108 B4R0.2 NNCCO 45109 [0,0,1,0,0,0|2,0,0]=3 109 B4R1.1 C1CNC1 22634 [0,0,0,0,1,0|0,0,0]=1 110 B6R1.1 C1=COCCC1 9508 [0,0,0,0,0,1|1,0,1]=3 111 B6R1.1 C1CCNCC1 21964 [0,0,0,0,0,1|0,0,0]=1 112 B6R1.1 C1CCNCC1 7701 [0,0,0,0,0,1|0,0,0]=1 113 B6R1.1 C1CCOCC1 9509 [0,0,0,0,0,1|1,0,0]=2 114 B6R1.1 C1CCSCC1 10562 [0,0,0,0,0,1|1,0,0]=2 115 B6R1.1 C1CNCCN1 19047 [0,0,0,0,0,1|0,0,0]=1 116 B6R1.1 C1CNCCN1 24459 [0,0,0,0,0,1|0,0,0]=1 117 B6R1.1 C1COCCN1 15002 [0,0,0,0,0,1|0,0,0]=1 118 B6R1.1 C1COCCN1 18231 [0,0,0,0,0,1|0,0,0]=1 119 B6R1.1 C1CSCCN1 15746 [0,0,0,0,0,1|0,0,0]=1 120 B6R1.1 C1SCSCS1 36144 [0,0,0,0,0,1|2,0,0]=3 121 B3R0.1 C#CCN 18842 [1,0,1,0,0,0|0,0,2]=4 122 B3R0.1 C#CCN 18845 [1,0,1,0,0,0|0,0,2]=4 123 B3R0.1 C=CCN 19133 [1,0,1,0,0,0|0,0,2]=4 124 B3R0.1 CCCI 3977 [1,0,1,0,0,0|1,0,0]=3 125 B3R0.1 CCC[S-] 35319 [1,0,1,0,0,0|1,0,0]=3 126 B3R0.1 CCNC 10275 [1,0,1,0,0,0|0,0,0]=2 127 B3R0.1 CCNN 16833 [1,0,1,0,0,0|1,0,0]=3 128 B3R0.1 CCON 35706 [1,0,1,0,0,0|1,0,0]=3 129 B3R0.1 CC[Mg]Br 23799 [1,0,1,0,0,0|2,0,0]=4 130 B3R0.1 CNC=O 35283 [1,0,1,0,0,0|1,0,1]=4 131 B3R0.1 CNOC 25934 [1,0,1,0,0,0|1,0,0]=3 132 B3R0.1 COCBr 23167 [1,0,1,0,0,0|2,0,0]=4 133 B3R0.1 CSSC 9665 [1,0,1,0,0,0|2,0,0]=4 134 B3R0.1 NCCBr 32344 [1,0,1,0,0,0|1,0,0]=3 135 B3R0.1 NCCF 19132 [1,0,1,0,0,0|1,0,0]=3 136 B3R0.1 NCCO 24767 [1,0,1,0,0,0|1,0,0]=3 137 B3R0.1 SCCS 12844 [1,0,1,0,0,0|2,0,0]=4 138 B5R0.1 C#CCC(C)O 26123 [0,1,1,0,0,0|1,0,1]=4 139 B5R0.1 CC(=O)NCO 11062 [0,1,1,0,0,0|1,0,1]=4 140 B5R0.1 CC(Br)CCBr 3866 [0,1,1,0,0,0|1,0,0]=3 141 B5R0.1 CC(C)CCI 3950 [0,1,1,0,0,0|1,0,0]=3 142 B5R0.1 CC(C)CNN 18739 [0,1,1,0,0,0|1,0,0]=3 143 B5R0.1 CC(N)CCO 29198 [0,1,1,0,0,0|1,0,0]=3 144 B5R0.1 CCCB(O)O 6019 [0,1,1,0,0,0|2,0,0]=4 145 B5R0.1 CCCC(=N)N 16315 [0,1,1,0,0,0|0,0,1]=3 146 B5R0.1 CCCC(=O)Cl 13241 [0,1,1,0,0,0|1,0,1]=4 147 B5R0.1 CCCC(C)N 26317 [0,1,1,0,0,0|0,0,0]=2 148 B5R0.1 CCC[C@@H](C)O 6721 [0,1,1,0,0,0|1,0,0]=3 149 B5R0.1 CCC[C@H](C)O 6719 [0,1,1,0,0,0|1,0,0]=3 150 B5R0.1 CCNC(C)C 10283 [0,1,1,0,0,0|0,0,0]=2 151 B5R0.1 CCOC(C)=N 2020 [0,1,1,0,0,0|1,0,1]=4 152 B5R0.1 CCSC(C)=S 12459 [0,1,1,0,0,0|1,0,1]=4 153 B5R0.1 CN(C)CC=O 26115 [0,1,1,0,0,0|1,0,1]=4 154 B5R0.1 CN(C)CCS 35662 [0,1,1,0,0,0|1,0,0]=3 155 B5R0.1 CNCC(=O)O 10995 [0,1,1,0,0,0|1,0,1]=4 156 B5R0.1 COCC(C)O 1904 [0,1,1,0,0,0|1,0,0]=3 157 B5R0.1 COC[C@@H](C)O 6714 [0,1,1,0,0,0|1,0,0]=3 158 B5R0.1 COC[C@H](C)O 6715 [0,1,1,0,0,0|1,0,0]=3 159 B5R0.1 C[C@@H](O)CCO 6724 [0,1,1,0,0,0|1,0,0]=3 160 B5R0.1 C[C@H](O)CCO 6722 [0,1,1,0,0,0|1,0,0]=3 161 B5R0.1 NCCC(=O)O 10996 [0,1,1,0,0,0|1,0,1]=4 162 B5R0.1 NCCC(N)=O 18936 [0,1,1,0,0,0|1,0,1]=4 163 B5R0.2 BrCCCCBr 3870 [0,1,1,0,0,0|1,0,0]=3 164 B5R0.2 C#CCCCC 13057 [0,1,1,0,0,0|1,0,0]=3 165 B5R0.2 C#CCCCCl 34956 [0,1,1,0,0,0|1,0,1]=4 166 B5R0.2 C#CCCCO 2025 [0,1,1,0,0,0|1,0,1]=4 167 B5R0.2 CCC#CCBr 35958 [0,1,1,0,0,0|1,0,1]=4 168 B5R0.2 CCCC#CO 13063 [0,1,1,0,0,0|1,0,1]=4 169 B5R0.2 CCCCCI 3960 [0,1,1,0,0,0|1,0,0]=3 170 B5R0.2 CCCNCC 10270 [0,1,1,0,0,0|0,0,0]=2 171 B5R0.2 CCOCCBr 12476 [0,1,1,0,0,0|1,0,0]=3 172 B5R0.2 CCOCCCl 1932 [0,1,1,0,0,0|1,0,0]=3 173 B5R0.2 CNCCCN 26279 [0,1,1,0,0,0|0,0,0]=2 174 B5R0.2 CNCCCO 30456 [0,1,1,0,0,0|0,0,0]=2 175 B5R0.2 CNCCNC 31976 [0,1,1,0,0,0|0,0,0]=2 176 B5R0.2 COCCC#N 24839 [0,1,1,0,0,0|0,0,2]=4 177 B5R0.2 COCCC=O 24309 [0,1,1,0,0,0|1,0,1]=4 178 B5R0.2 COCCCBr 11240 [0,1,1,0,0,0|1,0,0]=3 179 B5R0.2 COCCCCl 18632 [0,1,1,0,0,0|1,0,0]=3 180 B5R0.2 COCCCN 16804 [0,1,1,0,0,0|0,0,0]=2 181 B5R0.2 COCCCO 1936 [0,1,1,0,0,0|1,0,0]=3 182 B5R0.2 COCCOC 18652 [0,1,1,0,0,0|1,0,0]=3 183 B5R0.2 ClCCCCBr 36136 [0,1,1,0,0,0|1,0,0]=3 184 B5R0.2 ICCCCI 3842 [0,1,1,0,0,0|1,0,0]=3 185 B5R0.2 N#CCCCBr 28726 [0,1,1,0,0,0|0,0,2]=4 186 B5R0.2 N#CCCCCl 26537 [0,1,1,0,0,0|0,0,2]=4 187 B5R0.2 NCCCCN 25424 [0,1,1,0,0,0|0,0,0]=2 188 B5R0.2 NC\C=C\CCl 25442 [0,1,1,0,0,0|0,0,2]=4 189 B5R0.2 OCCCCCl 17292 [0,1,1,0,0,0|1,0,0]=3 190 B5R0.2 OCCCCCl 23235 [0,1,1,0,0,0|1,0,0]=3 191 B5R0.3 C#CC(O)CC 26391 [0,1,1,0,0,0|1,0,1]=4 192 B5R0.3 CCC(N)CO 14779 [0,1,1,0,0,0|1,0,0]=3 193 B5R0.3 CCP(Cl)CC 6480 [0,1,1,0,0,0|0,1,0]=3 194 B5R0.3 CC[C@@H](O)CO 14093 [0,1,1,0,0,0|1,0,0]=3 195 B5R0.3 CC[C@H](C)C#N 32183 [0,1,1,0,0,0|0,0,2]=4 196 B5R0.3 CC[C@H](C)CN 16256 [0,1,1,0,0,0|0,0,0]=2 197 B5R0.3 CC[C@H](O)CO 14096 [0,1,1,0,0,0|1,0,0]=3 198 B5R0.3 COC(=O)CN 10899 [0,1,1,0,0,0|1,0,1]=4 199 B5R0.3 CO[C@@H](C)CN 17733 [0,1,1,0,0,0|1,0,0]=3 200 B5R0.3 CO[C@@H](C)CN 17747 [0,1,1,0,0,0|1,0,0]=3 201 B5R0.3 CO[C@@H](C)CO 26646 [0,1,1,0,0,0|2,0,0]=4 202 B5R0.3 CO[C@H](C)CN 17734 [0,1,1,0,0,0|1,0,0]=3 203 B5R0.3 CO[C@H](C)CN 17748 [0,1,1,0,0,0|1,0,0]=3 204 B5R0.3 NC(CO)CO 11931 [0,1,1,0,0,0|2,0,0]=4 205 B5R0.3 NC[C@@H](O)CO 5711 [0,1,1,0,0,0|1,0,0]=3 206 B5R0.3 NC[C@H](O)CCl 34211 [0,1,1,0,0,0|1,0,0]=3 207 B5R0.3 NC[C@H](O)CO 5712 [0,1,1,0,0,0|1,0,0]=3 208 B5R0.3 OC(CCl)CCl 5871 [0,1,1,0,0,0|2,0,0]=4 209 B5R0.3 OCC(O)CCl 21311 [0,1,1,0,0,0|2,0,0]=4 210 B5R0.3 OCC(O)CO 16092 [0,1,1,0,0,0|2,0,0]=4 211 B5R0.3 OC[C@@H](O)CCl 5741 [0,1,1,0,0,0|2,0,0]=4 212 B5R0.3 OC[C@H](O)CCl 5740 [0,1,1,0,0,0|2,0,0]=4 213 B5R1.2 BrC1COC1 35713 [0,1,0,0,1,0|1,0,0]=3 214 B5R1.2 FC1CNC1 10162 [0,1,0,0,1,0|0,0,0]=2 215 B5R1.2 FC1CNC1 24864 [0,1,0,0,1,0|0,0,0]=2 216 B5R1.2 IC1COC1 29373 [0,1,0,0,1,0|1,0,0]=3 217 B5R1.2 NC1CCC1 11047 [0,1,0,0,1,0|0,0,0]=2 218 B5R1.2 NC1CCC1 35736 [0,1,0,0,1,0|0,0,0]=2 219 B5R1.2 NC1COC1 20414 [0,1,0,0,1,0|1,0,0]=3 220 B5R1.2 O=C1CCC1 9021 [0,1,0,0,1,0|0,0,1]=3 221 B5R1.2 O=C1CCO1 2546 [0,1,0,0,1,0|1,0,1]=4 222 B5R1.2 O=C1COC1 15880 [0,1,0,0,1,0|1,0,1]=4 223 B5R1.2 O=C1CSC1 25389 [0,1,0,0,1,0|1,0,1]=4 224 B5R1.2 OC1CCC1 27295 [0,1,0,0,1,0|0,0,0]=2 225 B5R1.2 OC1CNC1 10157 [0,1,0,0,1,0|0,0,0]=2 226 B5R1.2 OC1CNC1 12930 [0,1,0,0,1,0|0,0,0]=2 227 B5R1.2 OC1COC1 17367 [0,1,0,0,1,0|1,0,0]=3 228 B7R1.3 BrC1=CCCCC1 29716 [0,1,0,0,0,1|1,0,0]=3 229 B7R1.3 BrC1CCCCN1 6734 [0,1,0,0,0,1|0,0,0]=2 230 B7R1.3 BrC1CCCNC1 6733 [0,1,0,0,0,1|0,0,0]=2 231 B7R1.3 BrC1CCNCC1 9060 [0,1,0,0,0,1|0,0,0]=2 232 B7R1.3 BrC1CCOCC1 13108 [0,1,0,0,0,1|1,0,0]=3 233 B7R1.3 CC1CCCCN1 7704 [0,1,0,0,0,1|0,0,0]=2 234 B7R1.3 CC1CCCNC1 7705 [0,1,0,0,0,1|0,0,0]=2 235 B7R1.3 CC1CCNCC1 7707 [0,1,0,0,0,1|0,0,0]=2 236 B7R1.3 CC1CNCCN1 8560 [0,1,0,0,0,1|0,0,0]=2 237 B7R1.3 CC1CNCCO1 14222 [0,1,0,0,0,1|0,0,0]=2 238 B7R1.3 CC1COCCN1 14221 [0,1,0,0,0,1|0,0,0]=2 239 B7R1.3 CC1COCCN1 17245 [0,1,0,0,0,1|0,0,0]=2 240 B7R1.3 CN1CCCCC1 7703 [0,1,0,0,0,1|0,0,0]=2 241 B7R1.3 CN1CCNCC1 15033 [0,1,0,0,0,1|0,0,0]=2 242 B7R1.3 CN1CCNCC1 8561 [0,1,0,0,0,1|0,0,0]=2 243 B7R1.3 CN1CCOCC1 17627 [0,1,0,0,0,1|0,0,0]=2 244 B7R1.3 CN1CCOCC1 18300 [0,1,0,0,0,1|0,0,0]=2 245 B7R1.3 C[C@@H]1CCCCN1 14248 [0,1,0,0,0,1|0,0,0]=2 246 B7R1.3 C[C@@H]1CNCCN1 13111 [0,1,0,0,0,1|0,0,0]=2 247 B7R1.3 C[C@@H]1CNCCN1 15034 [0,1,0,0,0,1|0,0,0]=2 248 B7R1.3 C[C@@H]1CNCCO1 15013 [0,1,0,0,0,1|0,0,0]=2 249 B7R1.3 C[C@@H]1CNCCO1 17029 [0,1,0,0,0,1|0,0,0]=2 250 B7R1.3 C[C@@H]1COCCN1 11363 [0,1,0,0,0,1|0,0,0]=2 251 B7R1.3 C[C@@H]1COCCN1 17244 [0,1,0,0,0,1|0,0,0]=2 252 B7R1.3 C[C@H]1CCCCN1 15597 [0,1,0,0,0,1|0,0,0]=2 253 B7R1.3 C[C@H]1CNCCN1 15035 [0,1,0,0,0,1|0,0,0]=2 254 B7R1.3 C[C@H]1CNCCO1 11359 [0,1,0,0,0,1|0,0,0]=2 255 B7R1.3 C[C@H]1CNCCO1 17028 [0,1,0,0,0,1|0,0,0]=2 256 B7R1.3 C[C@H]1COCCN1 11364 [0,1,0,0,0,1|0,0,0]=2 257 B7R1.3 C[C@H]1COCCN1 17226 [0,1,0,0,0,1|0,0,0]=2 258 B7R1.3 ClC1CCCCN1 6738 [0,1,0,0,0,1|0,0,0]=2 259 B7R1.3 ClC1CCNCC1 30446 [0,1,0,0,0,1|0,0,0]=2 260 B7R1.3 ClC1CCNCC1 6744 [0,1,0,0,0,1|0,0,0]=2 261 B7R1.3 ClC1CCOCC1 36112 [0,1,0,0,0,1|1,0,0]=3 262 B7R1.3 FC1CCCNC1 24370 [0,1,0,0,0,1|0,0,0]=2 263 B7R1.3 FC1CCNCC1 44985 [0,1,0,0,0,1|0,0,0]=2 264 B7R1.3 F[C@@H]1CCCNC1 24371 [0,1,0,0,0,1|0,0,0]=2 265 B7R1.3 F[C@H]1CCCNC1 24372 [0,1,0,0,0,1|0,0,0]=2 266 B7R1.3 IC1CCOCC1 44921 [0,1,0,0,0,1|1,0,0]=3 267 B7R1.3 NC1CCCCN1 6729 [0,1,0,0,0,1|0,0,0]=2 268 B7R1.3 NC1CCCNC1 6731 [0,1,0,0,0,1|0,0,0]=2 269 B7R1.3 NC1CCCNC1 6755 [0,1,0,0,0,1|0,0,0]=2 270 B7R1.3 NC1CCCOC1 20424 [0,1,0,0,0,1|1,0,0]=3 271 B7R1.3 NC1CCNCC1 6727 [0,1,0,0,0,1|0,0,0]=2 272 B7R1.3 NC1CCNCC1 7722 [0,1,0,0,0,1|0,0,0]=2 273 B7R1.3 NC1CCOCC1 22240 [0,1,0,0,0,1|1,0,0]=3 274 B7R1.3 NC1CCOCC1 26069 [0,1,0,0,0,1|1,0,0]=3 275 B7R1.3 NC1CCOCC1 9558 [0,1,0,0,0,1|1,0,0]=3 276 B7R1.3 NC1CCOCC1 9675 [0,1,0,0,0,1|1,0,0]=3 277 B7R1.3 NC1CCSCC1 18748 [0,1,0,0,0,1|1,0,0]=3 278 B7R1.3 NN1CCCCC1 23024 [0,1,0,0,0,1|0,0,0]=2 279 B7R1.3 NN1CCCCC1 23261 [0,1,0,0,0,1|0,0,0]=2 280 B7R1.3 NN1CCOCC1 14486 [0,1,0,0,0,1|0,0,0]=2 281 B7R1.3 N[C@@H]1CCCNC1 3013 [0,1,0,0,0,1|0,0,0]=2 282 B7R1.3 N[C@@H]1CCCOC1 19625 [0,1,0,0,0,1|1,0,0]=3 283 B7R1.3 N[C@@H]1CCCOC1 22289 [0,1,0,0,0,1|1,0,0]=3 284 B7R1.3 N[C@H]1CCCNC1 11476 [0,1,0,0,0,1|0,0,0]=2 285 B7R1.3 N[C@H]1CCCOC1 19623 [0,1,0,0,0,1|1,0,0]=3 286 B7R1.3 N[C@H]1CCCOC1 22290 [0,1,0,0,0,1|1,0,0]=3 287 B7R1.3 O=C1CCCCN1 16892 [0,1,0,0,0,1|0,0,0]=2 288 B7R1.3 O=C1CCCCO1 20208 [0,1,0,0,0,1|1,0,0]=3 289 B7R1.3 O=C1CCCNC1 24362 [0,1,0,0,0,1|0,0,0]=2 290 B7R1.3 O=C1CCCNC1 26624 [0,1,0,0,0,1|0,0,0]=2 291 B7R1.3 O=C1CCCOC1 15125 [0,1,0,0,0,1|1,0,0]=3 292 B7R1.3 O=C1CCCOC1 19912 [0,1,0,0,0,1|1,0,0]=3 293 B7R1.3 O=C1CCNCC1 6789 [0,1,0,0,0,1|0,0,0]=2 294 B7R1.3 O=C1CCNCC1 7756 [0,1,0,0,0,1|0,0,0]=2 295 B7R1.3 O=C1CCOCC1 9557 [0,1,0,0,0,1|1,0,0]=3 296 B7R1.3 O=C1CCSCC1 18603 [0,1,0,0,0,1|1,0,0]=3 297 B7R1.3 O=C1CNCCN1 23093 [0,1,0,0,0,1|0,0,1]=3 298 B7R1.3 O=C1CNCCN1 8557 [0,1,0,0,0,1|0,0,1]=3 299 B7R1.3 O=C1CNCCO1 27815 [0,1,0,0,0,1|0,0,1]=3 300 B7R1.3 O=C1COCCN1 25157 [0,1,0,0,0,1|0,0,1]=3 301 B7R1.3 O=C1COCCO1 14989 [0,1,0,0,0,1|1,0,1]=4 302 B7R1.3 O=C1NCCCN1 12422 [0,1,0,0,0,1|0,0,1]=3 303 B7R1.3 O=S1OCCCO1 21949 [0,1,0,0,0,1|2,0,0]=4 304 B7R1.3 OC1CCCCN1 6787 [0,1,0,0,0,1|0,0,0]=2 305 B7R1.3 OC1CCCNC1 6782 [0,1,0,0,0,1|0,0,0]=2 306 B7R1.3 OC1CCCNC1 6818 [0,1,0,0,0,1|0,0,0]=2 307 B7R1.3 OC1CCCOC1 20064 [0,1,0,0,0,1|1,0,0]=3 308 B7R1.3 OC1CCNCC1 6780 [0,1,0,0,0,1|0,0,0]=2 309 B7R1.3 OC1CCNCC1 7714 [0,1,0,0,0,1|0,0,0]=2 310 B7R1.3 OC1CCOCC1 10170 [0,1,0,0,0,1|1,0,0]=3 311 B7R1.3 O[C@@H]1CCCNC1 11310 [0,1,0,0,0,1|0,0,0]=2 312 B7R1.3 O[C@@H]1CCCNC1 24363 [0,1,0,0,0,1|0,0,0]=2 313 B7R1.3 O[C@@H]1CCCOC1 24398 [0,1,0,0,0,1|1,0,0]=3 314 B7R1.3 O[C@H]1CCCNC1 11309 [0,1,0,0,0,1|0,0,0]=2 315 B7R1.3 O[C@H]1CCCNC1 24364 [0,1,0,0,0,1|0,0,0]=2 316 B7R1.3 O[C@H]1CCCOC1 24399 [0,1,0,0,0,1|1,0,0]=3 317 B7R1.3 [O-]B1OCCCO1 44993 [0,1,0,0,0,1|2,0,0]=4 318 B7R1.1 BrCC1CCCC1 3104 [0,2,0,0,0,0|1,0,0]=3 319 B7R1.1 BrCC1CCCO1 6941 [0,2,0,0,0,0|1,0,0]=3 320 B7R1.1 BrCC1CCOC1 24395 [0,2,0,0,0,0|1,0,0]=3 321 B7R1.1 BrCC1OCCO1 31979 [0,2,0,0,0,0|2,0,0]=4 322 B7R1.1 CCN1CCCC1 36488 [0,2,0,0,0,0|0,0,0]=2 323 B7R1.1 CNC1CCNC1 11207 [0,2,0,0,0,0|0,0,0]=2 324 B7R1.1 CNC1CCOC1 15123 [0,2,0,0,0,0|1,0,0]=3 325 B7R1.1 CNC1CCOC1 24384 [0,2,0,0,0,0|1,0,0]=3 326 B7R1.1 CN[C@@H]1CCNC1 11209 [0,2,0,0,0,0|0,0,0]=2 327 B7R1.1 CN[C@@H]1CCOC1 24382 [0,2,0,0,0,0|1,0,0]=3 328 B7R1.1 CN[C@@H]1CCOC1 24386 [0,2,0,0,0,0|1,0,0]=3 329 B7R1.1 CN[C@H]1CCNC1 11208 [0,2,0,0,0,0|0,0,0]=2 330 B7R1.1 CN[C@H]1CCOC1 24380 [0,2,0,0,0,0|1,0,0]=3 331 B7R1.1 CN[C@H]1CCOC1 24385 [0,2,0,0,0,0|1,0,0]=3 332 B7R1.1 COC1CCNC1 19858 [0,2,0,0,0,0|0,0,0]=2 333 B7R1.1 CO[C@@H]1CCNC1 14802 [0,2,0,0,0,0|0,0,0]=2 334 B7R1.1 CO[C@H]1CCNC1 14801 [0,2,0,0,0,0|0,0,0]=2 335 B7R1.1 ClCC1=NCCN1 35031 [0,2,0,0,0,0|1,0,1]=4 336 B7R1.1 ClCC1CCCO1 7061 [0,2,0,0,0,0|1,0,0]=3 337 B7R1.1 ClCC1OCCO1 31981 [0,2,0,0,0,0|2,0,0]=4 338 B7R1.1 N#CC1CCCC1 28731 [0,2,0,0,0,0|1,0,0]=3 339 B7R1.1 N#CC1CCCN1 9421 [0,2,0,0,0,0|0,0,0]=2 340 B7R1.1 N#CC1CCNC1 23030 [0,2,0,0,0,0|0,0,0]=2 341 B7R1.1 N#CC1CCOC1 35991 [0,2,0,0,0,0|1,0,0]=3 342 B7R1.1 NCC1CCCO1 6998 [0,2,0,0,0,0|1,0,0]=3 343 B7R1.1 NCC1CCNC1 11185 [0,2,0,0,0,0|0,0,0]=2 344 B7R1.1 NC[C@@H]1CCCO1 14101 [0,2,0,0,0,0|1,0,0]=3 345 B7R1.1 NC[C@@H]1CCCO1 17261 [0,2,0,0,0,0|1,0,0]=3 346 B7R1.1 NC[C@@H]1CCNC1 11186 [0,2,0,0,0,0|0,0,0]=2 347 B7R1.1 NC[C@@H]1CCOC1 20493 [0,2,0,0,0,0|1,0,0]=3 348 B7R1.1 NC[C@H]1CCCN1 16320 [0,2,0,0,0,0|0,0,0]=2 349 B7R1.1 NC[C@H]1CCCO1 7001 [0,2,0,0,0,0|1,0,0]=3 350 B7R1.1 NC[C@H]1CCNC1 11187 [0,2,0,0,0,0|0,0,0]=2 351 B7R1.1 NC[C@H]1CCOC1 20502 [0,2,0,0,0,0|1,0,0]=3 352 B7R1.1 NNC1CCCC1 16307 [0,2,0,0,0,0|1,0,0]=3 353 B7R1.1 O=CC1CCCC1 27475 [0,2,0,0,0,0|1,0,0]=3 354 B7R1.1 O=CC1CCCO1 27177 [0,2,0,0,0,0|1,0,0]=3 355 B7R1.1 OCC1CCCC1 3097 [0,2,0,0,0,0|1,0,0]=3 356 B7R1.1 OCC1CCCO1 7086 [0,2,0,0,0,0|1,0,0]=3 357 B7R1.1 OCC1CCNC1 15733 [0,2,0,0,0,0|0,0,0]=2 358 B7R1.1 OCC1CCNC1 15883 [0,2,0,0,0,0|0,0,0]=2 359 B7R1.1 OCC1CCOC1 20510 [0,2,0,0,0,0|1,0,0]=3 360 B7R1.1 OC[C@@H]1CCCN1 6910 [0,2,0,0,0,0|0,0,0]=2 361 B7R1.1 OC[C@@H]1CCCO1 26288 [0,2,0,0,0,0|1,0,0]=3 362 B7R1.1 OC[C@@H]1CCNC1 18724 [0,2,0,0,0,0|0,0,0]=2 363 B7R1.1 OC[C@H]1CCCN1 6912 [0,2,0,0,0,0|0,0,0]=2 364 B7R1.1 OC[C@H]1CCCO1 26287 [0,2,0,0,0,0|1,0,0]=3 365 B7R1.1 OC[C@H]1CCNC1 18723 [0,2,0,0,0,0|0,0,0]=2 366 B7R1.2 CC1COC(=O)C1 35360 [0,2,0,0,0,0|1,0,1]=4 367 B7R1.2 CN1CCC(=O)C1 20342 [0,2,0,0,0,0|0,0,1]=3 368 B7R1.2 CN1CCC(N)C1 15706 [0,2,0,0,0,0|0,0,0]=2 369 B7R1.2 CN1CCC(O)C1 14117 [0,2,0,0,0,0|0,0,0]=2 370 B7R1.2 CN1CC[C@@H](O)C1 13969 [0,2,0,0,0,0|0,0,0]=2 371 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,2,0,0,0,0|1,0,1]=4 372 B7R1.2 NC1CNC(=O)C1 31656 [0,2,0,0,0,0|0,0,1]=3 373 B7R1.2 N[C@@H]1CC[C@@H](O)C1 20430 [0,2,0,0,0,0|1,0,0]=3 374 B7R1.2 N[C@@H]1CC[C@@H](O)C1 23914 [0,2,0,0,0,0|1,0,0]=3 375 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,2,0,0,0,0|1,0,1]=4 376 B7R1.2 N[C@H]1CC[C@@H](O)C1 32220 [0,2,0,0,0,0|1,0,0]=3 377 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,2,0,0,0,0|1,0,1]=4 378 B7R1.2 O=C1CC(O)CO1 35886 [0,2,0,0,0,0|1,0,1]=4 379 B7R1.2 O=C1CCC(=O)N1 13765 [0,2,0,0,0,0|0,0,2]=4 380 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,2,0,0,0,0|0,0,1]=3 381 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,2,0,0,0,0|1,0,1]=4 382 B7R1.2 O=C1C[C@@H](S)CN1 26289 [0,2,0,0,0,0|0,0,1]=3 383 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,2,0,0,0,0|0,0,1]=3 384 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,2,0,0,0,0|1,0,1]=4 385 B7R1.4 BrC1=C(Br)CCC1 13714 [0,2,0,0,0,0|1,0,1]=4 386 B7R1.4 CC1CCNC1=O 18075 [0,2,0,0,0,0|0,0,1]=3 387 B7R1.4 CC1OCCC1=O 7120 [0,2,0,0,0,0|1,0,1]=4 388 B7R1.4 CC1OCCC1S 9972 [0,2,0,0,0,0|1,0,0]=3 389 B7R1.4 CN1CCCC1=O 17618 [0,2,0,0,0,0|0,0,1]=3 390 B7R1.4 F[C@@H]1CNC[C@H]1F 23640 [0,2,0,0,0,0|0,0,0]=2 391 B7R1.4 NC1CCOC1=O 6982 [0,2,0,0,0,0|1,0,1]=4 392 B7R1.4 NC1CCSC1=O 26584 [0,2,0,0,0,0|1,0,1]=4 393 B7R1.4 NN1CCCC1=O 26204 [0,2,0,0,0,0|0,0,1]=3 394 B7R1.4 N[C@@H]1CCC[C@H]1O 11874 [0,2,0,0,0,0|1,0,0]=3 395 B7R1.4 N[C@@H]1CCNC1=O 24096 [0,2,0,0,0,0|0,0,1]=3 396 B7R1.4 N[C@@H]1CCOC1=O 14743 [0,2,0,0,0,0|1,0,1]=4 397 B7R1.4 N[C@@H]1CONC1=O 5763 [0,2,0,0,0,0|1,0,1]=4 398 B7R1.4 N[C@H]1CCC[C@@H]1O 27232 [0,2,0,0,0,0|1,0,0]=3 399 B7R1.4 N[C@H]1CCOC1=O 13830 [0,2,0,0,0,0|1,0,1]=4 400 B7R1.4 O=C1NCC[C@@H]1O 26213 [0,2,0,0,0,0|0,0,1]=3 401 B7R1.4 O=C1OCCC1Br 10714 [0,2,0,0,0,0|1,0,1]=4 402 B7R1.4 O[C@H]1COC[C@H]1O 14164 [0,2,0,0,0,0|1,0,0]=3 403 B7R1.14 CC1(C)CCCN1 22249 [0,2,0,0,0,0|0,0,0]=2 404 B7R1.14 CC1(O)CCCC1 29357 [0,2,0,0,0,0|1,0,0]=3 405 B7R1.14 C[Si]1(C)CCCC1 28986 [0,2,0,0,0,0|1,0,0]=3 406 B7R1.14 FC1(F)CCNC1 9358 [0,2,0,0,0,0|0,0,0]=2 407 B7R1.14 O=S1(=O)CCCC1 35244 [0,2,0,0,0,0|1,0,0]=3 408 B7R1.14 O=S1(=O)CCCN1 23887 [0,2,0,0,0,0|1,0,0]=3 409 B7R1.14 O=S1(=O)CCCO1 25432 [0,2,0,0,0,0|2,0,0]=4 410 B5R1.3 BrCC1CC1 13771 [0,0,1,1,0,0|1,0,0]=3 411 B5R1.3 BrCC1CO1 21362 [0,0,1,1,0,0|2,0,0]=4 412 B5R1.3 CC[C@@H]1CO1 14098 [0,0,1,1,0,0|1,0,0]=3 413 B5R1.3 CC[C@H]1CO1 14100 [0,0,1,1,0,0|1,0,0]=3 414 B5R1.3 ClCC1CC1 10983 [0,0,1,1,0,0|1,0,0]=3 415 B5R1.3 ClCC1CO1 5779 [0,0,1,1,0,0|2,0,0]=4 416 B5R1.3 ClCC1CO1 5780 [0,0,1,1,0,0|2,0,0]=4 417 B5R1.3 NNC1CC1 45053 [0,0,1,1,0,0|1,0,0]=3 418 B5R1.3 O=CC1CC1 12460 [0,0,1,1,0,0|1,0,1]=4 419 B5R1.3 OCC1CC1 9773 [0,0,1,1,0,0|1,0,0]=3 420 B5R1.3 OCC1CO1 21960 [0,0,1,1,0,0|2,0,0]=4 421 B5R1.3 OC[C@@H]1CO1 5832 [0,0,1,1,0,0|2,0,0]=4 422 B5R1.3 OC[C@H]1CO1 5836 [0,0,1,1,0,0|2,0,0]=4 423 B5R1.4 CC1OC1C 35217 [0,0,1,1,0,0|1,0,0]=3 424 B7R2.13 C1NCC2CC12 18421 [0,0,0,1,0,1|0,0,0]=2 425 B7R2.13 C1OCC2OC12 26470 [0,0,0,1,0,1|1,0,0]=3 426 B7R1.24 C1CNCCNC1 8556 [0,0,0,0,0,2|0,0,0]=2 427 B7R1.24 C1CNCCOC1 25220 [0,0,0,0,0,2|0,0,0]=2