0 B5R0.1 C#CCC(C)C D91298 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.1 C#CCN(C)C AT19964 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.1 C#CC[C@H](C)O F16209 [0,0,0,0,0,0|1,0,1]=2 3 B5R0.1 C=COC(C)C 28748 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.1 CC#CC(C)C D91299 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.1 CC(=O)CCN 89829 [0,0,0,0,0,0|1,0,2]=3 6 B5R0.1 CC(=O)\C=N\O 34785 [0,0,0,0,0,0|1,0,3]=4 7 B5R0.1 CC(C)=CCCl D89386 [0,0,0,0,0,0|2,0,2]=4 8 B5R0.1 CC(C)CCCl D89213 [0,0,0,0,0,0|2,0,0]=2 9 B5R0.1 CC(C)CCI D91070 [0,0,0,0,0,0|2,0,0]=2 10 B5R0.1 CC(C)CCN D91075 [0,0,0,0,0,0|2,0,0]=2 11 B5R0.1 CC(C)CCS D91090 [0,0,0,0,0,0|1,1,0]=2 12 B5R0.1 CCC=C(C)C D91353 [0,0,0,0,0,0|2,0,2]=4 13 B5R0.1 CCOC(C)=S 28959 [0,0,0,0,0,0|2,1,1]=4 14 B5R0.1 CCOC(C)C D90509 [0,0,0,0,0,0|3,0,0]=3 15 B5R0.1 CCSC(C)C D90463 [0,0,0,0,0,0|3,0,0]=3 16 B5R0.1 CN(C)CC=O D82969 [0,0,0,0,0,0|2,0,2]=4 17 B5R0.1 CN(C)CC=O D87734 [0,0,0,0,0,0|2,0,2]=4 18 B5R0.1 CN(C)CCCl D88148 [0,0,0,0,0,0|3,0,0]=3 19 B5R0.1 CN(C)CCO A11060 [0,0,0,0,0,0|2,0,0]=2 20 B5R0.1 COC[C@H](C)N 88101 [0,0,0,0,0,0|3,0,0]=3 21 B5R0.1 COC[C@H](C)O E72455 [0,0,0,0,0,0|2,0,0]=2 22 B5R0.1 C[C@H](O)CCN C80087 [0,0,0,0,0,0|1,0,0]=1 23 B5R0.1 C\C(Cl)=C/CCl D89634 [0,0,0,0,0,0|2,0,2]=4 24 B5R0.1 C\C=C\C(C)C D91327 [0,0,0,0,0,0|2,0,2]=4 25 B5R0.1 NC(=O)CCCl S12033 [0,0,0,0,0,0|2,0,2]=4 26 B5R0.1 NOCC(=O)O AT14480 [0,0,0,0,0,0|3,0,1]=4 27 B4R0.1 BrCC(Br)Br D92392 [1,0,0,0,0,0|3,0,0]=4 28 B4R0.1 C#C[C@H](C)Cl T70555 [1,0,0,0,0,0|1,0,2]=4 29 B4R0.1 C#C[C@H](C)N AB10370 [1,0,0,0,0,0|1,0,2]=4 30 B4R0.1 C=C(C)CC D91286 [1,0,0,0,0,0|1,0,1]=3 31 B4R0.1 C=C(C)OC D91123 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.1 C=C[C@H](C)Cl F11733 [1,0,0,0,0,0|1,0,2]=4 33 B4R0.1 CC(=O)CO S12357 [1,0,0,0,0,0|0,0,2]=3 34 B4R0.1 CC(=O)C[Hg+] C16200 [1,0,0,0,0,0|1,0,2]=4 35 B4R0.1 CC(C)CI H11266 [1,0,0,0,0,0|2,0,0]=3 36 B4R0.1 CC(C)CN D91216 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.1 CC(C)NO AT14836 [1,0,0,0,0,0|2,0,0]=3 38 B4R0.1 CCC(=O)Br D91967 [1,0,0,0,0,0|1,0,2]=4 39 B4R0.1 CC[C@H](C)N D86790 [1,0,0,0,0,0|1,0,0]=2 40 B4R0.1 CC[Si](Cl)Cl D89935 [1,0,0,0,0,0|2,1,0]=4 41 B4R0.1 CSC(C)C D91165 [1,0,0,0,0,0|2,0,0]=3 42 B4R0.1 CS[S+](C)C T71091 [1,0,0,0,0,0|3,0,0]=4 43 B4R0.1 C[C@H](O)CBr D73281 [1,0,0,0,0,0|1,0,0]=2 44 B4R0.1 C[C@H](O)CN D91104 [1,0,0,0,0,0|1,0,0]=2 45 B4R0.1 C\C=C(/C)Br D88804 [1,0,0,0,0,0|1,0,2]=4 46 B4R0.1 C\C=C(/C)Cl T70927 [1,0,0,0,0,0|1,0,2]=4 47 B4R0.1 C\C=C(\C)Cl T70584 [1,0,0,0,0,0|1,0,2]=4 48 B4R0.1 O=C(O)CI H11974 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.1 O=C([O-])CO D90726 [1,0,0,0,0,0|1,0,2]=4 50 B4R0.2 C#CCCC D91892 [1,0,0,0,0,0|1,0,1]=3 51 B4R0.2 C#COCC 29666 [1,0,0,0,0,0|2,0,1]=4 52 B4R0.2 C=CSCC D90486 [1,0,0,0,0,0|2,0,1]=4 53 B4R0.2 CC#CCC D91988 [1,0,0,0,0,0|1,0,2]=4 54 B4R0.2 CCCCC D91890 [1,0,0,0,0,0|1,0,0]=2 55 B4R0.2 CCCCN T70340 [1,0,0,0,0,0|1,0,0]=2 56 B4R0.2 CCCNN AC6659 [1,0,0,0,0,0|2,0,0]=3 57 B4R0.2 CCCOC D91344 [1,0,0,0,0,0|2,0,0]=3 58 B4R0.2 CCCON AC8673 [1,0,0,0,0,0|2,0,0]=3 59 B4R0.2 CCCSC D91585 [1,0,0,0,0,0|2,0,0]=3 60 B4R0.2 CCNCC D89660 [1,0,0,0,0,0|2,0,0]=3 61 B4R0.2 CCOC=N A11323 [1,0,0,0,0,0|2,0,1]=4 62 B4R0.2 CCSC#N D92318 [1,0,0,0,0,0|2,0,1]=4 63 B4R0.2 CCSCC W13859 [1,0,0,0,0,0|2,0,0]=3 64 B4R0.2 CNCC#N D91283 [1,0,0,0,0,0|2,0,1]=4 65 B4R0.2 CNCC#N D91284 [1,0,0,0,0,0|2,0,1]=4 66 B4R0.2 CSCCN F53618 [1,0,0,0,0,0|2,0,0]=3 67 B4R0.2 C\C=C/CBr D88665 [1,0,0,0,0,0|1,0,2]=4 68 B4R0.2 C\C=C\CC D91989 [1,0,0,0,0,0|1,0,2]=4 69 B4R0.2 C\C=C\CCl D89204 [1,0,0,0,0,0|1,0,2]=4 70 B4R0.2 C\C=C\CO 41794 [1,0,0,0,0,0|0,0,2]=3 71 B4R0.2 ClCCCCl D89645 [1,0,0,0,0,0|2,0,0]=3 72 B4R0.2 ClCSCCl T70824 [1,0,0,0,0,0|3,0,0]=4 73 B4R0.2 FCCCF F10308 [1,0,0,0,0,0|2,0,0]=3 74 B4R0.2 N#CCCN AT19970 [1,0,0,0,0,0|2,0,1]=4 75 B4R0.2 NCCCN D88819 [1,0,0,0,0,0|2,0,0]=3 76 B4R0.2 NCCCO D88258 [1,0,0,0,0,0|1,0,0]=2 77 B4R0.2 OCC#CI AT14264 [1,0,0,0,0,0|1,0,2]=4 78 B6R0.1 C#CC[C@@H](O)CC D90880 [0,1,0,0,0,0|1,0,1]=3 79 B6R0.1 C#C[C@@H](O)CCC D90806 [0,1,0,0,0,0|1,0,1]=3 80 B6R0.1 C=CC[C@@H](C)CC D91307 [0,1,0,0,0,0|2,0,1]=4 81 B6R0.1 C=CC[C@H](O)C=C F17450 [0,1,0,0,0,0|1,0,2]=4 82 B6R0.1 CCC[C@@H](C)CC D91320 [0,1,0,0,0,0|2,0,0]=3 83 B6R0.1 CCC[C@@H](O)CC F16582 [0,1,0,0,0,0|1,0,0]=2 84 B6R0.1 CCC[C@H](N)CO A10465 [0,1,0,0,0,0|2,0,0]=3 85 B6R0.1 CCC[C@H](N)CO A10469 [0,1,0,0,0,0|2,0,0]=3 86 B6R0.1 CCC\C(N)=N\O F10437 [0,1,0,0,0,0|2,0,1]=4 87 B6R0.1 CCO[C@@H](Cl)CCl D89636 [0,1,0,0,0,0|3,0,0]=4 88 B6R0.1 CC[C@H](C)CCO D91364 [0,1,0,0,0,0|1,0,0]=2 89 B6R0.1 CC[C@H](C)CCO T72450 [0,1,0,0,0,0|1,0,0]=2 90 B6R0.1 CC[S@](=O)CCCl D80955 [0,1,0,0,0,0|2,0,1]=4 91 B6R0.1 CNC(=O)CCN AT18765 [0,1,0,0,0,0|1,0,2]=4 92 B6R0.1 COC(=O)CCN D87779 [0,1,0,0,0,0|1,0,2]=4 93 B6R0.1 COC[C@H](C)OC D90270 [0,1,0,0,0,0|2,0,0]=3 94 B6R0.1 C[C@H](CO)CCN T71428 [0,1,0,0,0,0|1,0,0]=2 95 B6R0.1 ClC[C@@H](Cl)CCBr D88839 [0,1,0,0,0,0|2,0,0]=3 96 B6R0.1 N#CC[C@H](O)CCl F20534 [0,1,0,0,0,0|1,0,1]=3 97 B6R0.2 C=C(C)CC(C)C D89820 [0,1,0,0,0,0|2,0,1]=4 98 B6R0.2 CC(C)CC(C)C D89716 [0,1,0,0,0,0|2,0,0]=3 99 B6R0.2 CC(C)C[C@H](C)N N12044 [0,1,0,0,0,0|2,0,0]=3 100 B6R0.2 CC(C)C[C@H](C)O D97159 [0,1,0,0,0,0|1,0,0]=2 101 B6R0.2 CC(C)C[C@H](C)O D97160 [0,1,0,0,0,0|1,0,0]=2 102 B6R0.2 CC(C)SC(C)C D91094 [0,1,0,0,0,0|3,0,0]=4 103 B6R0.3 C=C(C)[C@@H](C)CC T70795 [0,1,0,0,0,0|2,0,1]=4 104 B6R0.3 CC(O)C(O)CO D88714 [0,1,0,0,0,0|0,0,0]=1 105 B6R0.3 CCC(=O)C(C)C 29430 [0,1,0,0,0,0|2,0,1]=4 106 B6R0.3 CCC(=O)[C@H](C)S D91606 [0,1,0,0,0,0|1,1,1]=4 107 B6R0.3 CCC(C)C(C)O D91394 [0,1,0,0,0,0|1,0,0]=2 108 B6R0.3 CC[C@H](C)C(C)=O 29434 [0,1,0,0,0,0|1,0,2]=4 109 B6R0.3 CC[C@H](C)C(C)C D89715 [0,1,0,0,0,0|2,0,0]=3 110 B6R0.3 CC[C@H](Cl)C(=O)O T70777 [0,1,0,0,0,0|2,0,1]=4 111 B6R0.3 CC[C@H](Cl)C(=O)O T71033 [0,1,0,0,0,0|2,0,1]=4 112 B6R0.3 CC[C@H](N)C(=O)O 25311 [0,1,0,0,0,0|2,0,1]=4 113 B6R0.3 CC[C@H](S)C(C)=O D91570 [0,1,0,0,0,0|1,0,2]=4 114 B6R0.3 CN[C@@H](C)C(C)C D77563 [0,1,0,0,0,0|3,0,0]=4 115 B6R0.3 NC[C@H](N)C(=O)O 36687 [0,1,0,0,0,0|2,0,1]=4 116 B6R0.3 O=C([O-])C(O)CO D90733 [0,1,0,0,0,0|1,0,2]=4 117 B6R0.4 C#CCCC(C)C D91300 [0,1,0,0,0,0|2,0,0]=3 118 B6R0.4 C=C(C)CCCC D91349 [0,1,0,0,0,0|2,0,1]=4 119 B6R0.4 C=CCCB(O)O AT21524 [0,1,0,0,0,0|3,0,0]=4 120 B6R0.4 C=CCCC(=C)C D91319 [0,1,0,0,0,0|2,0,1]=4 121 B6R0.4 C=CCCC(C)=O D90803 [0,1,0,0,0,0|1,0,2]=4 122 B6R0.4 C=CCCC(C)C D91308 [0,1,0,0,0,0|2,0,0]=3 123 B6R0.4 CC(=O)NCCCl 57501 [0,1,0,0,0,0|1,0,2]=4 124 B6R0.4 CC(C)CCC#N F17038 [0,1,0,0,0,0|2,0,0]=3 125 B6R0.4 CC(C)CN=C=S D91096 [0,1,0,0,0,0|1,1,1]=4 126 B6R0.4 CC(C)NCCN D91135 [0,1,0,0,0,0|2,0,0]=3 127 B6R0.4 CC(C)OCCN AT12492 [0,1,0,0,0,0|2,0,0]=3 128 B6R0.4 CC(C)SCCN AT25564 [0,1,0,0,0,0|2,0,0]=3 129 B6R0.4 CC(C)SCCO D91113 [0,1,0,0,0,0|1,0,0]=2 130 B6R0.4 CCCC=C(C)C T72209 [0,1,0,0,0,0|2,0,1]=4 131 B6R0.4 CCCCC(C)C D91294 [0,1,0,0,0,0|2,0,0]=3 132 B6R0.4 CCCC[C@H](C)Br D88771 [0,1,0,0,0,0|2,0,0]=3 133 B6R0.4 CCCC[C@H](C)Cl D89320 [0,1,0,0,0,0|2,0,0]=3 134 B6R0.4 CCCC[C@H](C)N A12776 [0,1,0,0,0,0|2,0,0]=3 135 B6R0.4 CCCC[C@H](C)O D97165 [0,1,0,0,0,0|1,0,0]=2 136 B6R0.4 CCCC[C@H](C)O D97166 [0,1,0,0,0,0|1,0,0]=2 137 B6R0.4 CCCSC(C)C D92018 [0,1,0,0,0,0|2,0,0]=3 138 B6R0.4 CCNC[C@H](C)O D90604 [0,1,0,0,0,0|1,0,0]=2 139 B6R0.4 CN(C)CCC#N D89696 [0,1,0,0,0,0|3,0,0]=4 140 B6R0.4 CN(C)CCCBr D87723 [0,1,0,0,0,0|3,0,0]=4 141 B6R0.4 CN(C)CCCCl D77998 [0,1,0,0,0,0|3,0,0]=4 142 B6R0.4 CN(C)CCCN D90413 [0,1,0,0,0,0|3,0,0]=4 143 B6R0.4 CNCCC(C)C D72652 [0,1,0,0,0,0|2,0,0]=3 144 B6R0.4 C\C=C\CC(C)C D91309 [0,1,0,0,0,0|2,0,1]=4 145 B6R0.5 C=CCC(C)(C)O F13463 [0,1,0,0,0,0|1,0,1]=3 146 B6R0.5 CC(C)(C)CCN F17089 [0,1,0,0,0,0|2,0,0]=3 147 B6R0.5 CC(C)(C)CCN W10831 [0,1,0,0,0,0|2,0,0]=3 148 B6R0.5 CC(C)(N)CCO AC5985 [0,1,0,0,0,0|1,0,0]=2 149 B6R0.5 CCCC(C)(C)O D91458 [0,1,0,0,0,0|1,0,0]=2 150 B6R0.5 CCC[Si](C)(C)Cl D89889 [0,1,0,0,0,0|2,1,0]=4 151 B6R0.5 CCC[Si](C)(Cl)Cl D90409 [0,1,0,0,0,0|2,1,0]=4 152 B6R0.5 CCNC(C)(C)C D88712 [0,1,0,0,0,0|3,0,0]=4 153 B6R0.5 CCOC(C)(C)C N11919 [0,1,0,0,0,0|3,0,0]=4 154 B6R0.5 NCCC(F)(F)F AT14451 [0,1,0,0,0,0|3,0,0]=4 155 B6R0.5 O=P(O)(O)CCCl T70393 [0,1,0,0,0,0|3,0,0]=4 156 B6R1.2 C=C1CCCC1 D91403 [0,0,0,1,0,0|2,0,1]=4 157 B6R1.2 CC1=CCCC1 A10734 [0,0,0,1,0,0|2,0,1]=4 158 B6R1.2 CC1OCCO1 D91291 [0,0,0,1,0,0|2,0,0]=3 159 B6R1.2 C[C@H]1CCCN1 W10111 [0,0,0,1,0,0|2,0,0]=3 160 B6R1.2 C[C@H]1COCO1 D91404 [0,0,0,1,0,0|2,0,0]=3 161 B6R1.2 OC1CCCC1 25002 [0,0,0,1,0,0|1,0,0]=2 162 B6R1.2 O[C@H]1CCNC1 O12064 [0,0,0,1,0,0|1,0,0]=2 163 B6R1.2 [Mg+]C1CCCC1 FD10627 [0,0,0,1,0,0|2,0,0]=3 164 B6R1.3 CCC[C@H]1CO1 D90574 [0,0,0,1,0,0|1,0,0]=2 165 B6R1.3 CSC[C@H]1CO1 F19305 [0,0,0,1,0,0|2,0,0]=3 166 B6R1.8 CC1CC1CO 73978 [0,0,0,1,0,0|1,0,0]=2 167 B3R0.1 CC#CC D88719 [2,0,0,0,0,0|0,0,2]=4 168 B3R0.1 NCCCl D87646 [2,0,0,0,0,0|2,0,0]=4 169 B3R0.1 NCCF D87785 [2,0,0,0,0,0|2,0,0]=4 170 B3R0.1 NCCN D88914 [2,0,0,0,0,0|2,0,0]=4 171 B3R0.1 NCCS D88360 [2,0,0,0,0,0|1,1,0]=4 172 B3R0.2 CC(C)N D91217 [2,0,0,0,0,0|1,0,0]=3 173 B3R0.2 CC(C)[Mg+] F20330 [2,0,0,0,0,0|1,0,0]=3 174 B3R0.2 CC(C)[O-] T72084 [2,0,0,0,0,0|0,0,1]=3 175 B3R0.2 CC(C)[O-] T72816 [2,0,0,0,0,0|0,0,1]=3 176 B3R0.2 CC(O)=S A11392 [2,0,0,0,0,0|0,1,1]=4 177 B3R0.2 C[Pt+](C)C F10278 [2,0,0,0,0,0|2,0,0]=4 178 B3R0.2 C[S+](C)C D92490 [2,0,0,0,0,0|2,0,0]=4 179 B3R0.2 C[SnH2+](C)C H11332 [2,0,0,0,0,0|2,0,0]=4 180 B5R0.3 C=C[C@@H](C)CC D91359 [1,1,0,0,0,0|1,0,0]=3 181 B5R0.3 CC[C@H](C)CCl D89366 [1,1,0,0,0,0|1,0,0]=3 182 B5R0.3 CC[C@H](C)OC D88882 [1,1,0,0,0,0|0,0,0]=2 183 B5R0.3 CC[C@H](Cl)CCl D89631 [1,1,0,0,0,0|1,0,0]=3 184 B5R0.3 CC[C@H](S)CS D89045 [1,1,0,0,0,0|0,1,0]=3 185 B5R0.3 CC\C(N)=N\O V10166 [1,1,0,0,0,0|1,0,1]=4 186 B5R0.3 COC(C)OC D89692 [1,1,0,0,0,0|1,0,0]=3 187 B5R0.3 CO[Si](C)OC D89993 [1,1,0,0,0,0|1,1,0]=4 188 B5R0.3 C[C@@H](CO)CBr D76160 [1,1,0,0,0,0|1,0,0]=3 189 B5R0.3 C\C=C(/C)CC D91312 [1,1,0,0,0,0|1,0,1]=4 190 B5R0.3 C\C=C(\C)CC T73073 [1,1,0,0,0,0|1,0,1]=4 191 B5R0.3 ClC[C@H](Br)CBr D89298 [1,1,0,0,0,0|2,0,0]=4 192 B5R0.3 N=C(CO)NO D75090 [1,1,0,0,0,0|1,0,1]=4 193 B5R0.3 OC(CF)CF 96887 [1,1,0,0,0,0|1,0,0]=3 194 B5R0.3 O[C@@H](CF)CCl 94770 [1,1,0,0,0,0|1,0,0]=3 195 B5R0.4 CCC(C)(C)C D89700 [1,1,0,0,0,0|1,0,0]=3 196 B5R0.4 CCC(C)(C)Cl D89214 [1,1,0,0,0,0|1,0,0]=3 197 B5R0.4 CCC(C)(C)[NH3+] D88364 [1,1,0,0,0,0|1,0,0]=3 198 B5R0.4 CCC(C)(Cl)Cl D89782 [1,1,0,0,0,0|1,0,0]=3 199 B5R0.4 CC[Si](C)(C)Cl D89600 [1,1,0,0,0,0|1,1,0]=4 200 B5R0.5 C=C(C)C(C)C D89792 [1,1,0,0,0,0|1,0,1]=4 201 B5R0.5 CC(=O)[C@H](C)O D93492 [1,1,0,0,0,0|0,0,1]=3 202 B5R0.5 CC(Cl)C(C)Cl D89633 [1,1,0,0,0,0|1,0,0]=3 203 B5R0.5 C[C@H](Cl)C(Cl)Cl D92379 [1,1,0,0,0,0|2,0,0]=4 204 B5R0.5 C[C@H](O)C(N)=O D91225 [1,1,0,0,0,0|0,0,2]=4 205 B5R0.2 C=CCOCC D88369 [1,1,0,0,0,0|1,0,1]=4 206 B5R0.2 C=COCCC A10930 [1,1,0,0,0,0|1,0,1]=4 207 B5R0.2 CC#CCCC D90866 [1,1,0,0,0,0|1,0,1]=4 208 B5R0.2 CC#CCCO D92016 [1,1,0,0,0,0|0,0,1]=3 209 B5R0.2 CCC#CCC D90867 [1,1,0,0,0,0|1,0,1]=4 210 B5R0.2 CCC#CCCl T72112 [1,1,0,0,0,0|1,0,1]=4 211 B5R0.2 CCCCC#N 28441 [1,1,0,0,0,0|1,0,0]=3 212 B5R0.2 CCCCCI D91072 [1,1,0,0,0,0|1,0,0]=3 213 B5R0.2 CCCCOC D91343 [1,1,0,0,0,0|0,0,0]=2 214 B5R0.2 CCCCSC T71148 [1,1,0,0,0,0|0,1,0]=3 215 B5R0.2 CCCC[NH2+]C D91287 [1,1,0,0,0,0|1,0,0]=3 216 B5R0.2 CCCN=C=S D91136 [1,1,0,0,0,0|0,1,1]=4 217 B5R0.2 CCCOCC D90426 [1,1,0,0,0,0|1,0,0]=3 218 B5R0.2 CCCSCC H10827 [1,1,0,0,0,0|1,0,0]=3 219 B5R0.2 CCCSSC D91531 [1,1,0,0,0,0|1,1,0]=4 220 B5R0.2 CCC\C=N/O D88680 [1,1,0,0,0,0|0,0,1]=3 221 B5R0.2 CCOCCBr D95434 [1,1,0,0,0,0|1,0,0]=3 222 B5R0.2 CCOCC[NH3+] D90462 [1,1,0,0,0,0|1,0,0]=3 223 B5R0.2 CC[Se][Se]CC T71152 [1,1,0,0,0,0|2,0,0]=4 224 B5R0.2 CC\C=C/CC D90855 [1,1,0,0,0,0|1,0,1]=4 225 B5R0.2 CC\C=C/CO 23141 [1,1,0,0,0,0|0,0,1]=3 226 B5R0.2 CC\C=C\CC D82999 [1,1,0,0,0,0|1,0,1]=4 227 B5R0.2 CSCCC=O A10691 [1,1,0,0,0,0|0,0,2]=4 228 B5R0.2 C\C=C\CCC D90853 [1,1,0,0,0,0|1,0,1]=4 229 B5R0.2 N#CCCCO D77639 [1,1,0,0,0,0|0,0,1]=3 230 B5R0.2 SCCCCS D88698 [1,1,0,0,0,0|0,1,0]=3 231 B7R0.2 C#C[C@@H](O)CC(C)C D91415 [0,2,0,0,0,0|1,0,0]=3 232 B7R0.2 CC[C@H](C)CC(C)C D89783 [0,2,0,0,0,0|2,0,0]=4 233 B7R0.2 C\C(CC(C)C)=N\O D91365 [0,2,0,0,0,0|1,0,1]=4 234 B7R0.3 CCC(=O)NCCO D90897 [0,2,0,0,0,0|0,0,2]=4 235 B7R0.3 CCCC[C@@H](Br)CC D88770 [0,2,0,0,0,0|2,0,0]=4 236 B7R0.3 CCCC[C@@H](C)CC D91318 [0,2,0,0,0,0|2,0,0]=4 237 B7R0.3 CCCN[C@@H](C)CC D88748 [0,2,0,0,0,0|2,0,0]=4 238 B7R0.3 CC[C@H](C)CCCO T71938 [0,2,0,0,0,0|1,0,0]=3 239 B7R0.3 COC(=O)NCCO AT13704 [0,2,0,0,0,0|0,0,2]=4 240 B7R0.3 CSCC[C@H](N)CO A10464 [0,2,0,0,0,0|1,1,0]=4 241 B7R0.3 CSCC[C@H](N)CO F11073 [0,2,0,0,0,0|1,1,0]=4 242 B7R0.5 CC(C)N(C)CCO F20570 [0,2,0,0,0,0|1,0,0]=3 243 B7R0.5 CCC[C@H](C)C(C)=O T72174 [0,2,0,0,0,0|1,0,1]=4 244 B7R0.5 CCC[C@H](C)C(C)C T71099 [0,2,0,0,0,0|2,0,0]=4 245 B7R0.5 CCC[C@H](N)C(=O)O 69024 [0,2,0,0,0,0|2,0,0]=4 246 B7R0.5 CCC[C@H](O)C(C)C D91474 [0,2,0,0,0,0|1,0,0]=3 247 B7R0.5 CCO[C@@H](C)C(=O)O AC6305 [0,2,0,0,0,0|2,0,0]=4 248 B7R0.5 COC[C@H](N)C(C)C AT12989 [0,2,0,0,0,0|1,0,0]=3 249 B7R0.5 C[C@@H](CCCl)C(=O)Cl AC1921 [0,2,0,0,0,0|1,0,1]=4 250 B7R0.5 NCC[C@H](N)C(=O)O W10603 [0,2,0,0,0,0|2,0,0]=4 251 B7R0.5 N[C@@H](CCS)C(=O)O D90809 [0,2,0,0,0,0|1,1,0]=4 252 B7R0.7 C#CCN(C)CCO W16073 [0,2,0,0,0,0|2,0,0]=4 253 B7R0.7 CCCC(C)CCC D91347 [0,2,0,0,0,0|2,0,0]=4 254 B7R0.7 CSC[C@@H](O)CNN F19434 [0,2,0,0,0,0|2,0,0]=4 255 B7R0.7 O=C(CCO)CCO 20750 [0,2,0,0,0,0|0,0,2]=4 256 B7R0.10 CCC(C)C(C)CC D89816 [0,2,0,0,0,0|2,0,0]=4 257 B7R0.10 CC[C@@H](C)[C@@H](N)CO 28877 [0,2,0,0,0,0|1,0,0]=3 258 B7R0.10 OC(CCl)C(O)CCl D90188 [0,2,0,0,0,0|1,0,0]=3 259 B7R0.10 OCC(Br)C(Br)CO F16799 [0,2,0,0,0,0|1,0,0]=3 260 B7R0.10 O[C@@H](CS)[C@@H](O)CS D97824 [0,2,0,0,0,0|0,1,0]=3 261 B7R0.10 O[C@H](CCl)[C@@H](O)CCl D90186 [0,2,0,0,0,0|1,0,0]=3 262 B7R0.11 C=CC[C@@](C)(O)CC 91346 [0,2,0,0,0,0|1,0,1]=4 263 B7R0.12 CCCC(OC)OC A11051 [0,2,0,0,0,0|1,0,0]=3 264 B7R0.12 CCN(CC)CCO D88192 [0,2,0,0,0,0|2,0,0]=4 265 B7R0.12 CCN(CC)CCO D97833 [0,2,0,0,0,0|2,0,0]=4 266 B7R0.12 COC(CCCl)OC D89518 [0,2,0,0,0,0|1,0,0]=3 267 B7R0.9 CC(C)(N)CC(=O)O 23715 [0,2,0,0,0,0|1,0,1]=4 268 B7R0.9 CC(C)(O)CC(=O)[O-] D90975 [0,2,0,0,0,0|0,0,2]=4 269 B7R0.16 CC(C)[C@H](Cl)C(=O)O C15445 [0,2,0,0,0,0|1,0,1]=4 270 B7R0.16 CC(C)[C@H]([15NH2])C(=O)O 41398 [0,2,0,0,0,0|1,0,1]=4 271 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O I10653 [0,2,0,0,0,0|0,0,2]=4 272 B7R0.14 CC(C)(C)[C@@H](N)CO AT12980 [0,2,0,0,0,0|1,0,0]=3 273 B7R0.14 C\C(=N/O)C(C)(C)O D90882 [0,2,0,0,0,0|1,0,1]=4 274 B7R0.15 CCC(CC)C(C)C T72698 [0,2,0,0,0,0|2,0,0]=4 275 B7R0.15 CN[C@@H](CO)C(=O)O F10793 [0,2,0,0,0,0|1,0,1]=4 276 B7R0.4 CC(=O)NCCCO W12709 [0,2,0,0,0,0|0,0,2]=4 277 B7R0.4 CC(C)CSCCO D91112 [0,2,0,0,0,0|1,0,0]=3 278 B7R0.4 CC(C)NCCCN D91145 [0,2,0,0,0,0|2,0,0]=4 279 B7R0.4 CCC#CC[C@H](C)O D90879 [0,2,0,0,0,0|1,0,0]=3 280 B7R0.4 CCCCCC(C)C D91346 [0,2,0,0,0,0|2,0,0]=4 281 B7R0.4 CCCCC[C@H](C)Cl D89310 [0,2,0,0,0,0|2,0,0]=4 282 B7R0.4 CCCCC[C@H](C)N E70476 [0,2,0,0,0,0|2,0,0]=4 283 B7R0.4 CCCCC[C@H](C)O D97162 [0,2,0,0,0,0|1,0,0]=3 284 B7R0.4 CCOCCC(=O)O F11739 [0,2,0,0,0,0|1,0,1]=4 285 B7R0.4 CCOCCC(C)=O D90475 [0,2,0,0,0,0|0,0,2]=4 286 B7R0.4 CN(C)CCCCO O11091 [0,2,0,0,0,0|2,0,0]=4 287 B7R0.4 COCCNC(C)C D91419 [0,2,0,0,0,0|1,0,0]=3 288 B7R0.4 O=C(O)CCCCO C72352 [0,2,0,0,0,0|1,0,1]=4 289 B7R0.4 OCCOCC(F)F AT25469 [0,2,0,0,0,0|2,0,0]=4 290 B7R0.6 CC(Br)CCC(C)Br D90037 [0,2,0,0,0,0|2,0,0]=4 291 B7R0.6 CC(C)CCC(=O)Cl D91586 [0,2,0,0,0,0|1,0,1]=4 292 B7R0.6 CC(C)CCC(C)C D89815 [0,2,0,0,0,0|2,0,0]=4 293 B7R0.6 CC(C)CC[C@H](C)Br 31370 [0,2,0,0,0,0|2,0,0]=4 294 B7R0.6 CC(C)OCC(=O)O S10646 [0,2,0,0,0,0|1,0,1]=4 295 B7R0.8 CC(C)(C)OCCN AT12487 [0,2,0,0,0,0|2,0,0]=4 296 B7R0.8 CC(C)(C)SCCN AT13945 [0,2,0,0,0,0|2,0,0]=4 297 B7R0.8 CC(C)(C)SCCN D89178 [0,2,0,0,0,0|2,0,0]=4 298 B7R0.8 CCCCC(C)(C)C D89814 [0,2,0,0,0,0|2,0,0]=4 299 B7R0.8 CCNCC(C)(C)O F52547 [0,2,0,0,0,0|1,0,0]=3 300 B5R1.2 OC1CNC1 S11377 [1,0,0,1,0,0|1,0,0]=3 301 B5R1.3 CC[C@H]1CO1 D89036 [1,0,0,1,0,0|0,0,0]=2 302 B5R1.3 FC[C@H]1CO1 AT22387 [1,0,0,1,0,0|1,0,0]=3 303 B5R1.3 NCC1CC1 AT12997 [1,0,0,1,0,0|2,0,0]=4 304 B5R1.3 OCC1CC1 F10303 [1,0,0,1,0,0|1,0,0]=3 305 B5R1.4 C[C@@H]1O[C@@H]1C D85879 [1,0,0,1,0,0|0,0,0]=2 306 B5R1.5 CC1(C)CS1 D91159 [1,0,0,1,0,0|1,1,0]=4 307 B5R1.5 CC1(N)CC1 W10114 [1,0,0,1,0,0|1,0,0]=3 308 B7R1.1 CNC1CCCC1 35688 [0,1,0,1,0,0|2,0,0]=4 309 B7R1.1 CN[C@H]1CCNC1 C14693 [0,1,0,1,0,0|2,0,0]=4 310 B7R1.1 NC[C@H]1CCCO1 S10918 [0,1,0,1,0,0|1,0,0]=3 311 B7R1.1 O=C[C@H]1CCNC1 D87588 [0,1,0,1,0,0|1,0,1]=4 312 B7R1.1 OC[C@H]1CCCN1 11149 [0,1,0,1,0,0|2,0,0]=4 313 B7R1.2 CC1CCC(C)O1 D89954 [0,1,0,1,0,0|1,0,0]=3 314 B7R1.2 CC1CCC(O)C1 D76706 [0,1,0,1,0,0|1,0,0]=3 315 B7R1.3 C[C@@H]1C=CCCC1 D91429 [0,1,0,1,0,0|2,0,0]=4 316 B7R1.3 C[C@@H]1CC=CCC1 D91581 [0,1,0,1,0,0|2,0,0]=4 317 B7R1.3 C[C@H]1CCOCO1 D91290 [0,1,0,1,0,0|0,0,0]=2 318 B7R1.3 ClC1CCNCC1 F14708 [0,1,0,1,0,0|2,0,0]=4 319 B7R1.3 FC1CCCCC1 H10408 [0,1,0,1,0,0|2,0,0]=4 320 B7R1.3 F[C@H]1CCCNC1 P18988 [0,1,0,1,0,0|2,0,0]=4 321 B7R1.3 NC1CCCCC1 D89563 [0,1,0,1,0,0|2,0,0]=4 322 B7R1.3 N[C@H]1CCCNC1 C13585 [0,1,0,1,0,0|2,0,0]=4 323 B7R1.4 ClC1CCOC1Cl D89753 [0,1,0,1,0,0|1,0,0]=3 324 B7R1.4 N[C@@H]1COC[C@@H]1N P15642 [0,1,0,1,0,0|1,0,0]=3 325 B7R1.4 O[C@H]1CCC[C@@H]1O F52991 [0,1,0,1,0,0|1,0,0]=3 326 B7R1.4 O[C@H]1COC[C@H]1O P15622 [0,1,0,1,0,0|0,0,0]=2 327 B7R1.25 NCC1(O)CCC1 F53390 [0,1,0,1,0,0|1,0,0]=3 328 B7R1.12 CC1CC1C(=O)O 79585 [0,1,0,1,0,0|1,0,1]=4 329 B7R1.32 CC1(C)CC1(C)C D92513 [0,1,0,1,0,0|2,0,0]=4 330 B7R1.7 CCCC[C@H]1CO1 D90517 [0,1,0,1,0,0|1,0,0]=3 331 B7R1.7 CCOC[C@H]1CO1 S11916 [0,1,0,1,0,0|1,0,0]=3 332 B7R1.14 CC1(C)OCCO1 D89708 [0,1,0,1,0,0|1,0,0]=3