0 B5R0.1 C=C(C)CCC D91296 [0,0,0,0,0,0|2,0,0]=2 1 B5R0.1 C=CCC(=C)C T72918 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.1 CC#CC(C)=O AC8567 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.1 CC(=O)CCBr D82681 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.1 CCC[C@H](C)N N10856 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.1 CCC[C@H](C)N N15476 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.1 CN(C)CCBr F20843 [0,0,0,0,0,0|4,0,0]=4 7 B5R0.1 CNCC(C)=O 72642 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.1 CONC(C)=O AT24901 [0,0,0,0,0,0|3,0,0]=3 9 B5R0.1 CONC(N)=O AT24902 [0,0,0,0,0,0|3,0,0]=3 10 B5R0.1 CSC[C@H](C)N AT10784 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.1 C[C@H](N)CCO 83613 [0,0,0,0,0,0|3,0,1]=4 12 B5R0.1 C[C@H](N)CCO 83649 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.1 C[C@H](O)CCN D77181 [0,0,0,0,0,0|2,0,1]=3 14 B5R0.1 C[C@H](O)CCN D77194 [0,0,0,0,0,0|2,0,1]=3 15 B5R0.1 C[C@H](O)CNN W10671 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.1 C[C@H](O)CON AT14481 [0,0,0,0,0,0|3,0,1]=4 17 B5R0.1 C[S@](=O)CCN AT24516 [0,0,0,0,0,0|3,0,0]=3 18 B5R0.1 C[S@](=O)CCN AT24517 [0,0,0,0,0,0|3,0,0]=3 19 B5R0.1 C[S@](=O)CCO E72546 [0,0,0,0,0,0|3,0,0]=3 20 B5R0.1 C\C(I)=C/CI AC6903 [0,0,0,0,0,0|3,0,1]=4 21 B5R0.1 C\C=C/B(O)O D78549 [0,0,0,0,0,0|1,0,3]=4 22 B5R0.1 C\C=C\[N+](=O)[O-] AT20719 [0,0,0,0,0,0|1,0,3]=4 23 B5R0.1 N#CCC(=O)Cl 79959 [0,0,0,0,0,0|2,0,1]=3 24 B5R0.1 N=C(N)CCO AT21673 [0,0,0,0,0,0|3,0,0]=3 25 B5R0.1 NCCC(=O)O T70551 [0,0,0,0,0,0|1,0,0]=1 26 B5R0.1 NCCC(N)=O AC6190 [0,0,0,0,0,0|2,0,0]=2 27 B5R0.1 NCC[N+](=O)[O-] AT10581 [0,0,0,0,0,0|2,0,1]=3 28 B5R0.1 NCC[P@H](=O)O S12399 [0,0,0,0,0,0|2,0,0]=2 29 B5R0.1 [2H]C(=O)OCC D98566 [0,0,0,0,0,0|2,0,0]=2 30 B4R0.1 C=C(Br)CN 94099 [1,0,0,0,0,0|3,0,0]=4 31 B4R0.1 C=C(Br)CN AC8267 [1,0,0,0,0,0|3,0,0]=4 32 B4R0.1 C=C(Cl)CI AT26028 [1,0,0,0,0,0|3,0,0]=4 33 B4R0.1 CC(=O)CN D87844 [1,0,0,0,0,0|2,0,0]=3 34 B4R0.1 CC[13C](=O)O D99417 [1,0,0,0,0,0|0,0,0]=1 35 B4R0.1 CC[C@H](C)N 90231 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.1 CC[C@H](C)N N12286 [1,0,0,0,0,0|2,0,1]=4 37 B4R0.1 CC[C@H](C)N N12342 [1,0,0,0,0,0|2,0,1]=4 38 B4R0.1 N=C(N)CF AT24452 [1,0,0,0,0,0|3,0,0]=4 39 B4R0.1 NCC(N)=O FD21645 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.1 [15NH2]CC(=O)O 41444 [1,0,0,0,0,0|1,0,0]=2 41 B4R0.1 [2H]C(=O)NC D99232 [1,0,0,0,0,0|2,0,0]=3 42 B4R0.1 [2H]C(=O)OC D99666 [1,0,0,0,0,0|2,0,0]=3 43 B4R0.1 [2H][C@H](Br)CC D99041 [1,0,0,0,0,0|2,0,1]=4 44 B4R0.2 C#CCSC AT19944 [1,0,0,0,0,0|2,0,1]=4 45 B4R0.2 C=C=CCC T72673 [1,0,0,0,0,0|1,0,2]=4 46 B4R0.2 C=CCCI C77576 [1,0,0,0,0,0|2,0,0]=3 47 B4R0.2 C=CCCN AT25938 [1,0,0,0,0,0|2,0,0]=3 48 B4R0.2 CCNCC T70517 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.2 CC\C=C\Br F11593 [1,0,0,0,0,0|1,0,1]=3 50 B4R0.2 CNCCS AT25552 [1,0,0,0,0,0|1,1,1]=4 51 B4R0.2 COCCS AT13674 [1,0,0,0,0,0|1,1,1]=4 52 B4R0.2 NCCCI AC8002 [1,0,0,0,0,0|2,0,1]=4 53 B4R0.2 NCCCN T70141 [1,0,0,0,0,0|2,0,1]=4 54 B4R0.2 NCCCN T70477 [1,0,0,0,0,0|2,0,1]=4 55 B4R0.2 NCCNO AT14839 [1,0,0,0,0,0|2,0,0]=3 56 B4R0.2 O=C\C=N/O F18478 [1,0,0,0,0,0|2,0,1]=4 57 B4R0.2 O=C\C=N\O F18186 [1,0,0,0,0,0|2,0,1]=4 58 B4R0.2 [2H]OCCC D99167 [1,0,0,0,0,0|2,0,0]=3 59 B6R0.1 C=CCC(=O)NO C91025 [0,1,0,0,0,0|0,0,2]=3 60 B6R0.1 C=C[C@@H](C)CCC T72328 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.1 CCC[C@H](C)CBr S11885 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.1 CCNC(=O)OC C16084 [0,1,0,0,0,0|1,0,0]=2 63 B6R0.1 CCOC(=N)CCl AC8745 [0,1,0,0,0,0|3,0,0]=4 64 B6R0.1 CCOC(=S)SC AC9840 [0,1,0,0,0,0|1,2,0]=4 65 B6R0.1 CNC[C@H](O)CO 56523 [0,1,0,0,0,0|1,0,2]=4 66 B6R0.1 CNC[C@H](O)CO 56531 [0,1,0,0,0,0|1,0,2]=4 67 B6R0.1 COCC(=O)CCl D85993 [0,1,0,0,0,0|2,0,0]=3 68 B6R0.1 COCC(=O)OC F53343 [0,1,0,0,0,0|1,0,0]=2 69 B6R0.1 COC[C@@H](C)CO O10176 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.1 COC[C@@H](N)CO 91276 [0,1,0,0,0,0|2,0,1]=4 71 B6R0.1 COC[C@@H](N)CO 91277 [0,1,0,0,0,0|2,0,1]=4 72 B6R0.1 COC[C@@H](N)CO C90595 [0,1,0,0,0,0|2,0,1]=4 73 B6R0.1 COC[C@@H](O)CN 94766 [0,1,0,0,0,0|2,0,1]=4 74 B6R0.1 COC[C@@H](O)CN 98632 [0,1,0,0,0,0|2,0,1]=4 75 B6R0.1 CONC(=O)CCl AT14830 [0,1,0,0,0,0|3,0,0]=4 76 B6R0.1 CSC[C@@H](N)CO 96818 [0,1,0,0,0,0|2,0,1]=4 77 B6R0.1 CSC[C@@H](N)CO 96819 [0,1,0,0,0,0|2,0,1]=4 78 B6R0.1 C[C@H](CO)CCO 96740 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.1 C\C(=C\CO)CO C92111 [0,1,0,0,0,0|2,0,1]=4 80 B6R0.1 N[C@H](CO)CCO AB10001 [0,1,0,0,0,0|2,0,1]=4 81 B6R0.1 O=C(CCCl)NO AC8818 [0,1,0,0,0,0|1,0,0]=2 82 B6R0.1 O[C@H](CCl)CCCl T70626 [0,1,0,0,0,0|2,0,1]=4 83 B6R0.2 CC(=O)C[N+](=O)[O-] 93726 [0,1,0,0,0,0|1,0,2]=4 84 B6R0.2 CC(C)C[C@H](C)N 90224 [0,1,0,0,0,0|2,0,1]=4 85 B6R0.2 C[C@H](N)CN(C)C AT11417 [0,1,0,0,0,0|3,0,0]=4 86 B6R0.2 C[C@H](N)CN(C)C C78207 [0,1,0,0,0,0|3,0,0]=4 87 B6R0.2 C[C@H](N)CN(C)C C78491 [0,1,0,0,0,0|3,0,0]=4 88 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,1,0,0,0,0|0,0,2]=3 89 B6R0.3 C=C(CC)C(=O)O 81925 [0,1,0,0,0,0|0,0,1]=2 90 B6R0.3 C=C[C@H](N)C(=O)O 33549 [0,1,0,0,0,0|0,0,2]=3 91 B6R0.3 C=C[C@H](N)C(=O)O 33604 [0,1,0,0,0,0|0,0,2]=3 92 B6R0.3 C=C[C@H](N)C(=O)O F31266 [0,1,0,0,0,0|0,0,2]=3 93 B6R0.3 CC(=O)[C@@H](Br)C=O 74260 [0,1,0,0,0,0|2,0,1]=4 94 B6R0.3 CC(O)C(N)CO D75101 [0,1,0,0,0,0|2,0,1]=4 95 B6R0.3 CCC(=O)C(N)=S 94003 [0,1,0,0,0,0|1,1,1]=4 96 B6R0.3 CCC(C)C(C)N 78513 [0,1,0,0,0,0|2,0,1]=4 97 B6R0.3 CCC(N)C(C)O N14662 [0,1,0,0,0,0|1,0,1]=3 98 B6R0.3 CC[C@H](N)C(C)C 74049 [0,1,0,0,0,0|2,0,1]=4 99 B6R0.3 CC[C@H](S)C(=O)O F11548 [0,1,0,0,0,0|0,0,0]=1 100 B6R0.3 C[C@@H](CN)C(=O)O 32005 [0,1,0,0,0,0|1,0,0]=2 101 B6R0.3 C[C@@H](O)[C@@H](N)CO D75102 [0,1,0,0,0,0|2,0,1]=4 102 B6R0.3 C[C@@H](O)[C@@H](N)CO D75104 [0,1,0,0,0,0|2,0,1]=4 103 B6R0.3 C[C@H](C#N)C(=O)O C77562 [0,1,0,0,0,0|1,0,1]=3 104 B6R0.3 C[C@H](ON)C(=O)O AT14508 [0,1,0,0,0,0|2,0,0]=3 105 B6R0.3 C\C=C(/Cl)C(=O)O A50964 [0,1,0,0,0,0|0,0,2]=3 106 B6R0.3 NC(=O)[C@@H](N)CO D75097 [0,1,0,0,0,0|2,0,0]=3 107 B6R0.3 NC(=O)[C@@H](N)CO D75099 [0,1,0,0,0,0|2,0,0]=3 108 B6R0.3 NC[C@H](F)C(=O)O 94840 [0,1,0,0,0,0|1,0,0]=2 109 B6R0.3 NC[C@H](F)C(=O)O 94844 [0,1,0,0,0,0|1,0,0]=2 110 B6R0.3 NC[C@H](F)C(=O)O 94847 [0,1,0,0,0,0|1,0,0]=2 111 B6R0.3 N[C@@H](CCl)C(=O)O FD21125 [0,1,0,0,0,0|1,0,0]=2 112 B6R0.3 O=C(O)[C@@H](Br)CF AT22926 [0,1,0,0,0,0|1,0,0]=2 113 B6R0.3 O=C(O)[C@@H](Cl)CO 21136 [0,1,0,0,0,0|1,0,0]=2 114 B6R0.3 [15NH2][C@@H](CO)C(=O)O 41392 [0,1,0,0,0,0|1,0,0]=2 115 B6R0.4 C=C(C)CCCO 71061 [0,1,0,0,0,0|2,0,0]=3 116 B6R0.4 C=C\C=C/C(=O)O C74528 [0,1,0,0,0,0|0,0,3]=4 117 B6R0.4 C=C\C=C\C(=O)O 35918 [0,1,0,0,0,0|0,0,3]=4 118 B6R0.4 CC#CCC(=O)O AT21835 [0,1,0,0,0,0|0,0,1]=2 119 B6R0.4 CCCNC(=S)[S-] I11294 [0,1,0,0,0,0|0,2,0]=3 120 B6R0.4 CCNCC(=O)O T72729 [0,1,0,0,0,0|0,0,0]=1 121 B6R0.4 CCNC[C@H](C)O 91070 [0,1,0,0,0,0|1,0,1]=3 122 B6R0.4 CCONC(C)=O AT24904 [0,1,0,0,0,0|2,0,0]=3 123 B6R0.4 CNCCC(N)=O C78256 [0,1,0,0,0,0|1,0,0]=2 124 B6R0.4 COCOC(C)=O D72003 [0,1,0,0,0,0|2,0,0]=3 125 B6R0.4 C[C@H](N)CCCO AT20758 [0,1,0,0,0,0|2,0,1]=4 126 B6R0.4 C[C@H](O)CCC#N F51113 [0,1,0,0,0,0|1,0,2]=4 127 B6R0.4 C[C@H](O)CCCBr A11305 [0,1,0,0,0,0|1,0,1]=3 128 B6R0.4 C[C@H](O)CCCN AT20756 [0,1,0,0,0,0|1,0,1]=3 129 B6R0.4 NC(=O)CCCO AT20755 [0,1,0,0,0,0|1,0,0]=2 130 B6R0.4 NC(=S)NCCO AT24984 [0,1,0,0,0,0|2,1,0]=4 131 B6R0.4 NCCCC(=O)O T70552 [0,1,0,0,0,0|0,0,0]=1 132 B6R0.4 NCCCC(N)=O AC5898 [0,1,0,0,0,0|1,0,0]=2 133 B6R0.4 NOCCC(=O)O AT14539 [0,1,0,0,0,0|1,0,0]=2 134 B6R0.4 O=C(Cl)OCCF AT25498 [0,1,0,0,0,0|2,0,0]=3 135 B6R0.4 O=[N+]([O-])CCCO A12344 [0,1,0,0,0,0|1,0,1]=3 136 B6R0.4 [2H][C@H](Br)CCCC D99408 [0,1,0,0,0,0|2,0,1]=4 137 B6R0.5 CCCC(C)(C)C D87693 [0,1,0,0,0,0|2,0,1]=4 138 B6R0.5 CCCP(=O)(Cl)Cl F17192 [0,1,0,0,0,0|2,0,0]=3 139 B6R0.5 CCNS(N)(=O)=O AT20292 [0,1,0,0,0,0|2,0,1]=4 140 B6R0.5 CCOS(=O)(=O)O 44479 [0,1,0,0,0,0|2,0,0]=3 141 B6R0.5 CCOS(=O)(=O)[O-] D78454 [0,1,0,0,0,0|2,0,1]=4 142 B6R0.5 CCO[P@@](C)(=O)O 88048 [0,1,0,0,0,0|2,0,0]=3 143 B6R0.5 O=S(=O)(F)CCO AT23207 [0,1,0,0,0,0|2,0,1]=4 144 B6R1.2 FC1CCCC1 T71800 [0,0,0,1,0,0|2,0,1]=4 145 B6R1.2 N=C1NCCN1 AT25110 [0,0,0,1,0,0|3,0,0]=4 146 B6R1.2 O=C1CCON1 A11072 [0,0,0,1,0,0|2,0,0]=3 147 B6R1.2 O=C1CNCN1 C15062 [0,0,0,1,0,0|2,0,0]=3 148 B6R1.5 CC1CC(C)N1 P20516 [0,0,0,1,0,0|2,0,1]=4 149 B6R1.5 C[C@H]1CC(=O)N1 D72859 [0,0,0,1,0,0|1,0,0]=2 150 B6R1.5 C[C@H]1C[C@@H](C)N1 D79633 [0,0,0,1,0,0|2,0,1]=4 151 B6R1.5 NC1CC(=O)C1 D78737 [0,0,0,1,0,0|2,0,0]=3 152 B6R1.5 N[C@H]1C[C@@H](O)C1 29968 [0,0,0,1,0,0|2,0,1]=4 153 B6R1.5 O[C@H]1C[C@H](Br)C1 AT12400 [0,0,0,1,0,0|2,0,1]=4 154 B6R1.8 CC[C@H]1C[C@@H]1N AT11453 [0,0,0,1,0,0|2,0,1]=4 155 B6R1.8 CC[C@H]1C[C@@H]1N AT11457 [0,0,0,1,0,0|2,0,1]=4 156 B6R1.10 O=S1(=O)CCC1 A12652 [0,0,0,1,0,0|1,0,1]=3 157 B6R1.11 C=C(C)[C@@H]1CO1 S11333 [0,0,0,1,0,0|3,0,0]=4 158 B6R1.11 O=C(O)[C@@H]1CO1 C10184 [0,0,0,1,0,0|1,0,0]=2 159 B3R0.1 CCCN T71779 [2,0,0,0,0,0|1,0,0]=3 160 B3R0.1 NCCI AC7986 [2,0,0,0,0,0|2,0,0]=4 161 B3R0.1 [2H]CCBr D98237 [2,0,0,0,0,0|2,0,0]=4 162 B3R0.1 [2H]OC=O D99054 [2,0,0,0,0,0|2,0,0]=4 163 B3R0.1 [2H]OCC D99756 [2,0,0,0,0,0|2,0,0]=4 164 B3R0.2 CC(=N)N T70291 [2,0,0,0,0,0|2,0,0]=4 165 B3R0.2 CC(=O)O 41449 [2,0,0,0,0,0|0,0,0]=2 166 B3R0.2 CC(=O)[O-] D76174 [2,0,0,0,0,0|0,0,1]=3 167 B3R0.2 CC(=O)[O-] F20820 [2,0,0,0,0,0|0,0,1]=3 168 B3R0.2 CC(=O)[O-] T72577 [2,0,0,0,0,0|0,0,1]=3 169 B3R0.2 CC([15NH2])=O 41452 [2,0,0,0,0,0|1,0,0]=3 170 B3R0.2 C[13C](=O)[O-] D99050 [2,0,0,0,0,0|0,0,1]=3 171 B3R0.2 C[S@@](N)=O A10759 [2,0,0,0,0,0|2,0,0]=4 172 B3R0.2 N[13C](N)=O 41441 [2,0,0,0,0,0|2,0,0]=4 173 B3R0.2 O=C([O-])[O-] H11985 [2,0,0,0,0,0|1,0,1]=4 174 B3R0.2 [2H]C(=O)O T73068 [2,0,0,0,0,0|1,0,0]=3 175 B3R0.2 [2H]C(=O)[O-] D97993 [2,0,0,0,0,0|1,0,1]=4 176 B3R0.2 [2H]C(N)=O D97871 [2,0,0,0,0,0|2,0,0]=4 177 B5R0.3 C=C(CC)CBr C77504 [1,1,0,0,0,0|2,0,0]=4 178 B5R0.3 C=C(CC)CC D90428 [1,1,0,0,0,0|2,0,0]=4 179 B5R0.3 CCC(=O)CCl AT22640 [1,1,0,0,0,0|1,0,0]=3 180 B5R0.3 CC[C@H](C)CO 88660 [1,1,0,0,0,0|1,0,1]=4 181 B5R0.3 CC[C@H](C)ON AT14504 [1,1,0,0,0,0|1,0,1]=4 182 B5R0.3 CNC(=O)NN A50867 [1,1,0,0,0,0|2,0,0]=4 183 B5R0.3 COC(=N)CCl H10399 [1,1,0,0,0,0|2,0,0]=4 184 B5R0.3 O=C[C@@H](O)CO C15860 [1,1,0,0,0,0|1,0,1]=4 185 B5R0.3 O=C[C@@H](O)CO S10019 [1,1,0,0,0,0|1,0,1]=4 186 B5R0.4 COS(=O)(=O)O 44493 [1,1,0,0,0,0|2,0,0]=4 187 B5R0.4 [2H]C([2H])(O)CC D99543 [1,1,0,0,0,0|1,0,1]=4 188 B5R0.5 C=C(C)C(=O)[O-] F14145 [1,1,0,0,0,0|0,0,2]=4 189 B5R0.5 CC(=O)[C@H](C)N 91522 [1,1,0,0,0,0|1,0,0]=3 190 B5R0.5 CC(C)C(=O)O A11457 [1,1,0,0,0,0|0,0,0]=2 191 B5R0.5 CC(C)S(=O)[O-] AT25017 [1,1,0,0,0,0|1,0,1]=4 192 B5R0.5 CC(C)[13C](=O)[O-] D99296 [1,1,0,0,0,0|0,0,1]=3 193 B5R0.5 CC(C)[S@](=O)[O-] C11403 [1,1,0,0,0,0|1,0,1]=4 194 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [1,1,0,0,0,0|1,0,0]=3 195 B5R0.5 C[C@H](F)C(=O)O 36890 [1,1,0,0,0,0|0,0,0]=2 196 B5R0.5 C[C@H](N)C(N)=O FD21067 [1,1,0,0,0,0|1,0,0]=3 197 B5R0.5 C[C@H](O)C(=N)N F21307 [1,1,0,0,0,0|2,0,0]=4 198 B5R0.5 C[C@H](O)[C@@H](C)N N16999 [1,1,0,0,0,0|1,0,1]=4 199 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [1,1,0,0,0,0|0,0,0]=2 200 B5R0.5 [2H]C(=O)N(C)C D99052 [1,1,0,0,0,0|2,0,0]=4 201 B5R0.5 [2H]N(C)C(C)=O D99692 [1,1,0,0,0,0|2,0,0]=4 202 B5R0.2 C#CCCOC AC9661 [1,1,0,0,0,0|1,0,1]=4 203 B5R0.2 C#CCNCC AT19974 [1,1,0,0,0,0|1,0,1]=4 204 B5R0.2 C=CCCC#N C16042 [1,1,0,0,0,0|1,0,1]=4 205 B5R0.2 C=CCCON S12259 [1,1,0,0,0,0|2,0,0]=4 206 B5R0.2 CCCC#CI T71796 [1,1,0,0,0,0|1,0,1]=4 207 B5R0.2 CCCCNN AC6660 [1,1,0,0,0,0|1,0,1]=4 208 B5R0.2 CCCCNO AT14838 [1,1,0,0,0,0|0,0,1]=3 209 B5R0.2 CCCNOC AT24927 [1,1,0,0,0,0|1,0,0]=3 210 B5R0.2 CNCCSC D87904 [1,1,0,0,0,0|2,0,0]=4 211 B5R0.2 COCCNN AC7088 [1,1,0,0,0,0|2,0,0]=4 212 B5R0.2 CONCCO AT24903 [1,1,0,0,0,0|1,0,1]=4 213 B5R0.2 C\C=C\CCN AT22492 [1,1,0,0,0,0|1,0,1]=4 214 B5R0.2 N#CCCCN N13271 [1,1,0,0,0,0|1,0,1]=4 215 B5R0.2 NCCCNN W10659 [1,1,0,0,0,0|2,0,0]=4 216 B5R0.2 NCCCNO AT14843 [1,1,0,0,0,0|1,0,0]=3 217 B5R0.2 NNCCCO W10664 [1,1,0,0,0,0|1,0,1]=4 218 B5R0.2 NOCCCO P16653 [1,1,0,0,0,0|1,0,1]=4 219 B5R0.2 [2H]OCCCC D98922 [1,1,0,0,0,0|0,0,1]=3 220 B7R0.2 C=C(C)C[C@@H](C)CC T70395 [0,2,0,0,0,0|2,0,0]=4 221 B7R0.2 CC(=O)N[C@@H](C)CO C91213 [0,2,0,0,0,0|2,0,0]=4 222 B7R0.2 CC(C)CC(=O)CN F50535 [0,2,0,0,0,0|1,0,0]=3 223 B7R0.2 CC\C(C)=C/C(=O)O 64163 [0,2,0,0,0,0|0,0,1]=3 224 B7R0.2 COC(=O)CN(C)C F21349 [0,2,0,0,0,0|1,0,0]=3 225 B7R0.2 COC(=O)C[C@H](C)N N13255 [0,2,0,0,0,0|0,0,0]=2 226 B7R0.2 C[C@H](CCl)CC(=O)Cl AC1923 [0,2,0,0,0,0|1,0,0]=3 227 B7R0.2 N[C@H](CO)CC(=O)O FD10277 [0,2,0,0,0,0|0,0,0]=2 228 B7R0.2 N[C@H](CO)CC(=O)O FD10309 [0,2,0,0,0,0|0,0,0]=2 229 B7R0.2 [2H]OC(=O)CN([2H])[2H] D99713 [0,2,0,0,0,0|2,0,0]=4 230 B7R0.3 CCC(=O)OCOC D72002 [0,2,0,0,0,0|2,0,0]=4 231 B7R0.3 CCCC[C@H](N)CO D75114 [0,2,0,0,0,0|1,0,1]=4 232 B7R0.3 CCCC[C@H](N)CO H10583 [0,2,0,0,0,0|1,0,1]=4 233 B7R0.3 CCCNC(=O)CN C78397 [0,2,0,0,0,0|1,0,0]=3 234 B7R0.3 CCONC(=O)CN AT14835 [0,2,0,0,0,0|2,0,0]=4 235 B7R0.3 CNC(=O)NCCO AT23083 [0,2,0,0,0,0|2,0,0]=4 236 B7R0.3 CNC(=O)OCCO AT13707 [0,2,0,0,0,0|2,0,0]=4 237 B7R0.3 CNOCC(=O)OC AT14517 [0,2,0,0,0,0|1,0,0]=3 238 B7R0.3 COC(=N)CCCCl C76486 [0,2,0,0,0,0|1,0,0]=3 239 B7R0.3 COC(=O)CCCN 32601 [0,2,0,0,0,0|0,0,0]=2 240 B7R0.3 COC(=O)NCCN AT13709 [0,2,0,0,0,0|1,0,0]=3 241 B7R0.3 COC(=O)\C=C\CO AT12483 [0,2,0,0,0,0|0,0,2]=4 242 B7R0.5 CC(=O)[C@@H](C)CCBr AC2947 [0,2,0,0,0,0|1,0,0]=3 243 B7R0.5 CCCC(=O)C(N)=O AC9508 [0,2,0,0,0,0|0,0,1]=3 244 B7R0.5 CCC[C@H](O)C(N)=O AC9726 [0,2,0,0,0,0|0,0,1]=3 245 B7R0.5 CN(C)C(=O)CCCl F53638 [0,2,0,0,0,0|2,0,0]=4 246 B7R0.5 CN(C)C(=O)CCN P17578 [0,2,0,0,0,0|2,0,0]=4 247 B7R0.5 CNC[C@H](N)C(=O)O 88602 [0,2,0,0,0,0|0,0,0]=2 248 B7R0.5 C[Se]C[C@H](N)C(=O)O C16524 [0,2,0,0,0,0|0,0,0]=2 249 B7R0.5 NCC[C@H](F)C(=O)O F19724 [0,2,0,0,0,0|0,0,0]=2 250 B7R0.5 NCC[C@H](N)C(=O)O F10323 [0,2,0,0,0,0|0,0,0]=2 251 B7R0.7 CCC[C@H](N)CCO N15481 [0,2,0,0,0,0|1,0,1]=4 252 B7R0.7 CCC[C@H](N)CCO N15482 [0,2,0,0,0,0|1,0,1]=4 253 B7R0.7 CCOC(=O)C=[N+]=[N-] D87242 [0,2,0,0,0,0|2,0,0]=4 254 B7R0.7 CCOC(=O)CCN F19878 [0,2,0,0,0,0|1,0,0]=3 255 B7R0.7 CCOC(=O)\C=C\[O-] P10114 [0,2,0,0,0,0|1,0,1]=4 256 B7R0.7 CCSC(=O)OCI C77591 [0,2,0,0,0,0|1,0,0]=3 257 B7R0.7 O=C(CCBr)CCBr 52047 [0,2,0,0,0,0|2,0,0]=4 258 B7R0.10 C=C(CC)C(=O)OC 82635 [0,2,0,0,0,0|0,0,1]=3 259 B7R0.10 CCC(C)C(N)CO D75056 [0,2,0,0,0,0|1,0,1]=4 260 B7R0.10 CNC(=O)[C@@H](N)CO N10757 [0,2,0,0,0,0|2,0,0]=4 261 B7R0.10 COC(=O)[C@@H](Br)CF AT23055 [0,2,0,0,0,0|1,0,0]=3 262 B7R0.10 COC(=O)[C@@H](C)C=O AC6281 [0,2,0,0,0,0|1,0,1]=4 263 B7R0.10 COC(=O)[C@@H](Cl)C=O 89839 [0,2,0,0,0,0|1,0,1]=4 264 B7R0.10 COC(=O)[C@@H](F)CN 94842 [0,2,0,0,0,0|1,0,0]=3 265 B7R0.10 COC(=O)[C@@H](N)CO D87908 [0,2,0,0,0,0|1,0,0]=3 266 B7R0.10 COC(=O)[C@@H](O)CN A11345 [0,2,0,0,0,0|1,0,0]=3 267 B7R0.10 COC(=O)[C@H](C)OC 29231 [0,2,0,0,0,0|1,0,0]=3 268 B7R0.10 O=C[C@@H](O)[C@@H](O)CO T72661 [0,2,0,0,0,0|1,0,1]=4 269 B7R0.10 [C-]#[N+][C@@H](C)C(=O)OC AC8795 [0,2,0,0,0,0|1,0,1]=4 270 B7R0.9 C=C(C)CC(C)(C)C F21333 [0,2,0,0,0,0|2,0,0]=4 271 B7R0.9 CC(=O)CC(C)(C)N F18062 [0,2,0,0,0,0|1,0,0]=3 272 B7R0.9 C[C@H](N)CS(C)(=O)=O AT10786 [0,2,0,0,0,0|1,0,1]=4 273 B7R0.9 C[N+](C)(C)CC(=O)Cl S12388 [0,2,0,0,0,0|2,0,0]=4 274 B7R0.9 NC(=O)CC(F)(F)F C15826 [0,2,0,0,0,0|2,0,0]=4 275 B7R0.9 NS(=O)(=O)CC(=O)O AT20621 [0,2,0,0,0,0|2,0,0]=4 276 B7R0.9 [2H]C([2H])(C)CC(=O)O D99060 [0,2,0,0,0,0|0,0,0]=2 277 B7R0.9 [2H]C([2H])(O)CC(C)C D99501 [0,2,0,0,0,0|1,0,1]=4 278 B7R0.9 [2H]C([2H])([2H])CC(=O)O D98684 [0,2,0,0,0,0|1,0,0]=3 279 B7R0.16 C=C(C)[C@H](N)C(=O)O N10436 [0,2,0,0,0,0|0,0,1]=3 280 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,2,0,0,0,0|1,0,1]=4 281 B7R0.16 CC(C)=C(Cl)C(=O)O A50965 [0,2,0,0,0,0|0,0,2]=4 282 B7R0.16 CC(C)[C@H](F)C(=O)O AT16244 [0,2,0,0,0,0|0,0,0]=2 283 B7R0.13 C=C[C@](C)(O)C(=O)O AT23392 [0,2,0,0,0,0|0,0,2]=4 284 B7R0.13 CC(C)(CBr)C(=O)O AC8762 [0,2,0,0,0,0|1,0,0]=3 285 B7R0.13 CC(C)(CCl)C(N)=O AT25939 [0,2,0,0,0,0|2,0,0]=4 286 B7R0.13 CC[C@](C)(N)C(=O)O 75102 [0,2,0,0,0,0|0,0,0]=2 287 B7R0.13 COC(C)(C)C(C)=O S10204 [0,2,0,0,0,0|2,0,0]=4 288 B7R0.13 O=C(Cl)[C@@](F)(Cl)CCl AT22449 [0,2,0,0,0,0|2,0,0]=4 289 B7R0.13 O=C(O)C(F)(F)CO AT12476 [0,2,0,0,0,0|1,0,0]=3 290 B7R0.13 [2H]C([2H])(CC)C(=O)Cl D99427 [0,2,0,0,0,0|1,0,0]=3 291 B7R0.13 [2H]C([2H])(CC)C(=O)O D98810 [0,2,0,0,0,0|0,0,0]=2 292 B7R0.15 CCC(CC)C(N)=O AC2944 [0,2,0,0,0,0|1,0,0]=3 293 B7R0.15 CC[C@@H](CN)C(=O)O 97589 [0,2,0,0,0,0|0,0,0]=2 294 B7R0.15 COC(OC)C(=O)O AT19758 [0,2,0,0,0,0|1,0,0]=3 295 B7R0.15 NC[C@@H](CO)C(=O)O FD10273 [0,2,0,0,0,0|1,0,0]=3 296 B7R0.4 C#CCNCC(=O)O AT20711 [0,2,0,0,0,0|0,0,1]=3 297 B7R0.4 C#CCOCC(=O)O AT18966 [0,2,0,0,0,0|0,0,1]=3 298 B7R0.4 C#CCOCC(N)=O AT20727 [0,2,0,0,0,0|1,0,1]=4 299 B7R0.4 C#CCSCC(=O)O AT18970 [0,2,0,0,0,0|0,0,1]=3 300 B7R0.4 C=C(C)CC\C=C\C T72820 [0,2,0,0,0,0|2,0,0]=4 301 B7R0.4 C=CCOCC(=O)O D77063 [0,2,0,0,0,0|0,0,1]=3 302 B7R0.4 CC(=O)NCCCN AR2174 [0,2,0,0,0,0|1,0,0]=3 303 B7R0.4 CCCCCC(N)=S W19000 [0,2,0,0,0,0|1,1,0]=4 304 B7R0.4 CCNCCC(N)=O A11725 [0,2,0,0,0,0|1,0,0]=3 305 B7R0.4 CC\C=C/CC(=O)O F18341 [0,2,0,0,0,0|0,0,0]=2 306 B7R0.4 CNCCCC(N)=O AB11605 [0,2,0,0,0,0|1,0,0]=3 307 B7R0.4 CNCCNC(C)=O C77870 [0,2,0,0,0,0|1,0,0]=3 308 B7R0.4 COCCC[N+](=O)[O-] E70181 [0,2,0,0,0,0|1,0,1]=4 309 B7R0.4 COC\C=C\C(=O)O P17072 [0,2,0,0,0,0|0,0,1]=3 310 B7R0.4 C[S@](=O)CCCCN 13216 [0,2,0,0,0,0|2,0,0]=4 311 B7R0.4 NC(=O)CCCCBr AC9465 [0,2,0,0,0,0|1,0,0]=3 312 B7R0.4 NC(=O)CCCCCl AC5718 [0,2,0,0,0,0|1,0,0]=3 313 B7R0.4 NCCCCC(N)=O AC3685 [0,2,0,0,0,0|1,0,0]=3 314 B7R0.4 NCCSCC(=O)O AT25571 [0,2,0,0,0,0|0,0,0]=2 315 B7R0.4 O=C(Cl)COCCCl AT18762 [0,2,0,0,0,0|1,0,0]=3 316 B7R0.6 C=C(Br)CCC(=O)O C11119 [0,2,0,0,0,0|0,0,1]=3 317 B7R0.6 CC(=S)NCC(=O)O D92690 [0,2,0,0,0,0|0,0,1]=3 318 B7R0.6 CC(C)OC[C@H](C)O T72421 [0,2,0,0,0,0|1,0,1]=4 319 B7R0.6 C[S+](C)CCC(=O)[O-] F16477 [0,2,0,0,0,0|0,0,1]=3 320 B7R0.8 CCCOS(=O)(=O)[O-] A11420 [0,2,0,0,0,0|1,0,1]=4 321 B7R0.8 CNCCS(N)(=O)=O AT20776 [0,2,0,0,0,0|1,0,1]=4 322 B7R0.8 COCCS(=O)(=O)F AT23209 [0,2,0,0,0,0|1,0,1]=4 323 B7R0.8 COCCS(N)(=O)=O AT20623 [0,2,0,0,0,0|1,0,1]=4 324 B7R0.8 CSCCS(=O)(=O)Cl AT12633 [0,2,0,0,0,0|1,0,1]=4 325 B7R0.8 NCCCS(N)(=O)=O C77596 [0,2,0,0,0,0|1,0,1]=4 326 B7R0.8 NS(=O)(=O)CCCF AT20762 [0,2,0,0,0,0|1,0,1]=4 327 B7R0.8 NS(=O)(=O)CCCO C77508 [0,2,0,0,0,0|1,0,1]=4 328 B7R0.8 O=S(=O)(F)CCCCl AT23211 [0,2,0,0,0,0|1,0,1]=4 329 B7R0.8 O=S(=O)(F)CCCF AT23210 [0,2,0,0,0,0|1,0,1]=4 330 B7R0.8 O=S(=O)(F)CCCO AT23208 [0,2,0,0,0,0|1,0,1]=4 331 B5R1.2 O=C1CNC1 D87722 [1,0,0,1,0,0|2,0,0]=4 332 B5R1.1 C1=NCCO1 F18129 [1,0,0,1,0,0|1,0,0]=3 333 B5R1.1 C1=NNCC1 F12428 [1,0,0,1,0,0|2,0,0]=4 334 B5R1.1 C1CNOC1 F14141 [1,0,0,1,0,0|1,0,0]=3 335 B7R1.1 COC1=NCCN1 D98226 [0,1,0,1,0,0|2,0,0]=4 336 B7R1.1 NOC1CCCC1 97656 [0,1,0,1,0,0|1,0,1]=4 337 B7R1.1 OC[C@H]1CCCN1 11147 [0,1,0,1,0,0|1,0,1]=4 338 B7R1.1 ONC1CCCC1 33366 [0,1,0,1,0,0|1,0,1]=4 339 B7R1.1 ONC1CCCC1 33756 [0,1,0,1,0,0|1,0,1]=4 340 B7R1.2 CC1=N[C@@H](C)CS1 C92282 [0,1,0,1,0,0|2,0,0]=4 341 B7R1.2 CC1CC(O)CN1 AT24888 [0,1,0,1,0,0|1,0,1]=4 342 B7R1.2 CN1CCC(=O)C1 64219 [0,1,0,1,0,0|1,0,0]=3 343 B7R1.2 C[C@@H]1CNC(=O)C1 P15842 [0,1,0,1,0,0|1,0,0]=3 344 B7R1.2 C[C@@H]1COC(=O)C1 AT23255 [0,1,0,1,0,0|0,0,0]=2 345 B7R1.2 C[C@H]1CN=C(N)N1 AT25109 [0,1,0,1,0,0|2,0,0]=4 346 B7R1.2 C[C@H]1CNC(=O)O1 C13778 [0,1,0,1,0,0|0,0,0]=2 347 B7R1.2 C[C@H]1COC(=O)N1 C77658 [0,1,0,1,0,0|1,0,0]=3 348 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [0,1,0,1,0,0|1,0,0]=3 349 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [0,1,0,1,0,0|1,0,0]=3 350 B7R1.2 N[C@H]1CCC(=O)C1 C14417 [0,1,0,1,0,0|1,0,0]=3 351 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [0,1,0,1,0,0|1,0,1]=4 352 B7R1.2 O=C1CCC(=S)N1 N13285 [0,1,0,1,0,0|1,0,1]=4 353 B7R1.2 O=C1CC[C@H](F)C1 P11910 [0,1,0,1,0,0|1,0,0]=3 354 B7R1.2 O=C1CN[C@@H](S)S1 T72832 [0,1,0,1,0,0|1,1,0]=4 355 B7R1.2 O=C1C[C@H](S)CN1 39278 [0,1,0,1,0,0|1,0,0]=3 356 B7R1.3 BrC1=CCCNC1 D85784 [0,1,0,1,0,0|2,0,0]=4 357 B7R1.3 C=C1CCCNC1 W15931 [0,1,0,1,0,0|2,0,0]=4 358 B7R1.3 C=C1CCNCC1 33821 [0,1,0,1,0,0|2,0,0]=4 359 B7R1.3 CC1=CCOCC1 F17726 [0,1,0,1,0,0|2,0,0]=4 360 B7R1.3 ClC1=CCCCC1 FD10699 [0,1,0,1,0,0|2,0,0]=4 361 B7R1.3 N[C@H]1CCCOC1 F31015 [0,1,0,1,0,0|1,0,1]=4 362 B7R1.3 N[C@H]1CCCOC1 P11042 [0,1,0,1,0,0|1,0,1]=4 363 B7R1.3 O=S1CCOCC1 A51207 [0,1,0,1,0,0|2,0,0]=4 364 B7R1.3 OC1=CN=NCC1 S11490 [0,1,0,1,0,0|2,0,0]=4 365 B7R1.3 S=C1CCCCC1 N16924 [0,1,0,1,0,0|1,1,0]=4 366 B7R1.4 C[C@H]1CCNC1=O C74322 [0,1,0,1,0,0|1,0,0]=3 367 B7R1.4 C[C@H]1CNCC1=O F13737 [0,1,0,1,0,0|2,0,0]=4 368 B7R1.4 C[C@H]1COCC1=O AT13358 [0,1,0,1,0,0|2,0,0]=4 369 B7R1.4 N[C@@H]1CCC[C@@H]1O P12481 [0,1,0,1,0,0|1,0,1]=4 370 B7R1.4 N[C@H]1CCOC1=O S11138 [0,1,0,1,0,0|0,0,0]=2 371 B7R1.4 O=C1CCCC1=O AC2232 [0,1,0,1,0,0|0,0,1]=3 372 B7R1.4 O[C@H]1CCC[C@@H]1O W19719 [0,1,0,1,0,0|0,0,2]=4 373 B7R1.10 C=C[C@@H]1CC(=O)N1 AT19037 [0,1,0,1,0,0|1,0,1]=4 374 B7R1.10 CCC1CC(=O)C1 P12513 [0,1,0,1,0,0|1,0,0]=3 375 B7R1.10 CNC1CC(O)C1 AT20141 [0,1,0,1,0,0|1,0,1]=4 376 B7R1.10 NCC1CC(=O)C1 A12025 [0,1,0,1,0,0|1,0,0]=3 377 B7R1.10 NCC1CC(O)C1 P11686 [0,1,0,1,0,0|1,0,1]=4 378 B7R1.10 NC[C@H]1C[C@@H](O)C1 P11930 [0,1,0,1,0,0|1,0,1]=4 379 B7R1.10 NC[C@H]1C[C@H](O)C1 P12114 [0,1,0,1,0,0|1,0,1]=4 380 B7R1.21 CCCC1(O)CC1 AT11368 [0,1,0,1,0,0|1,0,1]=4 381 B7R1.22 CCC(=O)C1CC1 P11281 [0,1,0,1,0,0|1,0,0]=3 382 B7R1.22 NCC(=O)C1CC1 C77542 [0,1,0,1,0,0|1,0,0]=3 383 B7R1.22 NC[C@H](O)C1CC1 V10284 [0,1,0,1,0,0|1,0,1]=4 384 B7R1.22 N[C@@H](CO)C1CC1 AT25644 [0,1,0,1,0,0|1,0,1]=4 385 B7R1.22 N[C@@H](CO)C1CC1 N11216 [0,1,0,1,0,0|1,0,1]=4 386 B7R1.25 CC1(C=O)CCC1 90943 [0,1,0,1,0,0|1,0,1]=4 387 B7R1.12 NC(=O)[C@@H]1C[C@@H]1F CS3444 [0,1,0,1,0,0|1,0,0]=3 388 B7R1.12 NC(=O)[C@H]1C[C@@H]1F CS3447 [0,1,0,1,0,0|1,0,0]=3 389 B7R1.16 O=S1(=O)CC(Cl)C1 20267 [0,1,0,1,0,0|1,0,1]=4 390 B7R1.20 CC(=O)CC1CC1 N12620 [0,1,0,1,0,0|1,0,0]=3 391 B7R1.20 N=C(N)NC1CC1 W18732 [0,1,0,1,0,0|2,0,0]=4 392 B7R1.20 NC(N)=NC1CC1 D86252 [0,1,0,1,0,0|2,0,0]=4 393 B7R1.18 NC(=O)C1CNC1 E73179 [0,1,0,1,0,0|1,0,0]=3 394 B7R1.18 NC(=O)C1COC1 D86258 [0,1,0,1,0,0|1,0,0]=3 395 B7R1.18 NC(=S)C1CCC1 N12939 [0,1,0,1,0,0|1,1,0]=4 396 B7R1.18 NC(=S)N1CCC1 AT24983 [0,1,0,1,0,0|1,1,0]=4 397 B7R1.18 O=[N+]([O-])C1COC1 P16048 [0,1,0,1,0,0|1,0,1]=4 398 B7R1.19 CC(=O)C1(F)CC1 W10354 [0,1,0,1,0,0|1,0,0]=3 399 B7R1.19 O=C(O)C1(Cl)CC1 96431 [0,1,0,1,0,0|0,0,0]=2 400 B7R1.19 [2H]C1(C(=O)O)CC1 D99317 [0,1,0,1,0,0|0,0,0]=2 401 B7R1.14 O=S1(=O)NCCO1 38526 [0,1,0,1,0,0|2,0,0]=4 402 B7R1.26 O=S(=O)(F)C1CC1 AT20657 [0,1,0,1,0,0|1,0,1]=4 403 B7R1.26 [2H]C([2H])(O)C1CC1 D98448 [0,1,0,1,0,0|1,0,1]=4