0 B6R1.1 C1=CCC=CC1 D89254 [0,0,0,0,0,0|2,0,2]=4 1 B6R1.1 C1CCOCC1 H11250 [0,0,0,0,0,0|1,0,0]=1 2 B6R1.1 C1CNCCN1 D91965 [0,0,0,0,0,0|1,0,0]=1 3 B6R1.1 C1COCCO1 D88955 [0,0,0,0,0,0|1,0,0]=1 4 B6R1.1 C1COCOC1 D89730 [0,0,0,0,0,0|2,0,0]=2 5 B7R1.3 C[C@@H]1C=CCCC1 D91429 [0,1,0,0,0,0|2,0,1]=4 6 B7R1.3 C[C@@H]1CC=CCC1 D91581 [0,1,0,0,0,0|2,0,1]=4 7 B7R1.3 C[C@H]1CCOCO1 D91290 [0,1,0,0,0,0|2,0,0]=3 8 B7R1.3 ClC1CCNCC1 F14708 [0,1,0,0,0,0|1,0,0]=2 9 B7R1.3 Cl[C@@H]1C=CCCC1 T70633 [0,1,0,0,0,0|2,0,1]=4 10 B7R1.3 FC1CCCCC1 H10408 [0,1,0,0,0,0|2,0,0]=3 11 B7R1.3 F[C@H]1CCCNC1 P18988 [0,1,0,0,0,0|1,0,0]=2 12 B7R1.3 NC1CCCCC1 D89563 [0,1,0,0,0,0|2,0,0]=3 13 B7R1.3 N[C@H]1CCCNC1 C13585 [0,1,0,0,0,0|1,0,0]=2 14 B5R0.2 C=CCOCC D88369 [0,0,1,0,0,0|1,0,1]=3 15 B5R0.2 C=COCCC A10930 [0,0,1,0,0,0|1,0,2]=4 16 B5R0.2 C=COCCCl D89212 [0,0,1,0,0,0|1,0,2]=4 17 B5R0.2 CC#CCCC D90866 [0,0,1,0,0,0|2,0,1]=4 18 B5R0.2 CC#CCCO D92016 [0,0,1,0,0,0|1,0,1]=3 19 B5R0.2 CCC#CCC D90867 [0,0,1,0,0,0|2,0,1]=4 20 B5R0.2 CCC#CCCl T72112 [0,0,1,0,0,0|2,0,1]=4 21 B5R0.2 CCCCC#N 28441 [0,0,1,0,0,0|1,0,2]=4 22 B5R0.2 CCCCCI D91072 [0,0,1,0,0,0|2,0,0]=3 23 B5R0.2 CCCCOC D91343 [0,0,1,0,0,0|1,0,0]=2 24 B5R0.2 CCCCSC T71148 [0,0,1,0,0,0|1,1,0]=3 25 B5R0.2 CCCC[NH2+]C D91287 [0,0,1,0,0,0|1,0,1]=3 26 B5R0.2 CCCOCC D90426 [0,0,1,0,0,0|1,0,0]=2 27 B5R0.2 CCCSCC H10827 [0,0,1,0,0,0|1,1,0]=3 28 B5R0.2 CCCSSC D91531 [0,0,1,0,0,0|2,1,0]=4 29 B5R0.2 CCC\C=N/O D88680 [0,0,1,0,0,0|2,0,1]=4 30 B5R0.2 CCOCCBr D95434 [0,0,1,0,0,0|1,0,0]=2 31 B5R0.2 CCOCC[NH3+] D90462 [0,0,1,0,0,0|0,0,1]=2 32 B5R0.2 CCO\C=C/Br 71052 [0,0,1,0,0,0|1,0,2]=4 33 B5R0.2 CC[Se][Se]CC T71152 [0,0,1,0,0,0|2,1,0]=4 34 B5R0.2 CC\C=C/CC D90855 [0,0,1,0,0,0|2,0,1]=4 35 B5R0.2 CC\C=C/CO 23141 [0,0,1,0,0,0|1,0,1]=3 36 B5R0.2 CC\C=C\CC D82999 [0,0,1,0,0,0|2,0,1]=4 37 B5R0.2 CSCCC=O A10691 [0,0,1,0,0,0|2,1,0]=4 38 B5R0.2 C\C=C/OCC D90589 [0,0,1,0,0,0|1,0,2]=4 39 B5R0.2 C\C=C\CCC D90853 [0,0,1,0,0,0|2,0,1]=4 40 B5R0.2 N#CCCCO D77639 [0,0,1,0,0,0|2,0,1]=4 41 B5R0.2 NCC#CCCl AT17756 [0,0,1,0,0,0|2,0,1]=4 42 B5R0.2 SCCCCS D88698 [0,0,1,0,0,0|2,1,0]=4 43 B7R1.24 C1=CCCCCC1 D89286 [0,0,0,0,0,1|2,0,0]=3 44 B7R1.24 C1CCCCCC1 D89252 [0,0,0,0,0,1|2,0,0]=3 45 B7R1.24 C1CCCOCC1 D90874 [0,0,0,0,0,1|1,0,0]=2 46 B4R0.2 C#CCCC D91892 [1,0,1,0,0,0|1,0,1]=4 47 B4R0.2 C#COCC 29666 [1,0,1,0,0,0|0,0,2]=4 48 B4R0.2 CC#CCC D91988 [1,0,1,0,0,0|1,0,1]=4 49 B4R0.2 CCCCC D91890 [1,0,1,0,0,0|1,0,0]=3 50 B4R0.2 CCCCN T70340 [1,0,1,0,0,0|0,0,0]=2 51 B4R0.2 CCCNN AC6659 [1,0,1,0,0,0|1,0,0]=3 52 B4R0.2 CCCOC D91344 [1,0,1,0,0,0|0,0,0]=2 53 B4R0.2 CCCON AC8673 [1,0,1,0,0,0|1,0,0]=3 54 B4R0.2 CCCSC D91585 [1,0,1,0,0,0|0,1,0]=3 55 B4R0.2 CCNCC D89660 [1,0,1,0,0,0|0,0,0]=2 56 B4R0.2 CCOC=N A11323 [1,0,1,0,0,0|0,0,2]=4 57 B4R0.2 CCSCC W13859 [1,0,1,0,0,0|0,1,0]=3 58 B4R0.2 CNCC#N D91283 [1,0,1,0,0,0|1,0,1]=4 59 B4R0.2 CNCC#N D91284 [1,0,1,0,0,0|1,0,1]=4 60 B4R0.2 CSCCN F53618 [1,0,1,0,0,0|0,1,0]=3 61 B4R0.2 C\C=C\CC D91989 [1,0,1,0,0,0|1,0,1]=4 62 B4R0.2 C\C=C\CO 41794 [1,0,1,0,0,0|0,0,2]=4 63 B4R0.2 ClCCCCl D89645 [1,0,1,0,0,0|2,0,0]=4 64 B4R0.2 FCCCF F10308 [1,0,1,0,0,0|2,0,0]=4 65 B4R0.2 N#CCCN AT19970 [1,0,1,0,0,0|1,0,1]=4 66 B4R0.2 NCCCN D88819 [1,0,1,0,0,0|1,0,0]=3 67 B4R0.2 NCCCO D88258 [1,0,1,0,0,0|1,0,0]=3 68 B6R0.1 CCC[C@@H](C)CC D91320 [0,1,1,0,0,0|2,0,0]=4 69 B6R0.1 CCC[C@@H](O)CC F16582 [0,1,1,0,0,0|2,0,0]=4 70 B6R0.1 CCC[C@H](N)CO A10465 [0,1,1,0,0,0|1,0,0]=3 71 B6R0.1 CCC[C@H](N)CO A10469 [0,1,1,0,0,0|1,0,0]=3 72 B6R0.1 CCNC(=O)CC D90484 [0,1,1,0,0,0|1,0,1]=4 73 B6R0.1 CCNC(=O)CCl 71051 [0,1,1,0,0,0|1,0,1]=4 74 B6R0.1 CCNC(=O)CN C15442 [0,1,1,0,0,0|1,0,1]=4 75 B6R0.1 CCOC(=O)CBr D88162 [0,1,1,0,0,0|1,0,1]=4 76 B6R0.1 CCOC(=O)CF A10822 [0,1,1,0,0,0|1,0,1]=4 77 B6R0.1 CCO[C@@H](Cl)CCl D89636 [0,1,1,0,0,0|1,0,0]=3 78 B6R0.1 CC[C@H](C)CCO D91364 [0,1,1,0,0,0|1,0,0]=3 79 B6R0.1 CC[C@H](C)CCO T72450 [0,1,1,0,0,0|1,0,0]=3 80 B6R0.1 CC[S@](=O)CCCl D80955 [0,1,1,0,0,0|1,1,0]=4 81 B6R0.1 CNC(=O)CCN AT18765 [0,1,1,0,0,0|2,0,0]=4 82 B6R0.1 COC(=O)CCN D87779 [0,1,1,0,0,0|2,0,0]=4 83 B6R0.1 COC[C@H](C)OC D90270 [0,1,1,0,0,0|1,0,0]=3 84 B6R0.1 C[C@H](CO)CCN T71428 [0,1,1,0,0,0|2,0,0]=4 85 B6R0.4 C=C(C)CCCC D91349 [0,1,1,0,0,0|2,0,0]=4 86 B6R0.4 CC(=O)NCCCl 57501 [0,1,1,0,0,0|1,0,1]=4 87 B6R0.4 CC(C)NCCN D91135 [0,1,1,0,0,0|1,0,0]=3 88 B6R0.4 CC(C)OCCN AT12492 [0,1,1,0,0,0|0,0,0]=2 89 B6R0.4 CC(C)SCCN AT25564 [0,1,1,0,0,0|0,1,0]=3 90 B6R0.4 CC(C)SCCO D91113 [0,1,1,0,0,0|1,0,0]=3 91 B6R0.4 CCCCC(C)C D91294 [0,1,1,0,0,0|2,0,0]=4 92 B6R0.4 CCCC[C@H](C)Br D88771 [0,1,1,0,0,0|2,0,0]=4 93 B6R0.4 CCCC[C@H](C)Cl D89320 [0,1,1,0,0,0|2,0,0]=4 94 B6R0.4 CCCC[C@H](C)N A12776 [0,1,1,0,0,0|1,0,0]=3 95 B6R0.4 CCCC[C@H](C)O D97165 [0,1,1,0,0,0|1,0,0]=3 96 B6R0.4 CCCC[C@H](C)O D97166 [0,1,1,0,0,0|1,0,0]=3 97 B6R0.4 CCCSC(C)C D92018 [0,1,1,0,0,0|1,1,0]=4 98 B6R0.4 CCNC[C@H](C)O D90604 [0,1,1,0,0,0|0,0,0]=2 99 B6R0.4 CN(C)CCC#N D89696 [0,1,1,0,0,0|2,0,0]=4 100 B6R0.4 CN(C)CCCBr D87723 [0,1,1,0,0,0|2,0,0]=4 101 B6R0.4 CN(C)CCCCl D77998 [0,1,1,0,0,0|2,0,0]=4 102 B6R0.4 CN(C)CCCN D90413 [0,1,1,0,0,0|2,0,0]=4 103 B6R0.4 CNCCC(C)C D72652 [0,1,1,0,0,0|1,0,0]=3 104 B6R0.6 C#CCCCCC 75208 [0,1,1,0,0,0|2,0,0]=4 105 B6R0.6 C#CCOCCN AT12489 [0,1,1,0,0,0|0,0,1]=3 106 B6R0.6 C=CCCCCC D90784 [0,1,1,0,0,0|2,0,0]=4 107 B6R0.6 CC#CCCCC D90868 [0,1,1,0,0,0|2,0,0]=4 108 B6R0.6 CCC#CCCBr D86950 [0,1,1,0,0,0|2,0,0]=4 109 B6R0.6 CCCCCC#N D90798 [0,1,1,0,0,0|1,0,1]=4 110 B6R0.6 CCCCCCN D91063 [0,1,1,0,0,0|1,0,0]=3 111 B6R0.6 CCCCCC[Mg+] D78455 [0,1,1,0,0,0|2,0,0]=4 112 B6R0.6 CCCCCNN AC4196 [0,1,1,0,0,0|1,0,0]=3 113 B6R0.6 CCCCCSC D88262 [0,1,1,0,0,0|1,1,0]=4 114 B6R0.6 CCCCOCC D88684 [0,1,1,0,0,0|1,0,0]=3 115 B6R0.6 CCCOCCC D91968 [0,1,1,0,0,0|1,0,0]=3 116 B6R0.6 CCCOCCN D88415 [0,1,1,0,0,0|0,0,0]=2 117 B6R0.6 CCCSCCC D91969 [0,1,1,0,0,0|1,1,0]=4 118 B6R0.6 CCCSCCO D92003 [0,1,1,0,0,0|1,0,0]=3 119 B6R0.6 CCC\C=C/CO D90941 [0,1,1,0,0,0|1,0,1]=4 120 B6R0.6 CC\C=C\CCC D90967 [0,1,1,0,0,0|2,0,0]=4 121 B6R0.6 COCCCNN AC7433 [0,1,1,0,0,0|1,0,0]=3 122 B6R0.6 COCCCOC D87951 [0,1,1,0,0,0|1,0,0]=3 123 B6R0.6 C\C=C/CCCC D90859 [0,1,1,0,0,0|2,0,0]=4 124 B6R0.6 C\C=C/CCCO D90944 [0,1,1,0,0,0|1,0,1]=4 125 B6R0.6 C\C=C\CCCC D90785 [0,1,1,0,0,0|2,0,0]=4 126 B6R0.6 C\C=C\CCCO D71247 [0,1,1,0,0,0|1,0,1]=4 127 B6R0.6 ClCCCCCCl D89643 [0,1,1,0,0,0|2,0,0]=4 128 B6R0.6 N#CCCCCO D77640 [0,1,1,0,0,0|1,0,1]=4 129 B6R0.6 NCCCCCN 24563 [0,1,1,0,0,0|1,0,0]=3 130 B6R0.6 NCCSCCN AT25574 [0,1,1,0,0,0|0,1,0]=3 131 B6R0.6 SCCOCCS AT13657 [0,1,1,0,0,0|1,0,0]=3 132 B6R1.2 C=C1CCCC1 D91403 [0,1,0,0,1,0|1,0,0]=3 133 B6R1.2 CC1=CCCC1 A10734 [0,1,0,0,1,0|1,0,1]=4 134 B6R1.2 CC1OCCO1 D91291 [0,1,0,0,1,0|1,0,0]=3 135 B6R1.2 C[C@H]1CCCN1 W10111 [0,1,0,0,1,0|0,0,0]=2 136 B6R1.2 C[C@H]1COCO1 D91404 [0,1,0,0,1,0|1,0,0]=3 137 B6R1.2 NC1=NCCN1 D86715 [0,1,0,0,1,0|1,0,1]=4 138 B6R1.2 O=C1CCCS1 W15445 [0,1,0,0,1,0|0,1,1]=4 139 B6R1.2 OC1CCCC1 25002 [0,1,0,0,1,0|1,0,0]=3 140 B6R1.2 O[C@H]1CCNC1 O12064 [0,1,0,0,1,0|0,0,0]=2 141 B6R1.2 [Mg+]C1CCCC1 FD10627 [0,1,0,0,1,0|1,0,0]=3 142 B8R1.22 C[C@H]1CCCNCC1 W10113 [0,1,0,0,0,1|1,0,0]=3 143 B8R1.22 NN1CCCCCC1 D88374 [0,1,0,0,0,1|1,0,0]=3 144 B8R1.22 O=C1CCCCCC1 D89253 [0,1,0,0,0,1|2,0,0]=4 145 B8R1.22 O=C1CCOCCO1 T70817 [0,1,0,0,0,1|1,0,0]=3 146 B8R1.22 O[C@H]1CNCCOC1 72606 [0,1,0,0,0,1|0,0,0]=2 147 B8R1.2 BrC[C@H]1CCCCO1 N11991 [0,2,0,0,0,0|1,0,0]=3 148 B8R1.2 CC[C@H]1CCCNC1 N10050 [0,2,0,0,0,0|1,0,0]=3 149 B8R1.2 CC[C@H]1CNCCN1 77624 [0,2,0,0,0,0|1,0,0]=3 150 B8R1.2 CC[C@H]1CNCCO1 S12054 [0,2,0,0,0,0|0,0,0]=2 151 B8R1.2 COC1=CCOCC1 82148 [0,2,0,0,0,0|1,0,1]=4 152 B8R1.2 COC1CCCCC1 D91594 [0,2,0,0,0,0|2,0,0]=4 153 B8R1.2 CO[C@H]1CCCNC1 37170 [0,2,0,0,0,0|1,0,0]=3 154 B8R1.2 FC[C@H]1CCCNC1 D76585 [0,2,0,0,0,0|1,0,0]=3 155 B8R1.2 NC[C@H]1COCCO1 F10419 [0,2,0,0,0,0|1,0,0]=3 156 B8R1.2 NOC1CCCCC1 97660 [0,2,0,0,0,0|2,0,0]=4 157 B8R1.2 O=C[C@@H]1CCCCN1 D87999 [0,2,0,0,0,0|1,0,0]=3 158 B8R1.2 O=C[C@H]1CCCNC1 D87810 [0,2,0,0,0,0|1,0,0]=3 159 B8R1.2 OCC1CCNCC1 P19521 [0,2,0,0,0,0|1,0,0]=3 160 B8R1.2 OC[C@H]1CNCCN1 D76640 [0,2,0,0,0,0|1,0,0]=3 161 B8R1.2 OC[C@H]1CNCCO1 F18491 [0,2,0,0,0,0|0,0,0]=2 162 B8R1.2 [C-]#[N+]C1CCCCC1 D89407 [0,2,0,0,0,0|2,0,0]=4 163 B8R1.2 [Mg+]CC1CCCCC1 F16672 [0,2,0,0,0,0|2,0,0]=4 164 B8R1.3 CC1CCC(C)CC1 D89704 [0,2,0,0,0,0|2,0,0]=4 165 B8R1.3 CC1CCC(N)CC1 D91414 [0,2,0,0,0,0|2,0,0]=4 166 B8R1.3 CC1CCC(N)CC1 W10116 [0,2,0,0,0,0|2,0,0]=4 167 B8R1.3 CN1CCC(=O)CC1 A51169 [0,2,0,0,0,0|1,0,0]=3 168 B8R1.3 C[C@H]1CC[C@@H](C)CC1 D89914 [0,2,0,0,0,0|2,0,0]=4 169 B8R1.3 C[C@H]1CC[C@@H](O)CC1 D91323 [0,2,0,0,0,0|2,0,0]=4 170 B8R1.3 C[C@H]1CN[C@H](C)CN1 F12545 [0,2,0,0,0,0|1,0,0]=3 171 B8R1.3 NC1CCC(O)CC1 AB1056 [0,2,0,0,0,0|2,0,0]=4 172 B8R1.3 N[C@H]1CC[C@@H](O)CC1 N11961 [0,2,0,0,0,0|2,0,0]=4 173 B8R1.4 CC1CCOC(C)O1 D89707 [0,2,0,0,0,0|2,0,0]=4 174 B8R1.4 CC1CNCC(C)O1 F17632 [0,2,0,0,0,0|0,0,0]=2 175 B8R1.4 C[C@H]1CCCC(=O)C1 94623 [0,2,0,0,0,0|2,0,0]=4 176 B8R1.4 C[C@H]1CCC[C@@H](C)C1 D89772 [0,2,0,0,0,0|2,0,0]=4 177 B8R1.4 C[C@H]1CCC[C@H](C)C1 D89771 [0,2,0,0,0,0|2,0,0]=4 178 B8R1.4 C[C@H]1CNC[C@@H](C)N1 H10755 [0,2,0,0,0,0|1,0,0]=3 179 B8R1.4 C[C@H]1CNC[C@H](C)O1 P20445 [0,2,0,0,0,0|0,0,0]=2 180 B8R1.4 NC1CCCC(O)C1 O10943 [0,2,0,0,0,0|2,0,0]=4 181 B8R1.4 N[C@H]1CCC[C@@H](N)C1 F20603 [0,2,0,0,0,0|2,0,0]=4 182 B8R1.5 CN1CCNCC1=O F11605 [0,2,0,0,0,0|1,0,1]=4 183 B8R1.5 C[C@@H]1CCCC[C@@H]1O D91322 [0,2,0,0,0,0|2,0,0]=4 184 B8R1.5 C[C@H]1CCCC[C@@H]1C D89703 [0,2,0,0,0,0|2,0,0]=4 185 B8R1.5 C[C@H]1CCCC[C@@H]1O T72898 [0,2,0,0,0,0|2,0,0]=4 186 B8R1.5 Cl[C@@H]1OCCO[C@H]1Cl D90027 [0,2,0,0,0,0|1,0,0]=3 187 B8R1.5 Cl[C@H]1CCCC[C@@H]1Cl D90017 [0,2,0,0,0,0|2,0,0]=4 188 B8R1.5 N[C@H]1CCCC[C@H]1N C10627 [0,2,0,0,0,0|2,0,0]=4 189 B8R1.5 O=C1CCNC[C@@H]1Br D88110 [0,2,0,0,0,0|1,0,0]=3 190 B8R1.5 O=C1CCOC[C@@H]1Cl F13568 [0,2,0,0,0,0|1,0,0]=3 191 B8R1.5 O[C@H]1CCCC[C@H]1O D73189 [0,2,0,0,0,0|2,0,0]=4 192 B8R1.72 CC1(C)CNCCN1 85384 [0,2,0,0,0,0|1,0,0]=3 193 B8R1.72 C[N+]1([O-])CCOCC1 AC7867 [0,2,0,0,0,0|0,0,1]=3 194 B8R1.72 OC1(O)CCNCC1 A10297 [0,2,0,0,0,0|1,0,0]=3 195 B6R1.3 CCC[C@H]1CO1 D90574 [0,0,1,1,0,0|1,0,0]=3 196 B6R1.3 CSC[C@H]1CO1 F19305 [0,0,1,1,0,0|1,0,0]=3 197 B6R1.6 COC1CNC1 63505 [0,0,1,1,0,0|0,0,0]=2 198 B6R1.6 CSC1CNC1 P11945 [0,0,1,1,0,0|0,1,0]=3 199 B6R1.6 NCC1CNC1 F53083 [0,0,1,1,0,0|2,0,0]=4 200 B6R1.8 CC1CC1CO 73978 [0,0,1,1,0,0|1,0,0]=3 201 B8R2.34 C1CC2CCC1C2 D91724 [0,1,0,1,0,0|2,0,0]=4 202 B8R2.34 C1OC2CNC1C2 P17264 [0,1,0,1,0,0|0,0,0]=2 203 B4R1.1 C1COC1 D92348 [0,0,0,0,2,0|0,0,0]=2 204 B4R1.1 C1CSC1 D92349 [0,0,0,0,2,0|0,1,0]=3 205 B8R1.49 C1CCCCCCC1 D89258 [0,0,0,0,0,2|2,0,0]=4 206 B8R1.49 C1CCCNCCC1 H10592 [0,0,0,0,0,2|1,0,0]=3