0 B5R0.5 C=C(Br)C(=O)O AB10359 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.5 C=C(C)C(=C)C F14891 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.5 C=C(C)C(=O)[O-] F16474 [0,0,0,0,0,0|0,0,3]=3 3 B5R0.5 C=C(Cl)C(=O)O D93171 [0,0,0,0,0,0|1,0,2]=3 4 B5R0.5 C=C(F)C(=O)O 29128 [0,0,0,0,0,0|1,0,2]=3 5 B5R0.5 CC(=O)C(=O)[O-] D77796 [0,0,0,0,0,0|1,0,2]=3 6 B5R0.5 CC(=O)C(=O)[O-] D97786 [0,0,0,0,0,0|1,0,2]=3 7 B5R0.5 CC(=O)C(=O)[O-] H10783 [0,0,0,0,0,0|1,0,2]=3 8 B5R0.5 CC(=O)C(=O)[O-] H11289 [0,0,0,0,0,0|1,0,2]=3 9 B5R0.5 CC(=O)C(C)=O W18292 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.5 CC(=O)C(F)F AC1257 [0,0,0,0,0,0|3,0,0]=3 11 B5R0.5 CC(=O)N(C)C D88939 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.5 CC(=O)[C@H](C)Br AT12822 [0,0,0,0,0,0|2,0,0]=2 13 B5R0.5 CC(=O)[C@H](C)S D91540 [0,0,0,0,0,0|2,0,0]=2 14 B5R0.5 CC(Br)C(C)Br D89609 [0,0,0,0,0,0|3,0,1]=4 15 B5R0.5 CC(C)=C(C)Br F16090 [0,0,0,0,0,0|2,0,1]=3 16 B5R0.5 CC(C)B(O)O 33150 [0,0,0,0,0,0|1,0,1]=2 17 B5R0.5 CC(C)C(=N)N 73979 [0,0,0,0,0,0|2,0,0]=2 18 B5R0.5 CC(C)C(=O)[O-] D91080 [0,0,0,0,0,0|0,0,1]=1 19 B5R0.5 CC(C)C(N)=O 28439 [0,0,0,0,0,0|1,0,0]=1 20 B5R0.5 CC(C)C(N)=S 80829 [0,0,0,0,0,0|1,1,0]=2 21 B5R0.5 CC(C)N(C)C D95726 [0,0,0,0,0,0|3,0,0]=3 22 B5R0.5 CC(C)[C@H](C)S D91580 [0,0,0,0,0,0|1,1,1]=3 23 B5R0.5 CC(C)[N+](=O)[O-] D95323 [0,0,0,0,0,0|1,0,1]=2 24 B5R0.5 CC(O)C(=O)[O-] F16480 [0,0,0,0,0,0|1,0,1]=2 25 B5R0.5 CC(O)C(C)O F14836 [0,0,0,0,0,0|2,0,1]=3 26 B5R0.5 CC(O)C(C)S D91539 [0,0,0,0,0,0|2,0,1]=3 27 B5R0.5 CC(S)C(C)S D88972 [0,0,0,0,0,0|2,1,1]=4 28 B5R0.5 CN(C)C(=N)N 71016 [0,0,0,0,0,0|3,0,0]=3 29 B5R0.5 CN(C)C(=S)Cl AT19615 [0,0,0,0,0,0|2,1,0]=3 30 B5R0.5 CN(C)C(=S)[S-] D89765 [0,0,0,0,0,0|1,2,0]=3 31 B5R0.5 CN(C)C(N)=O D89723 [0,0,0,0,0,0|2,0,0]=2 32 B5R0.5 CN(C)C(N)=S F19159 [0,0,0,0,0,0|2,1,0]=3 33 B5R0.5 CN(N)C(N)=S H11592 [0,0,0,0,0,0|3,1,0]=4 34 B5R0.5 C[C@H](Br)C(=O)Br 13146 [0,0,0,0,0,0|2,0,0]=2 35 B5R0.5 C[C@H](Br)C(=O)Cl D89048 [0,0,0,0,0,0|2,0,0]=2 36 B5R0.5 C[C@H](Br)C(=O)O 70715 [0,0,0,0,0,0|1,0,0]=1 37 B5R0.5 C[C@H](Br)C(=O)O H10882 [0,0,0,0,0,0|1,0,0]=1 38 B5R0.5 C[C@H](Br)C(N)=O D71122 [0,0,0,0,0,0|2,0,0]=2 39 B5R0.5 C[C@H](Cl)C(=O)Cl W13261 [0,0,0,0,0,0|2,0,0]=2 40 B5R0.5 C[C@H](Cl)C(=O)O 36674 [0,0,0,0,0,0|1,0,0]=1 41 B5R0.5 C[C@H](Cl)C(=O)O F16436 [0,0,0,0,0,0|1,0,0]=1 42 B5R0.5 C[C@H](F)C(=O)O N12158 [0,0,0,0,0,0|1,0,0]=1 43 B5R0.5 C[C@H](N)C(=O)O 30773 [0,0,0,0,0,0|1,0,0]=1 44 B5R0.5 C[C@H](N)C(=O)O C75806 [0,0,0,0,0,0|1,0,0]=1 45 B5R0.5 C[C@H](N)C(=O)O D72543 [0,0,0,0,0,0|1,0,0]=1 46 B5R0.5 C[C@H](N)C(=O)O D84362 [0,0,0,0,0,0|1,0,0]=1 47 B5R0.5 C[C@H](N)C(N)=O 23091 [0,0,0,0,0,0|2,0,0]=2 48 B5R0.5 C[C@H](N)C(N)=O 30751 [0,0,0,0,0,0|2,0,0]=2 49 B5R0.5 C[C@H](N)C(N)=O 30913 [0,0,0,0,0,0|2,0,0]=2 50 B5R0.5 C[C@H](N)C(N)=O 34538 [0,0,0,0,0,0|2,0,0]=2 51 B5R0.5 C[C@H](O)C(=O)O D71144 [0,0,0,0,0,0|1,0,0]=1 52 B5R0.5 C[C@H](O)C(=O)O F14892 [0,0,0,0,0,0|1,0,0]=1 53 B5R0.5 C[C@H](O)C(=O)[O-] D91256 [0,0,0,0,0,0|1,0,1]=2 54 B5R0.5 C[C@H](O)C(=O)[O-] H11285 [0,0,0,0,0,0|1,0,1]=2 55 B5R0.5 C[C@H](O)C(=O)[O-] H12049 [0,0,0,0,0,0|1,0,1]=2 56 B5R0.5 C[C@H](O)C(N)=O AC1144 [0,0,0,0,0,0|2,0,0]=2 57 B5R0.5 C[C@H](O)[C@H](C)O C73651 [0,0,0,0,0,0|2,0,1]=3 58 B5R0.5 C[N+](C)=C(Cl)Cl D89890 [0,0,0,0,0,0|3,0,0]=3 59 B5R0.5 NC(=O)C(=O)O A10798 [0,0,0,0,0,0|2,0,1]=3 60 B5R0.5 NC(=O)C(=O)[O-] 78317 [0,0,0,0,0,0|2,0,2]=4 61 B5R0.5 NC(=O)C(=O)[O-] D91824 [0,0,0,0,0,0|2,0,2]=4 62 B5R0.5 NC(=O)C(Cl)Cl D89626 [0,0,0,0,0,0|3,0,0]=3 63 B5R0.5 NC(=O)C(F)F D76959 [0,0,0,0,0,0|3,0,0]=3 64 B5R0.5 NC(=O)C(N)=O D70377 [0,0,0,0,0,0|3,0,1]=4 65 B5R0.5 O=C(O)C(=O)O 35743 [0,0,0,0,0,0|2,0,1]=3 66 B5R0.5 O=C(O)C(=O)O C11246 [0,0,0,0,0,0|2,0,1]=3 67 B5R0.5 O=C(O)C(F)F FD2068 [0,0,0,0,0,0|2,0,0]=2 68 B5R0.5 O=C(O)[C@@H](F)Br AC1541 [0,0,0,0,0,0|2,0,0]=2 69 B5R0.5 O=C([O-])C(=O)[O-] 11920 [0,0,0,0,0,0|2,0,2]=4 70 B5R0.5 O=C([O-])C(=O)[O-] C13296 [0,0,0,0,0,0|2,0,2]=4 71 B5R0.5 O=C([O-])C(Cl)Cl F12025 [0,0,0,0,0,0|2,0,1]=3 72 B4R0.1 C#CC(=O)O F10329 [1,0,0,0,0,0|0,0,2]=3 73 B4R0.1 C#CC(C)=O F52495 [1,0,0,0,0,0|1,0,2]=4 74 B4R0.1 C#CC(C)C 22832 [1,0,0,0,0,0|1,0,1]=3 75 B4R0.1 C#CC(N)=O BL007595 [1,0,0,0,0,0|1,0,2]=4 76 B4R0.1 C#C[C@H](C)N P17981 [1,0,0,0,0,0|2,0,1]=4 77 B4R0.1 C#C[C@H](C)O 55689 [1,0,0,0,0,0|2,0,1]=4 78 B4R0.1 C#C[C@H](C)O F17654 [1,0,0,0,0,0|2,0,1]=4 79 B4R0.1 C=C(Br)CBr F15445 [1,0,0,0,0,0|3,0,0]=4 80 B4R0.1 C=C(Br)CO D84296 [1,0,0,0,0,0|3,0,0]=4 81 B4R0.1 C=C(C)C=O H10713 [1,0,0,0,0,0|0,0,2]=3 82 B4R0.1 C=C(C)CBr 29319 [1,0,0,0,0,0|3,0,0]=4 83 B4R0.1 C=C(C)CN 29496 [1,0,0,0,0,0|3,0,0]=4 84 B4R0.1 C=C(C)CO H10780 [1,0,0,0,0,0|0,0,3]=4 85 B4R0.1 C=C(Cl)CCl D97733 [1,0,0,0,0,0|3,0,0]=4 86 B4R0.1 C=CC(=O)[O-] D88317 [1,0,0,0,0,0|0,0,3]=4 87 B4R0.1 C=CC(=O)[O-] H10710 [1,0,0,0,0,0|0,0,3]=4 88 B4R0.1 C=C[C@H](C)O W13854 [1,0,0,0,0,0|2,0,0]=3 89 B4R0.1 C=NN(C)C T72047 [1,0,0,0,0,0|3,0,0]=4 90 B4R0.1 CC(=N)NO 74820 [1,0,0,0,0,0|2,0,1]=4 91 B4R0.1 CC(=O)CBr 76485 [1,0,0,0,0,0|2,0,0]=3 92 B4R0.1 CC(=O)CN 24448 [1,0,0,0,0,0|2,0,0]=3 93 B4R0.1 CC(=O)NBr 70825 [1,0,0,0,0,0|3,0,0]=4 94 B4R0.1 CC(=O)NN AB6005 [1,0,0,0,0,0|3,0,0]=4 95 B4R0.1 CC(=O)NO 78370 [1,0,0,0,0,0|2,0,1]=4 96 B4R0.1 CC(C)=CBr 29237 [1,0,0,0,0,0|1,0,1]=3 97 B4R0.1 CC(C)=NO D70154 [1,0,0,0,0,0|1,0,1]=3 98 B4R0.1 CC(C)CN D70621 [1,0,0,0,0,0|1,0,1]=3 99 B4R0.1 CC(C)NN 35766 [1,0,0,0,0,0|2,0,0]=3 100 B4R0.1 CC(C)NN C10400 [1,0,0,0,0,0|2,0,0]=3 101 B4R0.1 CC(C)NO 77595 [1,0,0,0,0,0|1,0,0]=2 102 B4R0.1 CC(C)ON 77602 [1,0,0,0,0,0|2,0,0]=3 103 B4R0.1 CCB(O)O 33051 [1,0,0,0,0,0|1,0,1]=3 104 B4R0.1 CCC(=N)N 65202 [1,0,0,0,0,0|2,0,0]=3 105 B4R0.1 CCC(N)=O O12053 [1,0,0,0,0,0|1,0,0]=2 106 B4R0.1 CCC(N)=S AT14776 [1,0,0,0,0,0|1,1,0]=3 107 B4R0.1 CC[C@H](C)O 70716 [1,0,0,0,0,0|1,0,1]=3 108 B4R0.1 CC[C@H](C)O 70832 [1,0,0,0,0,0|1,0,1]=3 109 B4R0.1 CC[S@](=O)[O-] F16489 [1,0,0,0,0,0|1,0,1]=3 110 B4R0.1 CN(C)C=S 70822 [1,0,0,0,0,0|1,1,0]=3 111 B4R0.1 CN(C)N=O AT21751 [1,0,0,0,0,0|2,0,0]=3 112 B4R0.1 CN=C(N)N D91522 [1,0,0,0,0,0|3,0,0]=4 113 B4R0.1 CNC(=N)N P16886 [1,0,0,0,0,0|3,0,0]=4 114 B4R0.1 CNC(=O)Cl D81983 [1,0,0,0,0,0|2,0,0]=3 115 B4R0.1 CNC(C)C 39417 [1,0,0,0,0,0|2,0,0]=3 116 B4R0.1 CNC(N)=O AC8061 [1,0,0,0,0,0|2,0,0]=3 117 B4R0.1 CNN(C)C 66800 [1,0,0,0,0,0|3,0,0]=4 118 B4R0.1 COC(=N)N F11253 [1,0,0,0,0,0|3,0,0]=4 119 B4R0.1 COC(=N)N F14927 [1,0,0,0,0,0|3,0,0]=4 120 B4R0.1 COC(=N)N I11503 [1,0,0,0,0,0|3,0,0]=4 121 B4R0.1 COC(N)=O D86342 [1,0,0,0,0,0|2,0,0]=3 122 B4R0.1 CSC(=N)N 20543 [1,0,0,0,0,0|3,0,0]=4 123 B4R0.1 CSC(=N)N E70432 [1,0,0,0,0,0|3,0,0]=4 124 B4R0.1 CSC(C)=O D82067 [1,0,0,0,0,0|2,0,0]=3 125 B4R0.1 C[C@H](Br)C#N S12043 [1,0,0,0,0,0|2,0,1]=4 126 B4R0.1 C[C@H](Cl)CO H11590 [1,0,0,0,0,0|1,0,1]=3 127 B4R0.1 C[C@H](Cl)CO O10168 [1,0,0,0,0,0|1,0,1]=3 128 B4R0.1 C[C@H](N)CN 35106 [1,0,0,0,0,0|2,0,1]=4 129 B4R0.1 C[C@H](N)CN P20461 [1,0,0,0,0,0|2,0,1]=4 130 B4R0.1 C[C@H](N)CO 28476 [1,0,0,0,0,0|1,0,1]=3 131 B4R0.1 C[C@H](N)CO 29970 [1,0,0,0,0,0|1,0,1]=3 132 B4R0.1 C[C@H](N)CO 29971 [1,0,0,0,0,0|1,0,1]=3 133 B4R0.1 C[C@H](O)CCl C10666 [1,0,0,0,0,0|2,0,1]=4 134 B4R0.1 C[C@H](O)CCl D87799 [1,0,0,0,0,0|2,0,1]=4 135 B4R0.1 C[C@H](O)CCl H11611 [1,0,0,0,0,0|2,0,1]=4 136 B4R0.1 C[C@H](O)CN 86259 [1,0,0,0,0,0|2,0,1]=4 137 B4R0.1 C[C@H](O)CN 86301 [1,0,0,0,0,0|2,0,1]=4 138 B4R0.1 C[C@H](O)CN A10592 [1,0,0,0,0,0|2,0,1]=4 139 B4R0.1 C[C@H](O)CO A11633 [1,0,0,0,0,0|1,0,1]=3 140 B4R0.1 C[C@H](O)CO A11634 [1,0,0,0,0,0|1,0,1]=3 141 B4R0.1 C[N+](C)=CCl D89427 [1,0,0,0,0,0|2,0,0]=3 142 B4R0.1 C\C(N)=N\O 35620 [1,0,0,0,0,0|2,0,1]=4 143 B4R0.1 N=C(N)CCl F11896 [1,0,0,0,0,0|3,0,0]=4 144 B4R0.1 N=C(N)CN 20106 [1,0,0,0,0,0|3,0,0]=4 145 B4R0.1 N=C(N)CO C10100 [1,0,0,0,0,0|3,0,0]=4 146 B4R0.1 NC(=O)CBr 35276 [1,0,0,0,0,0|2,0,0]=3 147 B4R0.1 NC(=O)CI 25452 [1,0,0,0,0,0|2,0,0]=3 148 B4R0.1 NC(=O)CO D77798 [1,0,0,0,0,0|2,0,0]=3 149 B4R0.1 NC(=O)NO A10546 [1,0,0,0,0,0|3,0,0]=4 150 B4R0.1 NCC(=O)O D70890 [1,0,0,0,0,0|1,0,0]=2 151 B4R0.1 NCC(=O)O F21278 [1,0,0,0,0,0|1,0,0]=2 152 B4R0.1 NCC(=O)[O-] D70403 [1,0,0,0,0,0|1,0,1]=3 153 B4R0.1 NCC(=O)[O-] D77927 [1,0,0,0,0,0|1,0,1]=3 154 B4R0.1 NCC(=O)[O-] D84274 [1,0,0,0,0,0|1,0,1]=3 155 B4R0.1 NCC(=O)[O-] D95398 [1,0,0,0,0,0|1,0,1]=3 156 B4R0.1 NCC(N)=O 20652 [1,0,0,0,0,0|2,0,0]=3 157 B4R0.1 NCC(N)=O 58529 [1,0,0,0,0,0|2,0,0]=3 158 B4R0.1 NNC(N)=O D95915 [1,0,0,0,0,0|3,0,0]=4 159 B4R0.1 O=C(Cl)CBr D87897 [1,0,0,0,0,0|2,0,0]=3 160 B4R0.1 O=C(Cl)SCl D89346 [1,0,0,0,0,0|3,0,0]=4 161 B4R0.1 O=C(O)CO D78078 [1,0,0,0,0,0|1,0,0]=2 162 B4R0.1 O=CC(=O)O D70821 [1,0,0,0,0,0|1,0,1]=3 163 B4R0.1 O=CC(=O)O F14188 [1,0,0,0,0,0|1,0,1]=3 164 B4R0.1 O=[N+]([O-])CBr 76484 [1,0,0,0,0,0|2,0,1]=4 165 B4R0.1 OCC(F)F FD2062 [1,0,0,0,0,0|2,0,1]=4 166 B6R0.3 C#CC(=O)N(C)C D93417 [0,1,0,0,0,0|2,0,0]=3 167 B6R0.3 C=C(Br)C(=O)OC 20801 [0,1,0,0,0,0|1,0,2]=4 168 B6R0.3 C=C(Cl)C(=O)OC AB9663 [0,1,0,0,0,0|1,0,2]=4 169 B6R0.3 C=C(F)C(=O)OC 35790 [0,1,0,0,0,0|1,0,2]=4 170 B6R0.3 C=CC(=O)N(C)C D70136 [0,1,0,0,0,0|2,0,0]=3 171 B6R0.3 C=CC(=O)N(C)C D78231 [0,1,0,0,0,0|2,0,0]=3 172 B6R0.3 C=CN(C)C(C)=O D78236 [0,1,0,0,0,0|2,0,1]=4 173 B6R0.3 CC(=O)C(=O)CBr 23277 [0,1,0,0,0,0|2,0,1]=4 174 B6R0.3 CC(=O)[C@H](C)C#N 50820 [0,1,0,0,0,0|1,0,1]=3 175 B6R0.3 CC(=O)\C(C)=N\O F21281 [0,1,0,0,0,0|2,0,1]=4 176 B6R0.3 CC(C)C(=N)NO 71448 [0,1,0,0,0,0|1,0,0]=2 177 B6R0.3 CC(C)C(=N)NO AC7221 [0,1,0,0,0,0|1,0,0]=2 178 B6R0.3 CC(C)C(=O)CBr 24581 [0,1,0,0,0,0|1,0,0]=2 179 B6R0.3 CC(C)C(=O)NN 71035 [0,1,0,0,0,0|1,0,0]=2 180 B6R0.3 CC(C)[C@@H](N)CO 23132 [0,1,0,0,0,0|1,0,1]=3 181 B6R0.3 CC(C)[C@@H](N)CO 39407 [0,1,0,0,0,0|1,0,1]=3 182 B6R0.3 CC(C)[C@@H](N)CO A10466 [0,1,0,0,0,0|1,0,1]=3 183 B6R0.3 CC(C)\C(N)=N\O 71215 [0,1,0,0,0,0|1,0,0]=2 184 B6R0.3 CCC(=O)C(=O)O O10846 [0,1,0,0,0,0|1,0,1]=3 185 B6R0.3 CCC(=O)C(=O)[O-] TD8090 [0,1,0,0,0,0|1,0,2]=4 186 B6R0.3 CCC(=O)N(C)C A10841 [0,1,0,0,0,0|2,0,0]=3 187 B6R0.3 CCC(=O)[C@H](C)Br T71350 [0,1,0,0,0,0|2,0,0]=3 188 B6R0.3 CCC(=S)N(C)C D81484 [0,1,0,0,0,0|2,1,0]=4 189 B6R0.3 CCC(O)C(C)O D93064 [0,1,0,0,0,0|2,0,1]=4 190 B6R0.3 CCN(C)C(=O)Cl F20387 [0,1,0,0,0,0|2,0,0]=3 191 B6R0.3 CC[C@H](Br)C(=O)Br D88666 [0,1,0,0,0,0|2,0,0]=3 192 B6R0.3 CC[C@H](Br)C(=O)Cl D89047 [0,1,0,0,0,0|2,0,0]=3 193 B6R0.3 CC[C@H](Br)C(=O)O P18633 [0,1,0,0,0,0|1,0,0]=2 194 B6R0.3 CC[C@H](Br)C(=O)O P18634 [0,1,0,0,0,0|1,0,0]=2 195 B6R0.3 CC[C@H](Br)C(N)=O F30757 [0,1,0,0,0,0|2,0,0]=3 196 B6R0.3 CC[C@H](C)B(O)O 33152 [0,1,0,0,0,0|1,0,1]=3 197 B6R0.3 CC[C@H](C)C(=O)O 88657 [0,1,0,0,0,0|0,0,0]=1 198 B6R0.3 CC[C@H](C)C(=O)O 88663 [0,1,0,0,0,0|0,0,0]=1 199 B6R0.3 CC[C@H](Cl)C(=O)O D89205 [0,1,0,0,0,0|1,0,0]=2 200 B6R0.3 CC[C@H](N)C(=O)O 11781 [0,1,0,0,0,0|1,0,0]=2 201 B6R0.3 CC[C@H](N)C(=O)O 23105 [0,1,0,0,0,0|1,0,0]=2 202 B6R0.3 CC[C@H](N)C(=O)O 25309 [0,1,0,0,0,0|1,0,0]=2 203 B6R0.3 CC[C@H](N)C(=O)O 80046 [0,1,0,0,0,0|1,0,0]=2 204 B6R0.3 CC[C@H](N)C(N)=O F11533 [0,1,0,0,0,0|2,0,0]=3 205 B6R0.3 CC[C@H](N)[C@@H](C)O D79477 [0,1,0,0,0,0|2,0,1]=4 206 B6R0.3 CC[C@H](O)C(=O)O 24676 [0,1,0,0,0,0|1,0,0]=2 207 B6R0.3 CC[C@H](O)C(=O)O A11368 [0,1,0,0,0,0|1,0,0]=2 208 B6R0.3 CC[C@H](O)C(=O)O D90822 [0,1,0,0,0,0|1,0,0]=2 209 B6R0.3 CC[C@H](O)C(=O)[O-] S10336 [0,1,0,0,0,0|1,0,1]=3 210 B6R0.3 CC[C@H](O)C(=O)[O-] S10400 [0,1,0,0,0,0|1,0,1]=3 211 B6R0.3 CN(C)C(=O)CBr 36126 [0,1,0,0,0,0|2,0,0]=3 212 B6R0.3 CN(C)C(=O)CCl 28569 [0,1,0,0,0,0|2,0,0]=3 213 B6R0.3 CN(C)C(=O)CN 24099 [0,1,0,0,0,0|2,0,0]=3 214 B6R0.3 CN(C)C(=O)CN S10593 [0,1,0,0,0,0|2,0,0]=3 215 B6R0.3 CN(C)C(=O)CO C77616 [0,1,0,0,0,0|1,0,0]=2 216 B6R0.3 CN(C)C(=S)NN A12761 [0,1,0,0,0,0|2,1,0]=4 217 B6R0.3 CN(N=O)C(N)=O 29290 [0,1,0,0,0,0|3,0,0]=4 218 B6R0.3 CNC(=O)C(=O)O W11373 [0,1,0,0,0,0|1,0,1]=3 219 B6R0.3 CN[C@@H](C)C(=O)O 28475 [0,1,0,0,0,0|0,0,0]=1 220 B6R0.3 CN[C@@H](C)C(=O)O FD21004 [0,1,0,0,0,0|0,0,0]=1 221 B6R0.3 CN[C@@H](C)C(=O)O FD21006 [0,1,0,0,0,0|0,0,0]=1 222 B6R0.3 COC(=O)C(=N)N 71857 [0,1,0,0,0,0|2,0,1]=4 223 B6R0.3 COC(=O)C(=O)Cl 28805 [0,1,0,0,0,0|2,0,1]=4 224 B6R0.3 COC(=O)C(=O)[O-] S12240 [0,1,0,0,0,0|1,0,2]=4 225 B6R0.3 COC(=O)C(F)F D91567 [0,1,0,0,0,0|2,0,0]=3 226 B6R0.3 COC(=O)[C@H](C)Cl 63239 [0,1,0,0,0,0|1,0,0]=2 227 B6R0.3 COC(=O)[C@H](C)Cl O10227 [0,1,0,0,0,0|1,0,0]=2 228 B6R0.3 COC(=O)[C@H](C)N AB10084 [0,1,0,0,0,0|1,0,0]=2 229 B6R0.3 COC(=O)[C@H](C)N AC7812 [0,1,0,0,0,0|1,0,0]=2 230 B6R0.3 COC(=O)[C@H](C)N FD21010 [0,1,0,0,0,0|1,0,0]=2 231 B6R0.3 COC(=O)[C@H](C)O C10549 [0,1,0,0,0,0|1,0,0]=2 232 B6R0.3 COC(=O)[C@H](C)O F11215 [0,1,0,0,0,0|1,0,0]=2 233 B6R0.3 COC(C)C(C)O 78000 [0,1,0,0,0,0|1,0,1]=3 234 B6R0.3 CON(C)C(=O)Cl D91579 [0,1,0,0,0,0|2,0,0]=3 235 B6R0.3 CON(C)C(C)=O O12025 [0,1,0,0,0,0|2,0,0]=3 236 B6R0.3 CO[C@@H](C)C(=O)O 25435 [0,1,0,0,0,0|0,0,0]=1 237 B6R0.3 CO[C@@H](C)C(=O)O 77786 [0,1,0,0,0,0|0,0,0]=1 238 B6R0.3 CO[C@@H](C)C(=O)O CS1158 [0,1,0,0,0,0|0,0,0]=1 239 B6R0.3 C[C@@H](CBr)C(=O)O A10794 [0,1,0,0,0,0|0,0,0]=1 240 B6R0.3 C[C@@H](CN)C(=O)O 22851 [0,1,0,0,0,0|0,0,0]=1 241 B6R0.3 C[C@@H](CN)C(=O)O 52204 [0,1,0,0,0,0|0,0,0]=1 242 B6R0.3 C[C@@H](CS)C(=O)O D91461 [0,1,0,0,0,0|0,0,0]=1 243 B6R0.3 C[C@H](O)[C@@H](N)CO 66706 [0,1,0,0,0,0|2,0,1]=4 244 B6R0.3 C[C@H](O)[C@@H](N)CO F11954 [0,1,0,0,0,0|2,0,1]=4 245 B6R0.3 C\C=C(/C)C(=O)Cl F11166 [0,1,0,0,0,0|1,0,1]=3 246 B6R0.3 C\C=C(/C)C(=O)O D78012 [0,1,0,0,0,0|0,0,1]=2 247 B6R0.3 C\C=C(\C)C(=O)O 11732 [0,1,0,0,0,0|0,0,1]=2 248 B6R0.3 N#C[C@@H](N)C(N)=O 51081 [0,1,0,0,0,0|2,0,1]=4 249 B6R0.3 NC(=O)[C@@H](Br)CBr D95258 [0,1,0,0,0,0|2,0,0]=3 250 B6R0.3 NC(=O)[C@@H](Cl)CCl D89971 [0,1,0,0,0,0|2,0,0]=3 251 B6R0.3 NC(=O)[C@@H](N)CO 71065 [0,1,0,0,0,0|2,0,0]=3 252 B6R0.3 NC(=O)[C@@H](N)CO FD3061 [0,1,0,0,0,0|2,0,0]=3 253 B6R0.3 NC[C@H](N)C(=O)O 22838 [0,1,0,0,0,0|1,0,0]=2 254 B6R0.3 NC[C@H](N)C(=O)O 51944 [0,1,0,0,0,0|1,0,0]=2 255 B6R0.3 NC[C@H](N)C(=O)O 51945 [0,1,0,0,0,0|1,0,0]=2 256 B6R0.3 NC[C@H](N)C(=O)O FD1046 [0,1,0,0,0,0|1,0,0]=2 257 B6R0.3 NC[C@H](O)C(=O)O 50049 [0,1,0,0,0,0|1,0,0]=2 258 B6R0.3 NC[C@H](O)C(=O)O C10711 [0,1,0,0,0,0|1,0,0]=2 259 B6R0.3 N[C@@H](CCl)C(=O)O 77992 [0,1,0,0,0,0|1,0,0]=2 260 B6R0.3 N[C@@H](CCl)C(=O)O F11547 [0,1,0,0,0,0|1,0,0]=2 261 B6R0.3 N[C@@H](CCl)C(=O)O FD21123 [0,1,0,0,0,0|1,0,0]=2 262 B6R0.3 N[C@@H](CO)C(=O)O 29580 [0,1,0,0,0,0|1,0,0]=2 263 B6R0.3 N[C@@H](CO)C(=O)O 30744 [0,1,0,0,0,0|1,0,0]=2 264 B6R0.3 N[C@@H](CO)C(=O)O D70822 [0,1,0,0,0,0|1,0,0]=2 265 B6R0.3 N[C@@H](CS)C(=O)O 22868 [0,1,0,0,0,0|1,0,0]=2 266 B6R0.3 N[C@@H](CS)C(=O)O 24506 [0,1,0,0,0,0|1,0,0]=2 267 B6R0.3 N[C@@H](CS)C(=O)O 37900 [0,1,0,0,0,0|1,0,0]=2 268 B6R0.3 N[C@@H](CS)C(=O)O AC8040 [0,1,0,0,0,0|1,0,0]=2 269 B6R0.3 N[C@@H](CS)C(=O)O E72644 [0,1,0,0,0,0|1,0,0]=2 270 B6R0.3 N[C@@H](CS)C(=O)O FD21265 [0,1,0,0,0,0|1,0,0]=2 271 B6R0.3 N[C@@H](CS)C(=O)O FD21267 [0,1,0,0,0,0|1,0,0]=2 272 B6R0.3 N[C@@H](CS)C(=O)O FD21272 [0,1,0,0,0,0|1,0,0]=2 273 B6R0.3 N[C@@H](CS)C(=O)O FD3010 [0,1,0,0,0,0|1,0,0]=2 274 B6R0.3 O=C(Cl)[C@@H](Br)CBr D78346 [0,1,0,0,0,0|2,0,0]=3 275 B6R0.3 O=C(O)C(=O)CBr 21724 [0,1,0,0,0,0|1,0,1]=3 276 B6R0.3 O=C(O)[C@@H](Br)CBr O10565 [0,1,0,0,0,0|1,0,0]=2 277 B6R0.3 O=C(O)[C@@H](Br)CO AB10178 [0,1,0,0,0,0|1,0,0]=2 278 B6R0.3 O=C(O)[C@@H](Cl)CCl D89648 [0,1,0,0,0,0|1,0,0]=2 279 B6R0.3 O=C(O)[C@@H](O)CO A51166 [0,1,0,0,0,0|1,0,0]=2 280 B6R0.7 CC(=O)C(C)(C)Br F20882 [0,1,0,0,0,0|1,0,0]=2 281 B6R0.7 CC(=O)C(C)(C)O D88126 [0,1,0,0,0,0|1,0,0]=2 282 B6R0.7 CC(=O)C(Cl)(Cl)Cl D92479 [0,1,0,0,0,0|3,0,0]=4 283 B6R0.7 CC(=O)C(F)(F)F F10887 [0,1,0,0,0,0|3,0,0]=4 284 B6R0.7 CC(C)(Br)C(=O)Br H11248 [0,1,0,0,0,0|1,0,0]=2 285 B6R0.7 CC(C)(Br)C(N)=O 29749 [0,1,0,0,0,0|1,0,0]=2 286 B6R0.7 CC(C)(C)C(=N)N 87492 [0,1,0,0,0,0|2,0,0]=3 287 B6R0.7 CC(C)(C)C(=O)O D78007 [0,1,0,0,0,0|0,0,0]=1 288 B6R0.7 CC(C)(C)C(=O)[O-] D70697 [0,1,0,0,0,0|0,0,1]=2 289 B6R0.7 CC(C)(C)C(=O)[O-] D97172 [0,1,0,0,0,0|0,0,1]=2 290 B6R0.7 CC(C)(C)C(=O)[O-] F16483 [0,1,0,0,0,0|0,0,1]=2 291 B6R0.7 CC(C)(C)C(=O)[O-] H10729 [0,1,0,0,0,0|0,0,1]=2 292 B6R0.7 CC(C)(C)C(=O)[O-] T70538 [0,1,0,0,0,0|0,0,1]=2 293 B6R0.7 CC(C)(C)C(N)=O AC2528 [0,1,0,0,0,0|1,0,0]=2 294 B6R0.7 CC(C)(C)C(N)=S 28048 [0,1,0,0,0,0|1,1,0]=3 295 B6R0.7 CC(C)(C)P(Cl)Cl D94628 [0,1,0,0,0,0|3,0,0]=4 296 B6R0.7 CC(C)(C)[N+](=O)[O-] D91469 [0,1,0,0,0,0|1,0,1]=3 297 B6R0.7 CC(C)(C)[S@@](N)=O 97428 [0,1,0,0,0,0|2,0,0]=3 298 B6R0.7 CC(C)(C)[S@@](N)=O 97525 [0,1,0,0,0,0|2,0,0]=3 299 B6R0.7 CC(C)(C)[S@@](N)=O 97529 [0,1,0,0,0,0|2,0,0]=3 300 B6R0.7 CC(C)(F)C(=O)O 83418 [0,1,0,0,0,0|0,0,0]=1 301 B6R0.7 CC(C)(N)C(=O)O AC8052 [0,1,0,0,0,0|0,0,0]=1 302 B6R0.7 CC(C)(N)C(N)=O 32273 [0,1,0,0,0,0|1,0,0]=2 303 B6R0.7 CC(C)(O)C(=N)N W10936 [0,1,0,0,0,0|2,0,0]=3 304 B6R0.7 CC(C)(O)C(=O)O S12287 [0,1,0,0,0,0|0,0,0]=1 305 B6R0.7 CC(C)(O)C(N)=O AC8009 [0,1,0,0,0,0|1,0,0]=2 306 B6R0.7 CC(C)C(C)(C)N 78493 [0,1,0,0,0,0|2,0,1]=4 307 B6R0.7 CC(C)S(=O)(=O)Cl CK2509 [0,1,0,0,0,0|1,0,1]=3 308 B6R0.7 CC(C)S(C)(=O)=O D91166 [0,1,0,0,0,0|1,0,1]=3 309 B6R0.7 CC(C)S(N)(=O)=O 36373 [0,1,0,0,0,0|1,0,1]=3 310 B6R0.7 CC(C)[B-](F)(F)F W16913 [0,1,0,0,0,0|3,0,0]=4 311 B6R0.7 CC(C)[Si](C)(C)Cl I11233 [0,1,0,0,0,0|2,1,0]=4 312 B6R0.7 CC(Cl)(Cl)C(=O)Cl D80928 [0,1,0,0,0,0|2,0,0]=3 313 B6R0.7 CC(F)(F)C(=O)O FD2064 [0,1,0,0,0,0|1,0,0]=2 314 B6R0.7 CN(C)C(C)(C)Cl E72646 [0,1,0,0,0,0|3,0,0]=4 315 B6R0.7 CN(C)P(=O)(Cl)Cl D92046 [0,1,0,0,0,0|3,0,0]=4 316 B6R0.7 CN(C)S(N)(=O)=O 35827 [0,1,0,0,0,0|2,0,1]=4 317 B6R0.7 C[SiH](C)C(C)(C)C I11423 [0,1,0,0,0,0|2,1,0]=4 318 B6R0.7 NC(=O)C(Cl)(Cl)Cl 74228 [0,1,0,0,0,0|3,0,0]=4 319 B6R0.7 NC(=O)C(F)(F)F D71062 [0,1,0,0,0,0|3,0,0]=4 320 B6R0.7 O=C(O)C(F)(F)Br AT18902 [0,1,0,0,0,0|2,0,0]=3 321 B6R0.7 O=C(O)C(F)(F)Cl S12286 [0,1,0,0,0,0|2,0,0]=3 322 B6R0.7 O=C(O)C(F)(F)F D94728 [0,1,0,0,0,0|2,0,0]=3 323 B6R0.7 O=C(O)C(F)(F)F D95202 [0,1,0,0,0,0|2,0,0]=3 324 B6R0.7 O=C(O)C(F)(F)F F19827 [0,1,0,0,0,0|2,0,0]=3 325 B6R0.7 O=C([O-])C(F)(F)Br AC8708 [0,1,0,0,0,0|2,0,1]=4 326 B6R0.7 O=C([O-])C(F)(F)Br F17436 [0,1,0,0,0,0|2,0,1]=4 327 B6R0.7 O=C([O-])C(F)(F)Cl AC7827 [0,1,0,0,0,0|2,0,1]=4 328 B6R0.7 O=C([O-])C(F)(F)F C15784 [0,1,0,0,0,0|2,0,1]=4 329 B6R0.7 O=C([O-])C(F)(F)F D76993 [0,1,0,0,0,0|2,0,1]=4 330 B6R0.7 O=C([O-])C(F)(F)F D77994 [0,1,0,0,0,0|2,0,1]=4 331 B6R0.7 O=C([O-])C(F)(F)F D92188 [0,1,0,0,0,0|2,0,1]=4 332 B6R0.7 O=C([O-])C(F)(F)F D92842 [0,1,0,0,0,0|2,0,1]=4 333 B6R0.7 O=C([O-])C(F)(F)F D95893 [0,1,0,0,0,0|2,0,1]=4 334 B6R1.11 CC(=O)C1CC1 79965 [0,0,0,1,0,0|1,0,0]=2 335 B6R1.11 C[C@H](N)C1CC1 30876 [0,0,0,1,0,0|2,0,1]=4 336 B6R1.11 C[C@H](N)C1CC1 71703 [0,0,0,1,0,0|2,0,1]=4 337 B6R1.11 C[C@H](N)C1CC1 72740 [0,0,0,1,0,0|2,0,1]=4 338 B6R1.11 C[C@H](N)C1CC1 F11381 [0,0,0,1,0,0|2,0,1]=4 339 B6R1.11 C[C@H](O)C1CC1 W10546 [0,0,0,1,0,0|1,0,1]=3 340 B6R1.11 N=C(N)C1CC1 59460 [0,0,0,1,0,0|2,0,0]=3 341 B6R1.11 N=C(N)C1CC1 W10323 [0,0,0,1,0,0|2,0,0]=3 342 B6R1.11 NC(=O)C1CC1 R10019 [0,0,0,1,0,0|1,0,0]=2 343 B6R1.11 NC(=S)C1CC1 82485 [0,0,0,1,0,0|1,1,0]=3 344 B6R1.11 O=C(Cl)C1CC1 D78023 [0,0,0,1,0,0|1,0,0]=2 345 B6R1.11 O=C(O)C1CC1 44496 [0,0,0,1,0,0|0,0,0]=1 346 B6R1.11 O=C([O-])[C@@H]1CO1 RB3380 [0,0,0,1,0,0|1,0,1]=3 347 B6R1.11 OB(O)C1CC1 68356 [0,0,0,1,0,0|1,0,1]=3 348 B6R0.2 CC(=O)NC(C)=O D97387 [0,0,0,0,0,1|2,0,1]=4 349 B6R0.2 CC(=O)NC(C)C N12028 [0,0,0,0,0,1|1,0,0]=2 350 B6R0.2 CC(=O)NC(N)=O D88216 [0,0,0,0,0,1|2,0,1]=4 351 B6R0.2 CC(=O)O[C@H](C)Br 39292 [0,0,0,0,0,1|2,0,0]=3 352 B6R0.2 CC(=O)SC(C)=O T70772 [0,0,0,0,0,1|2,0,1]=4 353 B6R0.2 CC(=O)[CH-]C(C)=O D78375 [0,0,0,0,0,1|2,0,1]=4 354 B6R0.2 CC(=O)[CH-]C(C)=O D82020 [0,0,0,0,0,1|2,0,1]=4 355 B6R0.2 CC(=O)[CH-]C(C)=O D82093 [0,0,0,0,0,1|2,0,1]=4 356 B6R0.2 CC(=O)[CH-]C(C)=O D82100 [0,0,0,0,0,1|2,0,1]=4 357 B6R0.2 CC(=O)[CH-]C(C)=O D88949 [0,0,0,0,0,1|2,0,1]=4 358 B6R0.2 CC(=O)\C=C(/C)[O-] E70001 [0,0,0,0,0,1|2,0,1]=4 359 B6R0.2 CC(=O)\C=C(\C)N A11050 [0,0,0,0,0,1|2,0,1]=4 360 B6R0.2 CC(=O)\C=C(\C)[O-] AC1284 [0,0,0,0,0,1|2,0,1]=4 361 B6R0.2 CC(=O)\C=C(\C)[O-] D70887 [0,0,0,0,0,1|2,0,1]=4 362 B6R0.2 CC(=O)\C=C(\C)[O-] D80380 [0,0,0,0,0,1|2,0,1]=4 363 B6R0.2 CC(=O)\C=C(\C)[O-] D91066 [0,0,0,0,0,1|2,0,1]=4 364 B6R0.2 CC(=O)\C=C(\C)[O-] D92375 [0,0,0,0,0,1|2,0,1]=4 365 B6R0.2 CC(=O)\C=C(\C)[O-] H10683 [0,0,0,0,0,1|2,0,1]=4 366 B6R0.2 CC(=O)\C=C(\C)[O-] H10696 [0,0,0,0,0,1|2,0,1]=4 367 B6R0.2 CC(=O)\C=C(\C)[O-] H11255 [0,0,0,0,0,1|2,0,1]=4 368 B6R0.2 CC(=O)\C=C(\C)[O-] H11309 [0,0,0,0,0,1|2,0,1]=4 369 B6R0.2 CC(=O)\C=C(\C)[O-] T70257 [0,0,0,0,0,1|2,0,1]=4 370 B6R0.2 CC(C)=CB(O)O F16057 [0,0,0,0,0,1|1,0,2]=4 371 B6R0.2 CC(C)=CC(=O)O D78089 [0,0,0,0,0,1|0,0,1]=2 372 B6R0.2 CC(C)=NN(C)C D88379 [0,0,0,0,0,1|3,0,0]=4 373 B6R0.2 CC(C)CB(O)O 33194 [0,0,0,0,0,1|1,0,1]=3 374 B6R0.2 CC(C)CC(=O)O D78213 [0,0,0,0,0,1|0,0,0]=1 375 B6R0.2 CC(C)C[C@H](C)N 40017 [0,0,0,0,0,1|2,0,1]=4 376 B6R0.2 CC(C)NC(C)C 41183 [0,0,0,0,0,1|2,0,1]=4 377 B6R0.2 CC(C)NC(C)C D89143 [0,0,0,0,0,1|2,0,1]=4 378 B6R0.2 CC(C)NC(C)C D94741 [0,0,0,0,0,1|2,0,1]=4 379 B6R0.2 CC(C)NC(C)C D95064 [0,0,0,0,0,1|2,0,1]=4 380 B6R0.2 CC(C)NC(N)=S D86344 [0,0,0,0,0,1|1,1,0]=3 381 B6R0.2 CC(C)OC(=S)[S-] D91095 [0,0,0,0,0,1|0,2,0]=3 382 B6R0.2 CC(C)OC(N)=O D81825 [0,0,0,0,0,1|1,0,0]=2 383 B6R0.2 CC(O)CC(C)O D91996 [0,0,0,0,0,1|2,0,1]=4 384 B6R0.2 CN(C)CC(=O)Cl A50815 [0,0,0,0,0,1|2,0,0]=3 385 B6R0.2 CN(C)CC(=O)O 28781 [0,0,0,0,0,1|1,0,0]=2 386 B6R0.2 CN(C)CC(=O)O 73674 [0,0,0,0,0,1|1,0,0]=2 387 B6R0.2 CN(C)CC(N)=S F15120 [0,0,0,0,0,1|2,1,0]=4 388 B6R0.2 C[C@H](Cl)CC(=O)Cl AC1766 [0,0,0,0,0,1|2,0,0]=3 389 B6R0.2 C[C@H](Cl)CC(=O)O D89206 [0,0,0,0,0,1|1,0,0]=2 390 B6R0.2 C[C@H](Cl)OC(=O)Cl D78332 [0,0,0,0,0,1|2,0,0]=3 391 B6R0.2 C[C@H](N)CC(=O)O 62356 [0,0,0,0,0,1|1,0,0]=2 392 B6R0.2 C[C@H](N)CC(=O)O 62357 [0,0,0,0,0,1|1,0,0]=2 393 B6R0.2 C[C@H](N)CC(=O)O 62358 [0,0,0,0,0,1|1,0,0]=2 394 B6R0.2 C[C@H](N)CC(=O)O 62359 [0,0,0,0,0,1|1,0,0]=2 395 B6R0.2 C[C@H](N)CC(=O)O 62363 [0,0,0,0,0,1|1,0,0]=2 396 B6R0.2 C[C@H](O)CC(=O)O D84191 [0,0,0,0,0,1|1,0,0]=2 397 B6R0.2 C[C@H](O)CC(=O)O O10175 [0,0,0,0,0,1|1,0,0]=2 398 B6R0.2 C[C@H](O)CC(=O)[O-] 23392 [0,0,0,0,0,1|1,0,1]=3 399 B6R0.2 C[C@H](O)CC(=O)[O-] H10236 [0,0,0,0,0,1|1,0,1]=3 400 B6R0.2 C[C@H](O)CN(C)C D93027 [0,0,0,0,0,1|2,0,1]=4 401 B6R0.2 C[C@H](O)C[C@H](C)O 73920 [0,0,0,0,0,1|2,0,1]=4 402 B6R0.2 C[C@H](O)C[C@H](C)O D74604 [0,0,0,0,0,1|2,0,1]=4 403 B6R0.2 C[C@H](O)C[C@H](C)O T72451 [0,0,0,0,0,1|2,0,1]=4 404 B6R0.2 O=C(O)CC(=O)O AC8295 [0,0,0,0,0,1|2,0,1]=4 405 B3R0.1 C=CCC F17161 [2,0,0,0,0,0|1,0,0]=3 406 B3R0.1 C=CCI D78530 [2,0,0,0,0,0|2,0,0]=4 407 B3R0.1 C=CC[Pd+] F10003 [2,0,0,0,0,0|2,0,0]=4 408 B3R0.1 CCCN D74104 [2,0,0,0,0,0|1,0,1]=4 409 B3R0.1 CCCN D80322 [2,0,0,0,0,0|1,0,1]=4 410 B3R0.1 CCNC 28743 [2,0,0,0,0,0|2,0,0]=4 411 B3R0.1 CCNC D78313 [2,0,0,0,0,0|2,0,0]=4 412 B3R0.1 CCNN D93746 [2,0,0,0,0,0|2,0,0]=4 413 B3R0.1 CCNO 77594 [2,0,0,0,0,0|1,0,0]=3 414 B3R0.1 CCON 35725 [2,0,0,0,0,0|2,0,0]=4 415 B3R0.1 CCSC D90442 [2,0,0,0,0,0|2,0,0]=4 416 B3R0.1 C\C=N\O F13401 [2,0,0,0,0,0|1,0,1]=4 417 B3R0.1 NCCO F17546 [2,0,0,0,0,0|1,0,1]=4 418 B3R0.1 NCCO P20022 [2,0,0,0,0,0|1,0,1]=4 419 B3R0.1 NNC=O F11944 [2,0,0,0,0,0|2,0,0]=4 420 B3R0.2 C=C(C)Br 28419 [2,0,0,0,0,0|1,0,1]=4 421 B3R0.2 C=[N+](C)C D89898 [2,0,0,0,0,0|1,0,0]=3 422 B3R0.2 CB(O)O 26076 [2,0,0,0,0,0|1,0,1]=4 423 B3R0.2 CC(=O)O 29388 [2,0,0,0,0,0|0,0,0]=2 424 B3R0.2 CC(=O)O C90337 [2,0,0,0,0,0|0,0,0]=2 425 B3R0.2 CC(=O)S D92569 [2,0,0,0,0,0|0,1,0]=3 426 B3R0.2 CC(=O)[O-] 35848 [2,0,0,0,0,0|0,0,1]=3 427 B3R0.2 CC(=O)[O-] AC2542 [2,0,0,0,0,0|0,0,1]=3 428 B3R0.2 CC(=O)[O-] AC2625 [2,0,0,0,0,0|0,0,1]=3 429 B3R0.2 CC(=O)[O-] D70070 [2,0,0,0,0,0|0,0,1]=3 430 B3R0.2 CC(=O)[O-] D74466 [2,0,0,0,0,0|0,0,1]=3 431 B3R0.2 CC(=O)[O-] D74596 [2,0,0,0,0,0|0,0,1]=3 432 B3R0.2 CC(=O)[O-] D77673 [2,0,0,0,0,0|0,0,1]=3 433 B3R0.2 CC(=O)[O-] D77909 [2,0,0,0,0,0|0,0,1]=3 434 B3R0.2 CC(=O)[O-] D78215 [2,0,0,0,0,0|0,0,1]=3 435 B3R0.2 CC(=O)[O-] D78216 [2,0,0,0,0,0|0,0,1]=3 436 B3R0.2 CC(=O)[O-] D81958 [2,0,0,0,0,0|0,0,1]=3 437 B3R0.2 CC(=O)[O-] D84280 [2,0,0,0,0,0|0,0,1]=3 438 B3R0.2 CC(=O)[O-] D88447 [2,0,0,0,0,0|0,0,1]=3 439 B3R0.2 CC(=O)[O-] D91230 [2,0,0,0,0,0|0,0,1]=3 440 B3R0.2 CC(=O)[O-] D95368 [2,0,0,0,0,0|0,0,1]=3 441 B3R0.2 CC(=O)[O-] D95676 [2,0,0,0,0,0|0,0,1]=3 442 B3R0.2 CC(=O)[O-] D95836 [2,0,0,0,0,0|0,0,1]=3 443 B3R0.2 CC(=O)[O-] D95949 [2,0,0,0,0,0|0,0,1]=3 444 B3R0.2 CC(=O)[O-] D95967 [2,0,0,0,0,0|0,0,1]=3 445 B3R0.2 CC(=O)[O-] D95970 [2,0,0,0,0,0|0,0,1]=3 446 B3R0.2 CC(=O)[O-] D97851 [2,0,0,0,0,0|0,0,1]=3 447 B3R0.2 CC(=O)[O-] E70002 [2,0,0,0,0,0|0,0,1]=3 448 B3R0.2 CC(=O)[O-] H10718 [2,0,0,0,0,0|0,0,1]=3 449 B3R0.2 CC(C)Br D87619 [2,0,0,0,0,0|1,0,0]=3 450 B3R0.2 CC(C)N A10746 [2,0,0,0,0,0|1,0,0]=3 451 B3R0.2 CC(C)[O-] T72011 [2,0,0,0,0,0|0,0,1]=3 452 B3R0.2 CC(N)=S D70870 [2,0,0,0,0,0|1,1,0]=4 453 B3R0.2 CN(C)C F19571 [2,0,0,0,0,0|1,0,1]=4 454 B3R0.2 CN(C)N H10568 [2,0,0,0,0,0|2,0,0]=4 455 B3R0.2 CP(C)C D81836 [2,0,0,0,0,0|1,0,1]=4 456 B3R0.2 CP(C)C F20488 [2,0,0,0,0,0|1,0,1]=4 457 B3R0.2 C[PH](C)=O 20677 [2,0,0,0,0,0|1,0,0]=3 458 B3R0.2 C[S+](C)Br D89000 [2,0,0,0,0,0|2,0,0]=4 459 B3R0.2 C[S+](C)C 11523 [2,0,0,0,0,0|1,0,1]=4 460 B3R0.2 C[S@](=O)[O-] 35930 [2,0,0,0,0,0|1,0,1]=4 461 B3R0.2 NC(N)=O D70446 [2,0,0,0,0,0|2,0,0]=4 462 B3R0.2 O=C(O)O D78214 [2,0,0,0,0,0|1,0,0]=3 463 B3R0.2 O=C([O-])[O-] 29292 [2,0,0,0,0,0|1,0,1]=4 464 B3R0.2 O=C([O-])[O-] AC2635 [2,0,0,0,0,0|1,0,1]=4 465 B3R0.2 O=C([O-])[O-] D95733 [2,0,0,0,0,0|1,0,1]=4 466 B3R0.2 O=C([O-])[O-] H12045 [2,0,0,0,0,0|1,0,1]=4 467 B5R0.1 C#CCC(=O)O F14007 [1,1,0,0,0,0|0,0,1]=3 468 B5R0.1 C=C(C)CCBr 80247 [1,1,0,0,0,0|2,0,0]=4 469 B5R0.1 C=C(C)OCC 78535 [1,1,0,0,0,0|2,0,0]=4 470 B5R0.1 C=CCC(=O)O H10768 [1,1,0,0,0,0|0,0,1]=3 471 B5R0.1 C=CCN(C)C D89797 [1,1,0,0,0,0|2,0,0]=4 472 B5R0.1 C=CC[C@H](C)O D92157 [1,1,0,0,0,0|2,0,0]=4 473 B5R0.1 C=NCC(N)=O D97705 [1,1,0,0,0,0|1,0,1]=4 474 B5R0.1 CC#CC(=O)O 66664 [1,1,0,0,0,0|0,0,1]=3 475 B5R0.1 CC(=O)CC#N 88909 [1,1,0,0,0,0|1,0,1]=4 476 B5R0.1 CC(=O)CCCl F20480 [1,1,0,0,0,0|1,0,0]=3 477 B5R0.1 CC(=O)CCO 55787 [1,1,0,0,0,0|1,0,0]=3 478 B5R0.1 CC(=O)NCO FD10622 [1,1,0,0,0,0|2,0,0]=4 479 B5R0.1 CC(=O)OCBr A12670 [1,1,0,0,0,0|2,0,0]=4 480 B5R0.1 CC(=O)OCCl D78132 [1,1,0,0,0,0|2,0,0]=4 481 B5R0.1 CC(=O)\C=N\O D72887 [1,1,0,0,0,0|1,0,1]=4 482 B5R0.1 CC(C)=CC=O 23180 [1,1,0,0,0,0|0,0,1]=3 483 B5R0.1 CC(C)=CCBr 75658 [1,1,0,0,0,0|1,0,1]=4 484 B5R0.1 CC(C)=CCO F20316 [1,1,0,0,0,0|0,0,1]=3 485 B5R0.1 CC(C)CC#N 30285 [1,1,0,0,0,0|1,0,1]=4 486 B5R0.1 CC(C)CNN 86152 [1,1,0,0,0,0|1,0,1]=4 487 B5R0.1 CC(C)CON H10571 [1,1,0,0,0,0|0,0,1]=3 488 B5R0.1 CC(C)N=C=S 28415 [1,1,0,0,0,0|0,1,1]=4 489 B5R0.1 CC=C[C@H](C)O D84201 [1,1,0,0,0,0|2,0,0]=4 490 B5R0.1 CCCB(O)O 33060 [1,1,0,0,0,0|1,0,1]=4 491 B5R0.1 CCCC(=N)N W10324 [1,1,0,0,0,0|2,0,0]=4 492 B5R0.1 CCCC(=O)[O-] D84277 [1,1,0,0,0,0|0,0,1]=3 493 B5R0.1 CCCC(N)=O D70204 [1,1,0,0,0,0|1,0,0]=3 494 B5R0.1 CCC[C@H](C)O RB3003 [1,1,0,0,0,0|1,0,1]=4 495 B5R0.1 CCC[C@H](C)O T72186 [1,1,0,0,0,0|1,0,1]=4 496 B5R0.1 CCC[N+](=O)[O-] D97683 [1,1,0,0,0,0|1,0,1]=4 497 B5R0.1 CCNC(C)=O AC2513 [1,1,0,0,0,0|1,0,0]=3 498 B5R0.1 CCNC(C)C D77967 [1,1,0,0,0,0|1,0,1]=4 499 B5R0.1 CCNC(N)=O D95291 [1,1,0,0,0,0|1,0,0]=3 500 B5R0.1 CCOC(=S)[S-] D78138 [1,1,0,0,0,0|0,2,0]=4 501 B5R0.1 CCOC(=S)[S-] D90455 [1,1,0,0,0,0|0,2,0]=4 502 B5R0.1 CCOC(C)=N D70134 [1,1,0,0,0,0|2,0,0]=4 503 B5R0.1 CCOC(N)=O F21294 [1,1,0,0,0,0|1,0,0]=3 504 B5R0.1 CCSC(=N)N D86401 [1,1,0,0,0,0|2,0,0]=4 505 B5R0.1 CCSC(C)=O H11301 [1,1,0,0,0,0|1,0,0]=3 506 B5R0.1 CC[O+]=C(N)N 35842 [1,1,0,0,0,0|2,0,0]=4 507 B5R0.1 CN(C)CC=O O10521 [1,1,0,0,0,0|1,0,0]=3 508 B5R0.1 CNCC(=O)O 73735 [1,1,0,0,0,0|0,0,0]=2 509 B5R0.1 CNCC(=O)O AC7804 [1,1,0,0,0,0|0,0,0]=2 510 B5R0.1 CNCC(N)=O A11560 [1,1,0,0,0,0|1,0,0]=3 511 B5R0.1 COCC(=N)N 20309 [1,1,0,0,0,0|2,0,0]=4 512 B5R0.1 COCC(=O)Cl D78222 [1,1,0,0,0,0|1,0,0]=3 513 B5R0.1 COCC(=O)O D77874 [1,1,0,0,0,0|0,0,0]=2 514 B5R0.1 COCC(C)=O D91400 [1,1,0,0,0,0|1,0,0]=3 515 B5R0.1 COCC(N)=O F20983 [1,1,0,0,0,0|1,0,0]=3 516 B5R0.1 COC[C@H](C)O 35103 [1,1,0,0,0,0|1,0,1]=4 517 B5R0.1 COC[C@H](C)O O10158 [1,1,0,0,0,0|1,0,1]=4 518 B5R0.1 CSCC(=O)O F15988 [1,1,0,0,0,0|0,0,0]=2 519 B5R0.1 CSCC(N)=O 23231 [1,1,0,0,0,0|1,0,0]=3 520 B5R0.1 CSC[S@](C)=O 63104 [1,1,0,0,0,0|2,0,0]=4 521 B5R0.1 C[C@H](N)CCO 36141 [1,1,0,0,0,0|1,0,1]=4 522 B5R0.1 C[C@H](N)CCO 36142 [1,1,0,0,0,0|1,0,1]=4 523 B5R0.1 C[C@H](N)CCO F11725 [1,1,0,0,0,0|1,0,1]=4 524 B5R0.1 C[C@H](O)CCO 55765 [1,1,0,0,0,0|1,0,1]=4 525 B5R0.1 C[C@H](O)CCO O10183 [1,1,0,0,0,0|1,0,1]=4 526 B5R0.1 C[NH2+]CC(C)C D91375 [1,1,0,0,0,0|1,0,1]=4 527 B5R0.1 C[Si](C)\C=C\Cl D89369 [1,1,0,0,0,0|1,1,0]=4 528 B5R0.1 C\C=C\C(=O)Cl D78102 [1,1,0,0,0,0|1,0,1]=4 529 B5R0.1 C\C=C\C(=O)Cl F20351 [1,1,0,0,0,0|1,0,1]=4 530 B5R0.1 C\C=C\C(=O)O RB8002 [1,1,0,0,0,0|0,0,1]=3 531 B5R0.1 C\C=C\C(C)=O F17125 [1,1,0,0,0,0|1,0,1]=4 532 B5R0.1 N#CCC(=O)O P20002 [1,1,0,0,0,0|0,0,1]=3 533 B5R0.1 N#CCC(=O)[O-] D83681 [1,1,0,0,0,0|0,0,2]=4 534 B5R0.1 N#CCC(N)=O W18657 [1,1,0,0,0,0|1,0,1]=4 535 B5R0.1 NC(=O)CCBr C16124 [1,1,0,0,0,0|1,0,0]=3 536 B5R0.1 NCCC(N)=O F13534 [1,1,0,0,0,0|1,0,0]=3 537 B5R0.1 NOCC(=O)O H11929 [1,1,0,0,0,0|1,0,0]=3 538 B5R0.1 O=C(Cl)CCBr D88890 [1,1,0,0,0,0|1,0,0]=3 539 B5R0.1 O=C(Cl)OCCl H11933 [1,1,0,0,0,0|2,0,0]=4 540 B5R0.1 O=C(O)CCBr P17146 [1,1,0,0,0,0|0,0,0]=2 541 B5R0.1 O=C(O)CCF 71324 [1,1,0,0,0,0|0,0,0]=2 542 B5R0.1 O=C(O)CCI D91073 [1,1,0,0,0,0|0,0,0]=2 543 B5R0.1 O=C(O)CCO 77998 [1,1,0,0,0,0|0,0,0]=2 544 B5R0.1 O=C(O)CCS AT21041 [1,1,0,0,0,0|0,0,0]=2 545 B5R0.1 O=C(O)\C=C/Cl H10108 [1,1,0,0,0,0|0,0,2]=4 546 B5R0.1 O=[N+]([O-])CCO AC1643 [1,1,0,0,0,0|1,0,1]=4 547 B5R0.3 C#CC(=O)OC P17723 [1,1,0,0,0,0|0,0,2]=4 548 B5R0.3 C#C[C@@H](O)CC 75224 [1,1,0,0,0,0|1,0,1]=4 549 B5R0.3 C=C(CO)CO 35347 [1,1,0,0,0,0|2,0,0]=4 550 B5R0.3 C=CC(=O)NC AB9590 [1,1,0,0,0,0|2,0,0]=4 551 B5R0.3 C=C[C@@H](Cl)CCl D89774 [1,1,0,0,0,0|2,0,0]=4 552 B5R0.3 C=C[C@@H](O)CC F15421 [1,1,0,0,0,0|1,0,1]=4 553 B5R0.3 C=C[C@@H](O)CO D79949 [1,1,0,0,0,0|2,0,0]=4 554 B5R0.3 CC(CBr)CBr 90917 [1,1,0,0,0,0|1,0,1]=4 555 B5R0.3 CC(CN)CN T72131 [1,1,0,0,0,0|1,0,1]=4 556 B5R0.3 CC(CO)CO D71170 [1,1,0,0,0,0|0,0,1]=3 557 B5R0.3 CCC(=N)NO 22901 [1,1,0,0,0,0|1,0,0]=3 558 B5R0.3 CCC(=O)CBr F10475 [1,1,0,0,0,0|1,0,0]=3 559 B5R0.3 CCC(=O)CO C75383 [1,1,0,0,0,0|0,0,0]=2 560 B5R0.3 CCC(=O)NC D91338 [1,1,0,0,0,0|1,0,0]=3 561 B5R0.3 CCC(=O)NN 20641 [1,1,0,0,0,0|1,0,0]=3 562 B5R0.3 CCS(=O)CC D81870 [1,1,0,0,0,0|2,0,0]=4 563 B5R0.3 CC[C@H](C)CBr A10884 [1,1,0,0,0,0|1,0,1]=4 564 B5R0.3 CC[C@H](C)CCl D89411 [1,1,0,0,0,0|1,0,1]=4 565 B5R0.3 CC[C@H](C)CI D80608 [1,1,0,0,0,0|1,0,1]=4 566 B5R0.3 CC[C@H](C)CN F16114 [1,1,0,0,0,0|1,0,1]=4 567 B5R0.3 CC[C@H](C)CO 88664 [1,1,0,0,0,0|0,0,1]=3 568 B5R0.3 CC[C@H](C)CS D91431 [1,1,0,0,0,0|0,1,1]=4 569 B5R0.3 CC[C@H](C)NC D95752 [1,1,0,0,0,0|1,0,1]=4 570 B5R0.3 CC[C@H](C)NN 72197 [1,1,0,0,0,0|2,0,0]=4 571 B5R0.3 CC[C@H](N)CO 23160 [1,1,0,0,0,0|1,0,1]=4 572 B5R0.3 CC[C@H](N)CO D87517 [1,1,0,0,0,0|1,0,1]=4 573 B5R0.3 CC[C@H](N)CO F14569 [1,1,0,0,0,0|1,0,1]=4 574 B5R0.3 CC[C@H](O)CN D97409 [1,1,0,0,0,0|1,0,1]=4 575 B5R0.3 CC[C@H](O)CO C10640 [1,1,0,0,0,0|0,0,2]=4 576 B5R0.3 CC[C@H](O)CO O10222 [1,1,0,0,0,0|0,0,2]=4 577 B5R0.3 CNC(=O)CBr H10939 [1,1,0,0,0,0|2,0,0]=4 578 B5R0.3 CNC(=O)CCl 28994 [1,1,0,0,0,0|2,0,0]=4 579 B5R0.3 CNC(=O)CN AC1534 [1,1,0,0,0,0|2,0,0]=4 580 B5R0.3 CNC(=O)CN FD21644 [1,1,0,0,0,0|2,0,0]=4 581 B5R0.3 CNC(=O)NC P17517 [1,1,0,0,0,0|2,0,0]=4 582 B5R0.3 CNC(=O)OC 29564 [1,1,0,0,0,0|1,0,0]=3 583 B5R0.3 CN[C@@H](C)C#N 31879 [1,1,0,0,0,0|1,0,1]=4 584 B5R0.3 COC(=O)CN 20047 [1,1,0,0,0,0|1,0,0]=3 585 B5R0.3 COC(=O)CO 39413 [1,1,0,0,0,0|1,0,0]=3 586 B5R0.3 COC(=O)NN P17509 [1,1,0,0,0,0|2,0,0]=4 587 B5R0.3 COC(=O)SCl D91417 [1,1,0,0,0,0|1,1,0]=4 588 B5R0.3 CON(C)C=O F11046 [1,1,0,0,0,0|1,0,0]=3 589 B5R0.3 CO[C@@H](C)CN 91004 [1,1,0,0,0,0|1,0,1]=4 590 B5R0.3 CO[C@@H](C)CO 29137 [1,1,0,0,0,0|0,0,1]=3 591 B5R0.3 CO[C@@H](C)CO 35966 [1,1,0,0,0,0|0,0,1]=3 592 B5R0.3 CSC(=O)SC D89996 [1,1,0,0,0,0|1,1,0]=4 593 B5R0.3 CS\C(C)=N\O A11022 [1,1,0,0,0,0|1,0,1]=4 594 B5R0.3 C[C@@H](CN)CO 78445 [1,1,0,0,0,0|0,0,1]=3 595 B5R0.3 C[C@@H](CN)CO AB10326 [1,1,0,0,0,0|0,0,1]=3 596 B5R0.3 NC(CO)CO F10927 [1,1,0,0,0,0|1,0,1]=4 597 B5R0.3 NC[C@H](O)CO 52095 [1,1,0,0,0,0|1,0,1]=4 598 B5R0.3 NC[C@H](O)CO CL4509 [1,1,0,0,0,0|1,0,1]=4 599 B5R0.3 NC[C@H](O)CO H10491 [1,1,0,0,0,0|1,0,1]=4 600 B5R0.3 NNC(=O)CCl F15553 [1,1,0,0,0,0|2,0,0]=4 601 B5R0.3 NNC(=O)CO 71926 [1,1,0,0,0,0|2,0,0]=4 602 B5R0.3 O=C(CBr)CBr 60498 [1,1,0,0,0,0|2,0,0]=4 603 B5R0.3 O=C(CCl)CCl 73299 [1,1,0,0,0,0|2,0,0]=4 604 B5R0.3 O=C(CO)CO S12381 [1,1,0,0,0,0|1,0,0]=3 605 B5R0.3 O=CC(Br)C=O 23170 [1,1,0,0,0,0|1,0,1]=4 606 B5R0.3 O=CC(Cl)C=O A11058 [1,1,0,0,0,0|1,0,1]=4 607 B5R0.3 OCC(O)CO C13300 [1,1,0,0,0,0|1,0,1]=4 608 B5R0.3 OCC(O)CO D92249 [1,1,0,0,0,0|1,0,1]=4 609 B5R0.3 OC[C@H](Cl)CCl D89647 [1,1,0,0,0,0|1,0,1]=4 610 B5R0.3 OC[C@H](O)CBr D84178 [1,1,0,0,0,0|1,0,1]=4 611 B5R0.3 OC[C@H](O)CCl 28070 [1,1,0,0,0,0|1,0,1]=4 612 B5R0.3 OC[C@H](O)CCl 28077 [1,1,0,0,0,0|1,0,1]=4 613 B5R0.3 OC[C@H](O)CS D92320 [1,1,0,0,0,0|1,0,1]=4 614 B5R0.3 OC[C@H](S)CS D89691 [1,1,0,0,0,0|1,0,1]=4 615 B5R0.4 C#CC(C)(C)C F15435 [1,1,0,0,0,0|1,0,1]=4 616 B5R0.4 C#CC(C)(C)Cl 28822 [1,1,0,0,0,0|1,0,1]=4 617 B5R0.4 C=CC(C)(C)C D89799 [1,1,0,0,0,0|1,0,0]=3 618 B5R0.4 C=C[Si](C)(C)C 76807 [1,1,0,0,0,0|1,1,0]=4 619 B5R0.4 CC(C)(Br)C=O A12011 [1,1,0,0,0,0|0,0,0]=2 620 B5R0.4 CC(C)(C)C#N 75299 [1,1,0,0,0,0|1,0,1]=4 621 B5R0.4 CC(C)(C)CBr D78161 [1,1,0,0,0,0|1,0,1]=4 622 B5R0.4 CC(C)(C)CCl D89303 [1,1,0,0,0,0|1,0,1]=4 623 B5R0.4 CC(C)(C)CI AT22032 [1,1,0,0,0,0|1,0,1]=4 624 B5R0.4 CC(C)(C)CN C10662 [1,1,0,0,0,0|1,0,1]=4 625 B5R0.4 CC(C)(C)CN H10567 [1,1,0,0,0,0|1,0,1]=4 626 B5R0.4 CC(C)(C)CO D78368 [1,1,0,0,0,0|0,0,1]=3 627 B5R0.4 CC(C)(C)N=O D95969 [1,1,0,0,0,0|1,0,0]=3 628 B5R0.4 CC(C)(C)NN D70845 [1,1,0,0,0,0|2,0,0]=4 629 B5R0.4 CC(C)(C)NO 77596 [1,1,0,0,0,0|1,0,0]=3 630 B5R0.4 CC(C)(C)NO 77597 [1,1,0,0,0,0|1,0,0]=3 631 B5R0.4 CC(C)(C)ON 29937 [1,1,0,0,0,0|2,0,0]=4 632 B5R0.4 CC(C)(I)C#N T72013 [1,1,0,0,0,0|1,0,1]=4 633 B5R0.4 CC(C)(N)C#N 25525 [1,1,0,0,0,0|1,0,1]=4 634 B5R0.4 CC(C)(N)C#N 28961 [1,1,0,0,0,0|1,0,1]=4 635 B5R0.4 CC(C)(N)CN 22841 [1,1,0,0,0,0|1,0,1]=4 636 B5R0.4 CC(C)(N)CO P20005 [1,1,0,0,0,0|0,0,1]=3 637 B5R0.4 CC(C)(O)CCl 28897 [1,1,0,0,0,0|1,0,1]=4 638 B5R0.4 CC(C)(O)CN 24534 [1,1,0,0,0,0|1,0,1]=4 639 B5R0.4 CC(C)(O)CN 62304 [1,1,0,0,0,0|1,0,1]=4 640 B5R0.4 CC(C)(O)CO 31979 [1,1,0,0,0,0|0,0,1]=3 641 B5R0.4 CC(C)(S)CN 39451 [1,1,0,0,0,0|1,0,1]=4 642 B5R0.4 CC(F)(F)CO 60421 [1,1,0,0,0,0|1,0,1]=4 643 B5R0.4 CCC(C)(C)Br D88670 [1,1,0,0,0,0|1,0,1]=4 644 B5R0.4 CCC(C)(C)[O-] D94775 [1,1,0,0,0,0|1,0,1]=4 645 B5R0.4 CCS(=O)(=O)Cl D78105 [1,1,0,0,0,0|1,0,1]=4 646 B5R0.4 CCS(=O)(=O)O F20396 [1,1,0,0,0,0|1,0,0]=3 647 B5R0.4 CCS(C)(=O)=O A10776 [1,1,0,0,0,0|1,0,1]=4 648 B5R0.4 CCS(N)(=O)=O 35724 [1,1,0,0,0,0|1,0,1]=4 649 B5R0.4 CNC(C)(C)C D94509 [1,1,0,0,0,0|2,0,0]=4 650 B5R0.4 CSC(C)(C)C D88816 [1,1,0,0,0,0|2,0,0]=4 651 B5R0.4 C[Si](C)(C)CO S12036 [1,1,0,0,0,0|0,1,1]=4 652 B5R0.4 NCP(=O)(O)O 22854 [1,1,0,0,0,0|2,0,0]=4 653 B5R0.4 O=CC(Br)(Br)Br D92328 [1,1,0,0,0,0|2,0,0]=4 654 B5R0.4 O=CC(F)(F)F F14926 [1,1,0,0,0,0|2,0,0]=4 655 B5R0.4 [C-]#[N+]C(C)(C)C I11390 [1,1,0,0,0,0|2,0,0]=4 656 B7R0.2 C=CC(=O)NC(C)C D70366 [0,1,0,0,0,1|1,0,0]=3 657 B7R0.2 C=C[C@H](C)OC(C)=O D88608 [0,1,0,0,0,1|1,0,1]=4 658 B7R0.2 CC(C)C[C@H](N)CO 34445 [0,1,0,0,0,1|1,0,1]=4 659 B7R0.2 CC(C)C[C@H](N)CO 39403 [0,1,0,0,0,1|1,0,1]=4 660 B7R0.2 CC(C)C[C@H](N)CO A10467 [0,1,0,0,0,1|1,0,1]=4 661 B7R0.2 CC(C)NC(=O)CCl AC1584 [0,1,0,0,0,1|1,0,0]=3 662 B7R0.2 CC(C)NC(=S)NN S10449 [0,1,0,0,0,1|1,1,0]=4 663 B7R0.2 CC(C)OC(=O)CO 77517 [0,1,0,0,0,1|0,0,0]=2 664 B7R0.2 CCC(=O)CC(C)C D90471 [0,1,0,0,0,1|1,0,0]=3 665 B7R0.2 CCN(C)CC(=O)O D97398 [0,1,0,0,0,1|1,0,0]=3 666 B7R0.2 CC[C@H](C)CC(=O)O 63956 [0,1,0,0,0,1|0,0,0]=2 667 B7R0.2 CC[C@H](C)CC(=O)O 63972 [0,1,0,0,0,1|0,0,0]=2 668 B7R0.2 CC[C@H](C)NC(N)=O D95824 [0,1,0,0,0,1|1,0,0]=3 669 B7R0.2 CC[C@H](N)CC(=O)O 52001 [0,1,0,0,0,1|1,0,0]=3 670 B7R0.2 CC[C@H](N)CC(=O)O 52002 [0,1,0,0,0,1|1,0,0]=3 671 B7R0.2 CC[C@H](N)CC(=O)O Y10914 [0,1,0,0,0,1|1,0,0]=3 672 B7R0.2 CC[C@H](N)CC(=O)O Y11199 [0,1,0,0,0,1|1,0,0]=3 673 B7R0.2 CN(C)CC(=O)NN 74122 [0,1,0,0,0,1|2,0,0]=4 674 B7R0.2 COC(=O)C=C(C)C F11280 [0,1,0,0,0,1|0,0,1]=3 675 B7R0.2 COC(=O)CC(=O)O 36101 [0,1,0,0,0,1|1,0,1]=4 676 B7R0.2 COC(=O)CC(C)=O D70329 [0,1,0,0,0,1|1,0,1]=4 677 B7R0.2 COC(=O)CC(C)C 79108 [0,1,0,0,0,1|0,0,0]=2 678 B7R0.2 COC(=O)CN(C)C H10578 [0,1,0,0,0,1|1,0,0]=3 679 B7R0.2 COC(=O)C[C@H](C)Br O11908 [0,1,0,0,0,1|1,0,0]=3 680 B7R0.2 COC(=O)C[C@H](C)N 75000 [0,1,0,0,0,1|1,0,0]=3 681 B7R0.2 COC(=O)C[C@H](C)N 75001 [0,1,0,0,0,1|1,0,0]=3 682 B7R0.2 COC(=O)C[C@H](C)N F14792 [0,1,0,0,0,1|1,0,0]=3 683 B7R0.2 COC(=O)C[C@H](C)O AC7720 [0,1,0,0,0,1|1,0,0]=3 684 B7R0.2 COC(=O)C[C@H](C)O C14861 [0,1,0,0,0,1|1,0,0]=3 685 B7R0.2 COC(=O)C[C@H](C)O F15447 [0,1,0,0,0,1|1,0,0]=3 686 B7R0.2 COC(=O)\C=C(/C)N 44431 [0,1,0,0,0,1|1,0,1]=4 687 B7R0.2 COC(=O)\C=C(\C)N 28478 [0,1,0,0,0,1|1,0,1]=4 688 B7R0.2 C\C(C=O)=C/N(C)C O10882 [0,1,0,0,0,1|2,0,0]=4 689 B7R0.2 NC[C@@H](N)CC(=O)O D82928 [0,1,0,0,0,1|1,0,0]=3 690 B7R0.2 NC[C@@H](O)CC(=O)O 52129 [0,1,0,0,0,1|1,0,0]=3 691 B7R0.2 NC[C@@H](O)CC(=O)O 52130 [0,1,0,0,0,1|1,0,0]=3 692 B7R0.2 NC[C@@H](O)CC(=O)O AB3028 [0,1,0,0,0,1|1,0,0]=3 693 B7R0.2 N[C@H](CO)CC(=O)O 27226 [0,1,0,0,0,1|1,0,0]=3 694 B7R0.9 CC(=O)CC(C)(C)C A10213 [0,1,0,0,0,1|1,0,0]=3 695 B7R0.9 CC(=O)CC(C)(C)N 30483 [0,1,0,0,0,1|1,0,0]=3 696 B7R0.9 CC(=O)CC(C)(C)S D95275 [0,1,0,0,0,1|1,0,0]=3 697 B7R0.9 CC(=O)N[Si](C)(C)C D92366 [0,1,0,0,0,1|1,1,0]=4 698 B7R0.9 CC(C)(Br)CC(=O)O D84403 [0,1,0,0,0,1|0,0,0]=2 699 B7R0.9 CC(C)(C)CC(=O)Cl P18012 [0,1,0,0,0,1|1,0,0]=3 700 B7R0.9 CC(C)(C)CC(=O)O D78179 [0,1,0,0,0,1|0,0,0]=2 701 B7R0.9 CC(C)(C)NC(N)=S D95564 [0,1,0,0,0,1|1,1,0]=4 702 B7R0.9 CC(C)(C)OC(N)=O AB3345 [0,1,0,0,0,1|1,0,0]=3 703 B7R0.9 CC(C)(N)CC(=O)O 33076 [0,1,0,0,0,1|0,0,0]=2 704 B7R0.9 CC(C)(O)CC(=O)O A10925 [0,1,0,0,0,1|0,0,0]=2 705 B7R0.9 CC(C)CS(=O)(=O)Cl CK2496 [0,1,0,0,0,1|1,0,1]=4 706 B7R0.9 CC(C)NS(=O)(=O)Cl 29898 [0,1,0,0,0,1|1,0,1]=4 707 B7R0.9 CC(C)OS(C)(=O)=O O11833 [0,1,0,0,0,1|1,0,1]=4 708 B7R0.9 CS(=O)(=O)CC(=O)O 29030 [0,1,0,0,0,1|2,0,0]=4 709 B7R0.9 C[N+](C)(C)CC(=O)[O-] 70061 [0,1,0,0,0,1|1,0,1]=4 710 B7R0.9 O=C(O)CC(F)(F)F 66732 [0,1,0,0,0,1|2,0,0]=4 711 B7R0.16 CC(C)C(=O)C(=O)O 31009 [0,1,0,0,0,1|0,0,0]=2 712 B7R0.16 CC(C)C(=O)C(=O)[O-] O12076 [0,1,0,0,0,1|0,0,1]=3 713 B7R0.16 CC(C)[C@H](Br)C(=O)O A10761 [0,1,0,0,0,1|0,0,0]=2 714 B7R0.16 CC(C)[C@H](Br)C(=O)O FD1208 [0,1,0,0,0,1|0,0,0]=2 715 B7R0.16 CC(C)[C@H](N)C(=O)O AC7511 [0,1,0,0,0,1|0,0,0]=2 716 B7R0.16 CC(C)[C@H](N)C(N)=O 35750 [0,1,0,0,0,1|1,0,0]=3 717 B7R0.16 CC(C)[C@H](N)C(N)=O F14574 [0,1,0,0,0,1|1,0,0]=3 718 B7R0.16 CC(C)[C@H](O)C(=O)O C10550 [0,1,0,0,0,1|0,0,0]=2 719 B7R0.16 CC(C)[C@H](O)C(=O)O F19720 [0,1,0,0,0,1|0,0,0]=2 720 B7R0.16 CC(C)[C@H](O)C(=O)O S12088 [0,1,0,0,0,1|0,0,0]=2 721 B7R0.16 CC(O)C(N)C(=O)O 39304 [0,1,0,0,0,1|1,0,0]=3 722 B7R0.16 CN(C)C(=O)C(=O)O 70322 [0,1,0,0,0,1|1,0,0]=3 723 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O 73726 [0,1,0,0,0,1|1,0,0]=3 724 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O AC7878 [0,1,0,0,0,1|1,0,0]=3 725 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O D95822 [0,1,0,0,0,1|1,0,0]=3 726 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O AC8031 [0,1,0,0,0,1|2,0,0]=4 727 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 20600 [0,1,0,0,0,1|1,0,0]=3 728 B7R0.16 C[C@H](O)[C@H](N)C(=O)O CX1250 [0,1,0,0,0,1|1,0,0]=3 729 B7R0.16 O=C(O)C(=O)C(Br)Br O10902 [0,1,0,0,0,1|2,0,0]=4 730 B7R0.5 C#CC[C@H](N)C(=O)O 23587 [0,2,0,0,0,0|1,0,0]=3 731 B7R0.5 C#CC[C@H](N)C(=O)O A50291 [0,2,0,0,0,0|1,0,0]=3 732 B7R0.5 C#CC[C@H](N)C(=O)O O10166 [0,2,0,0,0,0|1,0,0]=3 733 B7R0.5 C#CC[C@H](N)C(=O)O S10337 [0,2,0,0,0,0|1,0,0]=3 734 B7R0.5 C=CC[C@H](C)C(=O)O P20511 [0,2,0,0,0,0|0,0,0]=2 735 B7R0.5 C=CC[C@H](N)C(=O)O 67600 [0,2,0,0,0,0|1,0,0]=3 736 B7R0.5 C=CC[C@H](N)C(=O)O H10160 [0,2,0,0,0,0|1,0,0]=3 737 B7R0.5 C=CC[C@H](N)C(=O)O O10661 [0,2,0,0,0,0|1,0,0]=3 738 B7R0.5 C=CC[C@H](N)C(=O)O T70065 [0,2,0,0,0,0|1,0,0]=3 739 B7R0.5 CC(C)C(=O)CC#N 28992 [0,2,0,0,0,0|1,0,0]=3 740 B7R0.5 CC(C)C(=O)OCBr D94295 [0,2,0,0,0,0|0,0,0]=2 741 B7R0.5 CC(C)C(=O)OCCl P11842 [0,2,0,0,0,0|0,0,0]=2 742 B7R0.5 CC(C)[C@@H](N)CCO 29776 [0,2,0,0,0,0|1,0,1]=4 743 B7R0.5 CCCC(=O)C(C)C D91358 [0,2,0,0,0,0|1,0,0]=3 744 B7R0.5 CCCN(C)C(=O)Cl AC2466 [0,2,0,0,0,0|2,0,0]=4 745 B7R0.5 CCC[C@H](C)C(=O)O D78086 [0,2,0,0,0,0|0,0,0]=2 746 B7R0.5 CCC[C@H](N)C(=O)O 27282 [0,2,0,0,0,0|1,0,0]=3 747 B7R0.5 CCC[C@H](N)C(=O)O 73286 [0,2,0,0,0,0|1,0,0]=3 748 B7R0.5 CCC[C@H](N)C(=O)O D70899 [0,2,0,0,0,0|1,0,0]=3 749 B7R0.5 CCOC(=O)C(=O)O C75898 [0,2,0,0,0,0|1,0,1]=4 750 B7R0.5 CCOC(=O)C(C)=O D72526 [0,2,0,0,0,0|1,0,1]=4 751 B7R0.5 CCOC(=O)C(F)F FD2077 [0,2,0,0,0,0|2,0,0]=4 752 B7R0.5 CCOC(=O)N(C)C A10839 [0,2,0,0,0,0|1,0,0]=3 753 B7R0.5 CCOC(=O)[C@@H](F)Br 76577 [0,2,0,0,0,0|2,0,0]=4 754 B7R0.5 CCOC(=O)[C@@H](F)Cl 76578 [0,2,0,0,0,0|2,0,0]=4 755 B7R0.5 CCOC(=O)[C@H](C)Br D96513 [0,2,0,0,0,0|1,0,0]=3 756 B7R0.5 CCOC(=O)[C@H](C)F 28664 [0,2,0,0,0,0|1,0,0]=3 757 B7R0.5 CCOC(=O)[C@H](C)F AT11657 [0,2,0,0,0,0|1,0,0]=3 758 B7R0.5 CCOC(=O)[C@H](C)I D90599 [0,2,0,0,0,0|1,0,0]=3 759 B7R0.5 CCOC(=O)[C@H](C)N 75100 [0,2,0,0,0,0|1,0,0]=3 760 B7R0.5 CCOC(=O)[C@H](C)N FD21011 [0,2,0,0,0,0|1,0,0]=3 761 B7R0.5 CCOC(=O)[C@H](C)N FD21071 [0,2,0,0,0,0|1,0,0]=3 762 B7R0.5 CCOC(=O)[C@H](C)O 35087 [0,2,0,0,0,0|1,0,0]=3 763 B7R0.5 CCOC(=O)[C@H](C)S D81899 [0,2,0,0,0,0|1,0,0]=3 764 B7R0.5 CC\C=C(/C)C(=O)O D78175 [0,2,0,0,0,0|0,0,1]=3 765 B7R0.5 CN(C)C(=O)CC#N C11338 [0,2,0,0,0,0|2,0,0]=4 766 B7R0.5 CNCC(=O)N(C)C C77998 [0,2,0,0,0,0|2,0,0]=4 767 B7R0.5 COC[C@H](N)C(=O)O 23000 [0,2,0,0,0,0|1,0,0]=3 768 B7R0.5 COC[C@H](N)C(=O)O 23621 [0,2,0,0,0,0|1,0,0]=3 769 B7R0.5 COC[C@H](N)C(=O)O 25149 [0,2,0,0,0,0|1,0,0]=3 770 B7R0.5 COC[C@H](N)C(=O)O 52228 [0,2,0,0,0,0|1,0,0]=3 771 B7R0.5 COC[C@H](N)C(=O)O F10843 [0,2,0,0,0,0|1,0,0]=3 772 B7R0.5 CO\N=C(/C)C(=O)O D81198 [0,2,0,0,0,0|0,0,1]=3 773 B7R0.5 CSC[C@H](N)C(=O)O FD21238 [0,2,0,0,0,0|1,0,0]=3 774 B7R0.5 C[C@H](NC=O)C(=O)O T72666 [0,2,0,0,0,0|0,0,1]=3 775 B7R0.5 NCC[C@H](N)C(=O)O 71083 [0,2,0,0,0,0|1,0,0]=3 776 B7R0.5 NCC[C@H](N)C(=O)O FD1067 [0,2,0,0,0,0|1,0,0]=3 777 B7R0.5 NCC[C@H](N)C(=O)O FD1073 [0,2,0,0,0,0|1,0,0]=3 778 B7R0.5 NCC[C@H](O)C(=O)O 28622 [0,2,0,0,0,0|1,0,0]=3 779 B7R0.5 NCC[C@H](O)C(=O)O O11154 [0,2,0,0,0,0|1,0,0]=3 780 B7R0.5 N[C@@H](CCBr)C(=O)O FD1268 [0,2,0,0,0,0|1,0,0]=3 781 B7R0.5 N[C@@H](CCO)C(=O)O 27335 [0,2,0,0,0,0|1,0,0]=3 782 B7R0.5 N[C@@H](CCO)C(=O)O FD1121 [0,2,0,0,0,0|1,0,0]=3 783 B7R0.5 N[C@@H](CCO)C(=O)O FD1124 [0,2,0,0,0,0|1,0,0]=3 784 B7R0.10 C=C(CBr)C(=O)OC 35784 [0,2,0,0,0,0|0,0,2]=4 785 B7R0.10 C=C(CO)C(=O)OC 35969 [0,2,0,0,0,0|0,0,2]=4 786 B7R0.10 CCC(=O)C(=O)OC F16310 [0,2,0,0,0,0|1,0,1]=4 787 B7R0.10 CCC(=O)N(C)OC AR3350 [0,2,0,0,0,0|2,0,0]=4 788 B7R0.10 CCC(=O)[C@@H](O)CC D92050 [0,2,0,0,0,0|2,0,0]=4 789 B7R0.10 CC[C@@H](C)[C@@H](N)CO AC7563 [0,2,0,0,0,0|1,0,1]=4 790 B7R0.10 CC[C@@H](C)[C@@H](N)CO FD21812 [0,2,0,0,0,0|1,0,1]=4 791 B7R0.10 CC[C@H](Br)C(=O)OC H11989 [0,2,0,0,0,0|1,0,0]=3 792 B7R0.10 CC[C@H](N)C(=O)OC 63264 [0,2,0,0,0,0|1,0,0]=3 793 B7R0.10 CC[C@H](N)C(=O)OC F11947 [0,2,0,0,0,0|1,0,0]=3 794 B7R0.10 CC[C@H](N)C(=O)OC H10859 [0,2,0,0,0,0|1,0,0]=3 795 B7R0.10 CC[C@H](O)C(=O)OC D94650 [0,2,0,0,0,0|1,0,0]=3 796 B7R0.10 CN[C@@H](C)C(=O)OC D84599 [0,2,0,0,0,0|0,0,0]=2 797 B7R0.10 CN[C@@H](C)C(=O)OC FD21060 [0,2,0,0,0,0|0,0,0]=2 798 B7R0.10 COC(=O)C(=O)CBr O11905 [0,2,0,0,0,0|1,0,1]=4 799 B7R0.10 COC(=O)[C@@H](Br)CBr AB2902 [0,2,0,0,0,0|1,0,0]=3 800 B7R0.10 COC(=O)[C@@H](Br)CO D84458 [0,2,0,0,0,0|1,0,0]=3 801 B7R0.10 COC(=O)[C@@H](C)CBr D70325 [0,2,0,0,0,0|0,0,0]=2 802 B7R0.10 COC(=O)[C@@H](C)CN E72583 [0,2,0,0,0,0|0,0,0]=2 803 B7R0.10 COC(=O)[C@@H](C)CO F12962 [0,2,0,0,0,0|0,0,0]=2 804 B7R0.10 COC(=O)[C@@H](C)CO TD8064 [0,2,0,0,0,0|0,0,0]=2 805 B7R0.10 COC(=O)[C@@H](F)CO 36756 [0,2,0,0,0,0|1,0,0]=3 806 B7R0.10 COC(=O)[C@@H](N)CCl FD3091 [0,2,0,0,0,0|1,0,0]=3 807 B7R0.10 COC(=O)[C@@H](N)CCl O11861 [0,2,0,0,0,0|1,0,0]=3 808 B7R0.10 COC(=O)[C@@H](N)CN D83300 [0,2,0,0,0,0|1,0,0]=3 809 B7R0.10 COC(=O)[C@@H](N)CO 20054 [0,2,0,0,0,0|1,0,0]=3 810 B7R0.10 COC(=O)[C@@H](N)CO 20056 [0,2,0,0,0,0|1,0,0]=3 811 B7R0.10 COC(=O)[C@@H](N)CO 39397 [0,2,0,0,0,0|1,0,0]=3 812 B7R0.10 COC(=O)[C@@H](N)CO AB7436 [0,2,0,0,0,0|1,0,0]=3 813 B7R0.10 COC(=O)[C@@H](N)CS 27842 [0,2,0,0,0,0|1,0,0]=3 814 B7R0.10 COC(=O)[C@@H](N)CS FD21234 [0,2,0,0,0,0|1,0,0]=3 815 B7R0.10 COC(=O)[C@@H](N)CS H10905 [0,2,0,0,0,0|1,0,0]=3 816 B7R0.10 COC(=O)[C@@H](O)CO 24991 [0,2,0,0,0,0|1,0,0]=3 817 B7R0.10 COC(=O)[C@H](C)OC AT18834 [0,2,0,0,0,0|0,0,0]=2 818 B7R0.10 CON(C)C(=O)CCl 84008 [0,2,0,0,0,0|2,0,0]=4 819 B7R0.10 C\C=C(/Br)C(=O)OC 69499 [0,2,0,0,0,0|1,0,1]=4 820 B7R0.10 NNC(=O)[C@@H](N)CO F10936 [0,2,0,0,0,0|2,0,0]=4 821 B7R0.13 C#CC(C)(C)C(=O)O 80217 [0,2,0,0,0,0|0,0,0]=2 822 B7R0.13 CC(C)(CCl)C(=O)O D84180 [0,2,0,0,0,0|0,0,0]=2 823 B7R0.13 CC(C)(CF)C(=O)O FD10572 [0,2,0,0,0,0|0,0,0]=2 824 B7R0.13 CC(C)(CN)C(=O)O 32394 [0,2,0,0,0,0|0,0,0]=2 825 B7R0.13 CC(C)(CN)C(N)=O 51122 [0,2,0,0,0,0|1,0,0]=3 826 B7R0.13 CC(C)(CO)C(=O)O AC7895 [0,2,0,0,0,0|0,0,0]=2 827 B7R0.13 CCC(C)(C)C(=O)Cl A10688 [0,2,0,0,0,0|1,0,0]=3 828 B7R0.13 CCC(C)(C)C(=O)O 28824 [0,2,0,0,0,0|0,0,0]=2 829 B7R0.13 CCC(F)(F)C(=O)O C90211 [0,2,0,0,0,0|1,0,0]=3 830 B7R0.13 CCS(=O)(=O)C(C)C D90526 [0,2,0,0,0,0|1,0,1]=4 831 B7R0.13 CC[C@](C)(N)C(=O)O 28050 [0,2,0,0,0,0|0,0,0]=2 832 B7R0.13 CC[C@](C)(N)C(=O)O F12358 [0,2,0,0,0,0|0,0,0]=2 833 B7R0.13 CC[C@](C)(O)C(=O)O W11991 [0,2,0,0,0,0|0,0,0]=2 834 B7R0.13 CNC(C)(C)C(=O)O T72178 [0,2,0,0,0,0|0,0,0]=2 835 B7R0.13 COC(C)(C)C(=O)O 28124 [0,2,0,0,0,0|0,0,0]=2 836 B7R0.13 C[C@](O)(CBr)C(=O)O 24569 [0,2,0,0,0,0|0,0,0]=2 837 B7R0.14 CC(C)(C)C(=O)CBr F16652 [0,2,0,0,0,0|1,0,0]=3 838 B7R0.14 CC(C)(C)C(=O)CCl 28194 [0,2,0,0,0,0|1,0,0]=3 839 B7R0.14 CC(C)(C)C(=O)CN 56071 [0,2,0,0,0,0|1,0,0]=3 840 B7R0.14 CC(C)(C)C(=O)NN D71073 [0,2,0,0,0,0|1,0,0]=3 841 B7R0.14 CC(C)(C)[C@@H](N)CO 31123 [0,2,0,0,0,0|1,0,1]=4 842 B7R0.14 CC(C)(C)[C@@H](N)CO F12551 [0,2,0,0,0,0|1,0,1]=4 843 B7R0.14 CCC(=O)C(C)(C)C 71049 [0,2,0,0,0,0|1,0,0]=3 844 B7R0.14 COC(=O)C(C)(C)Br D78112 [0,2,0,0,0,0|0,0,0]=2 845 B7R0.14 COC(=O)C(C)(C)F 28733 [0,2,0,0,0,0|0,0,0]=2 846 B7R0.14 COC(=O)C(C)(C)N 20964 [0,2,0,0,0,0|0,0,0]=2 847 B7R0.14 COC(=O)C(C)(C)N 33078 [0,2,0,0,0,0|0,0,0]=2 848 B7R0.14 COC(=O)C(C)(F)F Y13523 [0,2,0,0,0,0|1,0,0]=3 849 B7R0.14 COC(=O)C(F)(F)Br F16563 [0,2,0,0,0,0|2,0,0]=4 850 B7R0.14 COC(=O)C(F)(F)Cl F11158 [0,2,0,0,0,0|2,0,0]=4 851 B7R0.14 COC(=O)C(F)(F)F D78309 [0,2,0,0,0,0|2,0,0]=4 852 B7R0.15 CCC(CC)C(=O)[O-] RB3137 [0,2,0,0,0,0|0,0,1]=3 853 B7R0.15 CCC(CC)C(C)=O N12324 [0,2,0,0,0,0|1,0,0]=3 854 B7R0.15 CCN(CC)C(C)=O H11276 [0,2,0,0,0,0|2,0,0]=4 855 B7R0.15 CCN(CC)C(N)=O D89884 [0,2,0,0,0,0|2,0,0]=4 856 B7R0.15 CCN(N=O)C(C)C D80853 [0,2,0,0,0,0|2,0,0]=4 857 B7R0.15 CN[C@@H](CO)C(=O)O D97539 [0,2,0,0,0,0|0,0,0]=2 858 B7R0.15 O=C(O)C(CBr)CBr S10906 [0,2,0,0,0,0|0,0,0]=2 859 B7R0.17 CC(C)(C)C(C)(C)O AC6426 [0,2,0,0,0,0|1,0,1]=4 860 B7R0.17 CC(C)(C)S(N)(=O)=O 67463 [0,2,0,0,0,0|1,0,1]=4 861 B7R0.17 CC(C)(C)[Si](C)(C)O D89137 [0,2,0,0,0,0|1,1,0]=4 862 B7R0.17 CC(C)(O)C(C)(C)O D71083 [0,2,0,0,0,0|1,0,1]=4 863 B7R0.17 [H+]C(C)(C)C(C)(C)O AC8015 [0,2,0,0,0,0|1,0,1]=4 864 B5R1.2 BrC1COC1 CS1302 [1,0,0,1,0,0|1,0,1]=4 865 B5R1.2 C=C1CCC1 90960 [1,0,0,1,0,0|2,0,0]=4 866 B5R1.2 CC1CNC1 80306 [1,0,0,1,0,0|1,0,1]=4 867 B5R1.2 C[C@H]1CCN1 86769 [1,0,0,1,0,0|2,0,0]=4 868 B5R1.2 IC1COC1 66502 [1,0,0,1,0,0|1,0,1]=4 869 B5R1.2 NC1COC1 66129 [1,0,0,1,0,0|1,0,1]=4 870 B5R1.2 NC1COC1 CS1335 [1,0,0,1,0,0|1,0,1]=4 871 B5R1.2 O=C1CCC1 24502 [1,0,0,1,0,0|1,0,0]=3 872 B5R1.2 O=C1CCN1 52806 [1,0,0,1,0,0|1,0,0]=3 873 B5R1.2 O=C1CCO1 AT19319 [1,0,0,1,0,0|0,0,0]=2 874 B5R1.2 O=C1CNC1 51063 [1,0,0,1,0,0|2,0,0]=4 875 B5R1.2 O=C1COC1 66386 [1,0,0,1,0,0|2,0,0]=4 876 B5R1.2 O=C1CSC1 BL008272 [1,0,0,1,0,0|2,0,0]=4 877 B5R1.2 OC1CCC1 59166 [1,0,0,1,0,0|1,0,1]=4 878 B5R1.2 OC1COC1 66387 [1,0,0,1,0,0|1,0,1]=4 879 B5R1.3 BrCC1CC1 23011 [1,0,0,1,0,0|1,0,1]=4 880 B5R1.3 C#CC1CC1 F15427 [1,0,0,1,0,0|1,0,1]=4 881 B5R1.3 C=C[C@@H]1CO1 D90487 [1,0,0,1,0,0|2,0,0]=4 882 B5R1.3 CC[C@H]1CO1 A11382 [1,0,0,1,0,0|1,0,1]=4 883 B5R1.3 CNC1CC1 83251 [1,0,0,1,0,0|2,0,0]=4 884 B5R1.3 CNC1CC1 BL006056 [1,0,0,1,0,0|2,0,0]=4 885 B5R1.3 ClCC1CC1 58186 [1,0,0,1,0,0|1,0,1]=4 886 B5R1.3 NCC1CC1 F11902 [1,0,0,1,0,0|1,0,1]=4 887 B5R1.3 O=CC1CC1 82833 [1,0,0,1,0,0|0,0,0]=2 888 B5R1.3 OC[C@H]1CO1 23077 [1,0,0,1,0,0|1,0,1]=4 889 B5R1.3 OC[C@H]1CO1 A10767 [1,0,0,1,0,0|1,0,1]=4 890 B5R1.3 OC[C@H]1CO1 H11320 [1,0,0,1,0,0|1,0,1]=4 891 B5R1.5 CC1(C)CO1 75298 [1,0,0,1,0,0|0,0,1]=3 892 B7R1.2 CC1=CC(=O)CC1 H10654 [0,0,0,1,0,1|1,0,1]=4 893 B7R1.2 CC1COS(=O)O1 D91602 [0,0,0,1,0,1|1,0,0]=3 894 B7R1.2 C[C@@H]1CNC(=O)C1 P10078 [0,0,0,1,0,1|1,0,0]=3 895 B7R1.2 C[C@H]1CCC(=O)C1 F10505 [0,0,0,1,0,1|1,0,0]=3 896 B7R1.2 C[C@H]1CCC(=O)N1 D72848 [0,0,0,1,0,1|1,0,0]=3 897 B7R1.2 C[C@H]1CCC(=O)O1 P20539 [0,0,0,1,0,1|1,0,0]=3 898 B7R1.2 C[C@H]1COC(=O)O1 28658 [0,0,0,1,0,1|0,0,0]=2 899 B7R1.2 N[C@@H]1CNC(=O)C1 38799 [0,0,0,1,0,1|2,0,0]=4 900 B7R1.2 N[C@@H]1CNC(=O)C1 SC5061 [0,0,0,1,0,1|2,0,0]=4 901 B7R1.2 N[C@@H]1COC(=O)C1 FD1172 [0,0,0,1,0,1|1,0,0]=3 902 B7R1.2 O=C1COC(=O)C1 T72521 [0,0,0,1,0,1|1,0,1]=4 903 B7R1.2 O=C1C[C@H](O)CN1 26280 [0,0,0,1,0,1|2,0,0]=4 904 B7R1.2 O=C1C[C@H](O)CN1 62393 [0,0,0,1,0,1|2,0,0]=4 905 B7R1.2 O=C1C[C@H](O)CN1 62394 [0,0,0,1,0,1|2,0,0]=4 906 B7R1.2 O=C1C[C@H](O)CO1 H11711 [0,0,0,1,0,1|1,0,0]=3 907 B7R1.2 O=C1OC[C@H](Cl)O1 C13865 [0,0,0,1,0,1|1,0,0]=3 908 B7R1.2 O=C1OC[C@H](F)O1 FD2018 [0,0,0,1,0,1|1,0,0]=3 909 B7R1.12 O=C(O)C1CC1F CS2163 [0,0,0,1,0,1|1,0,0]=3 910 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F CS1221 [0,0,0,1,0,1|1,0,0]=3 911 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F CS1224 [0,0,0,1,0,1|1,0,0]=3 912 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F CS2019 [0,0,0,1,0,1|1,0,0]=3 913 B7R1.12 O=C(O)[C@H]1C[C@@H]1F CS1503 [0,0,0,1,0,1|1,0,0]=3 914 B7R1.20 O=C(O)CC1CC1 CL4520 [0,0,0,1,0,1|0,0,0]=2 915 B7R1.4 C=C1CCOC1=O FD18014 [0,1,0,1,0,0|0,0,2]=4 916 B7R1.4 CN1CCCC1=O D78116 [0,1,0,1,0,0|2,0,0]=4 917 B7R1.4 CN1CCOC1=O 70761 [0,1,0,1,0,0|1,0,0]=3 918 B7R1.4 C[C@@H]1OCCC1=O O10840 [0,1,0,1,0,0|1,0,0]=3 919 B7R1.4 C[C@@H]1SCCC1=O AC7518 [0,1,0,1,0,0|1,0,0]=3 920 B7R1.4 C[C@H]1CCCC1=O 29606 [0,1,0,1,0,0|1,0,0]=3 921 B7R1.4 C[C@H]1CCOC1=O D70164 [0,1,0,1,0,0|0,0,0]=2 922 B7R1.4 N[C@H]1CCNC1=O 51275 [0,1,0,1,0,0|2,0,0]=4 923 B7R1.4 N[C@H]1CCNC1=O F31053 [0,1,0,1,0,0|2,0,0]=4 924 B7R1.4 N[C@H]1CCOC1=O 28853 [0,1,0,1,0,0|1,0,0]=3 925 B7R1.4 N[C@H]1CCOC1=O F14759 [0,1,0,1,0,0|1,0,0]=3 926 B7R1.4 N[C@H]1CCOC1=O FD1139 [0,1,0,1,0,0|1,0,0]=3 927 B7R1.4 N[C@H]1CCOC1=O FD1142 [0,1,0,1,0,0|1,0,0]=3 928 B7R1.4 N[C@H]1CCOC1=O W12226 [0,1,0,1,0,0|1,0,0]=3 929 B7R1.4 N[C@H]1CCSC1=O F17227 [0,1,0,1,0,0|1,1,0]=4 930 B7R1.4 N[C@H]1CONC1=O 34883 [0,1,0,1,0,0|1,0,0]=3 931 B7R1.4 N[C@H]1CONC1=O 50854 [0,1,0,1,0,0|1,0,0]=3 932 B7R1.4 O=C1CCC[C@@H]1Cl F10995 [0,1,0,1,0,0|2,0,0]=4 933 B7R1.4 O=C1NCC[C@@H]1O 25307 [0,1,0,1,0,0|2,0,0]=4 934 B7R1.4 O=C1NCC[C@@H]1O 27245 [0,1,0,1,0,0|2,0,0]=4 935 B7R1.4 O=C1NCC[C@@H]1O 68731 [0,1,0,1,0,0|2,0,0]=4 936 B7R1.4 O=C1OCC[C@@H]1Br H10671 [0,1,0,1,0,0|1,0,0]=3 937 B7R1.4 O=C1OCC[C@@H]1O A12215 [0,1,0,1,0,0|1,0,0]=3 938 B7R1.4 O=C1OCC[C@@H]1O T72635 [0,1,0,1,0,0|1,0,0]=3 939 B7R1.18 CC(=O)C1CCC1 P15299 [0,1,0,1,0,0|1,0,0]=3 940 B7R1.18 C[C@H](O)C1CCC1 24983 [0,1,0,1,0,0|1,0,1]=4 941 B7R1.18 C[C@H](O)C1CCC1 P18048 [0,1,0,1,0,0|1,0,1]=4 942 B7R1.18 N=C(N)C1CCC1 29597 [0,1,0,1,0,0|2,0,0]=4 943 B7R1.18 NC(=O)C1CNC1 27669 [0,1,0,1,0,0|1,0,0]=3 944 B7R1.18 NC(=O)C1CNC1 37074 [0,1,0,1,0,0|1,0,0]=3 945 B7R1.18 O=C(Cl)C1CCC1 D87747 [0,1,0,1,0,0|1,0,0]=3 946 B7R1.18 O=C(O)C1CCC1 59526 [0,1,0,1,0,0|0,0,0]=2 947 B7R1.18 O=C(O)C1CNC1 56245 [0,1,0,1,0,0|0,0,0]=2 948 B7R1.18 O=C(O)C1CNC1 67857 [0,1,0,1,0,0|0,0,0]=2 949 B7R1.18 O=C(O)[C@@H]1CCN1 20950 [0,1,0,1,0,0|0,0,0]=2 950 B7R1.18 O=C(O)[C@@H]1CCN1 20951 [0,1,0,1,0,0|0,0,0]=2 951 B7R1.18 O=C(O)[C@@H]1CCN1 24715 [0,1,0,1,0,0|0,0,0]=2 952 B7R1.18 O=C(O)[C@@H]1CCN1 57406 [0,1,0,1,0,0|0,0,0]=2 953 B7R1.18 O=C(O)[C@@H]1CCN1 66104 [0,1,0,1,0,0|0,0,0]=2 954 B7R1.18 OB(O)C1CCC1 35984 [0,1,0,1,0,0|1,0,1]=4 955 B7R1.19 CC1(C(=O)Cl)CC1 P11176 [0,1,0,1,0,0|1,0,0]=3 956 B7R1.19 CC1(C(=O)O)CC1 37829 [0,1,0,1,0,0|0,0,0]=2 957 B7R1.19 CC1(C(N)=O)CC1 F52103 [0,1,0,1,0,0|1,0,0]=3 958 B7R1.19 NC1(C(=O)O)CC1 50766 [0,1,0,1,0,0|0,0,0]=2 959 B7R1.19 NC1(C(=O)O)CC1 83039 [0,1,0,1,0,0|0,0,0]=2 960 B7R1.19 O=C(O)C1(Br)CC1 Y10428 [0,1,0,1,0,0|0,0,0]=2 961 B7R1.19 O=C(O)C1(F)CC1 CS1878 [0,1,0,1,0,0|0,0,0]=2 962 B7R1.19 O=C(O)C1(O)CC1 90643 [0,1,0,1,0,0|0,0,0]=2 963 B7R1.22 CC[C@H](O)C1CC1 P15300 [0,1,0,1,0,0|1,0,1]=4 964 B7R1.22 COC(=O)C1CC1 D78080 [0,1,0,1,0,0|0,0,0]=2 965 B7R1.22 COC(=O)[C@@H]1CN1 63227 [0,1,0,1,0,0|1,0,0]=3 966 B7R1.22 COC(=O)[C@@H]1CO1 A11057 [0,1,0,1,0,0|1,0,0]=3 967 B7R1.22 COC(=O)[C@@H]1CO1 AC2359 [0,1,0,1,0,0|1,0,0]=3 968 B7R1.22 COC(=O)[C@@H]1CO1 H11420 [0,1,0,1,0,0|1,0,0]=3 969 B7R1.22 NNC(=O)C1CC1 37331 [0,1,0,1,0,0|1,0,0]=3 970 B7R1.22 N\C(=N/O)C1CC1 31323 [0,1,0,1,0,0|1,0,0]=3 971 B7R1.22 O=C(CBr)C1CC1 28934 [0,1,0,1,0,0|1,0,0]=3 972 B7R1.26 NS(=O)(=O)C1CC1 34254 [0,1,0,1,0,0|1,0,1]=4 973 B7R1.26 O=S(=O)(Cl)C1CC1 AR3422 [0,1,0,1,0,0|1,0,1]=4 974 B7R0.6 C=C(C)CCC(=O)O 80208 [0,0,0,0,0,2|0,0,2]=4 975 B7R0.6 CC(=O)CCC(=O)O D70802 [0,0,0,0,0,2|1,0,1]=4 976 B7R0.6 CC(=O)CCN(C)C D82201 [0,0,0,0,0,2|2,0,0]=4 977 B7R0.6 CC(=O)NCC(=O)O AC8343 [0,0,0,0,0,2|1,0,1]=4 978 B7R0.6 CC(=O)OCC(=O)O D81772 [0,0,0,0,0,2|1,0,1]=4 979 B7R0.6 CC(=O)SCC(=O)O H12044 [0,0,0,0,0,2|1,0,1]=4 980 B7R0.6 CC(=O)\C=C\C(=O)O D82816 [0,0,0,0,0,2|1,0,1]=4 981 B7R0.6 CC(C)CCB(O)O D70604 [0,0,0,0,0,2|1,0,1]=4 982 B7R0.6 CC(C)CCC(=O)O 28835 [0,0,0,0,0,2|0,0,0]=2 983 B7R0.6 CC(C)CC[C@H](C)O D91520 [0,0,0,0,0,2|1,0,1]=4 984 B7R0.6 CC(C)COC(=S)[S-] D97186 [0,0,0,0,0,2|0,2,0]=4 985 B7R0.6 CC(C)\C=C\C(=O)O D91297 [0,0,0,0,0,2|0,0,0]=2 986 B7R0.6 CN(C)CCC(=O)O 30383 [0,0,0,0,0,2|1,0,0]=3 987 B7R0.6 CN(C)CCC(=O)O 35949 [0,0,0,0,0,2|1,0,0]=3 988 B7R0.6 C[S+](C)CCC(=O)O 74954 [0,0,0,0,0,2|1,0,0]=3