0 B4R0.1 C#CC(N)=O P39827 [0,0,0,0,0,0|1,0,2]=3 1 B4R0.1 C#C[C@@H](C)O B62970 [0,0,0,0,0,0|0,0,4]=4 2 B4R0.1 C#C[C@H](C)N B32316 [0,0,0,0,0,0|1,0,3]=4 3 B4R0.1 C#C[C@H](C)O B40212 [0,0,0,0,0,0|0,0,4]=4 4 B4R0.1 C=C(Br)CO B39863 [0,0,0,0,0,0|2,0,1]=3 5 B4R0.1 C=C(I)CO I9998 [0,0,0,0,0,0|2,0,1]=3 6 B4R0.1 C=NN(C)C D66909 [0,0,0,0,0,0|3,0,1]=4 7 B4R0.1 CC(=N)NN A38897 [0,0,0,0,0,0|3,0,0]=3 8 B4R0.1 CC(=O)CN A38843 [0,0,0,0,0,0|1,0,0]=1 9 B4R0.1 CC(=O)CO H60801 [0,0,0,0,0,0|1,0,0]=1 10 B4R0.1 CC(=O)NN A64932 [0,0,0,0,0,0|2,0,0]=2 11 B4R0.1 CC(C)=CBr B2881 [0,0,0,0,0,0|2,0,1]=3 12 B4R0.1 CC(C)NN P67395 [0,0,0,0,0,0|3,0,1]=4 13 B4R0.1 CC(C)NO P39934 [0,0,0,0,0,0|3,0,1]=4 14 B4R0.1 CC(C)ON P39935 [0,0,0,0,0,0|3,0,1]=4 15 B4R0.1 CC(N)=NO H37897 [0,0,0,0,0,0|3,0,0]=3 16 B4R0.1 CCB(O)O E3108 [0,0,0,0,0,0|2,0,1]=3 17 B4R0.1 CCC(=N)N P39882 [0,0,0,0,0,0|2,0,0]=2 18 B4R0.1 CCC(=N)N P39927 [0,0,0,0,0,0|2,0,0]=2 19 B4R0.1 CCC(N)=O P68920 [0,0,0,0,0,0|1,0,0]=1 20 B4R0.1 CC[C@H](C)N B62608 [0,0,0,0,0,0|1,0,1]=2 21 B4R0.1 CC[S@](=O)[O-] S39781 [0,0,0,0,0,0|2,0,0]=2 22 B4R0.1 CNC(=N)N M38407 [0,0,0,0,0,0|3,0,0]=3 23 B4R0.1 CNN(C)C T66359 [0,0,0,0,0,0|3,0,0]=3 24 B4R0.1 COC(=N)N M69240 [0,0,0,0,0,0|3,0,0]=3 25 B4R0.1 CSC(=N)N M60715 [0,0,0,0,0,0|3,0,0]=3 26 B4R0.1 C[C@@H](Cl)CO C39879 [0,0,0,0,0,0|2,0,1]=3 27 B4R0.1 C[C@@H](N)CN D39937 [0,0,0,0,0,0|2,0,1]=3 28 B4R0.1 C[C@@H](N)CO A13415 [0,0,0,0,0,0|2,0,1]=3 29 B4R0.1 C[C@@H](O)CCl C67728 [0,0,0,0,0,0|1,0,2]=3 30 B4R0.1 C[C@@H](O)CN A67482 [0,0,0,0,0,0|1,0,2]=3 31 B4R0.1 C[C@H](Br)CN B39885 [0,0,0,0,0,0|2,0,1]=3 32 B4R0.1 C[C@H](Cl)CO C39880 [0,0,0,0,0,0|2,0,1]=3 33 B4R0.1 C[C@H](N)CF F62811 [0,0,0,0,0,0|2,0,1]=3 34 B4R0.1 C[C@H](N)CN P39936 [0,0,0,0,0,0|2,0,1]=3 35 B4R0.1 C[C@H](N)CO A13416 [0,0,0,0,0,0|2,0,1]=3 36 B4R0.1 C[C@H](N)CO A69136 [0,0,0,0,0,0|2,0,1]=3 37 B4R0.1 C[C@H](O)CN A69178 [0,0,0,0,0,0|1,0,2]=3 38 B4R0.1 C[C@H](O)CO P60705 [0,0,0,0,0,0|1,0,2]=3 39 B4R0.1 N=C(N)CCl C39776 [0,0,0,0,0,0|3,0,0]=3 40 B4R0.1 N=C(N)CO H39795 [0,0,0,0,0,0|3,0,0]=3 41 B4R0.1 NC(=O)CBr B39771 [0,0,0,0,0,0|2,0,0]=2 42 B4R0.1 NC(=O)CI K60849 [0,0,0,0,0,0|2,0,0]=2 43 B4R0.1 NC(=O)CO H68919 [0,0,0,0,0,0|2,0,0]=2 44 B4R0.1 NC(=S)CF F6787 [0,0,0,0,0,0|2,1,0]=3 45 B4R0.1 NCC(N)=O G69255 [0,0,0,0,0,0|2,0,0]=2 46 B4R0.1 NNC(N)=O S69135 [0,0,0,0,0,0|3,0,0]=3 47 B4R0.1 NNC(N)=S T60590 [0,0,0,0,0,0|3,1,0]=4 48 B4R0.1 ON=C(Br)Br D2176 [0,0,0,0,0,0|4,0,0]=4 49 B3R0.1 C#CCN P39910 [1,0,0,0,0,0|1,0,2]=4 50 B3R0.1 CCCN P62456 [1,0,0,0,0,0|1,0,1]=3 51 B3R0.1 CCNC M39932 [1,0,0,0,0,0|1,0,0]=2 52 B3R0.1 CCON E60797 [1,0,0,0,0,0|2,0,0]=3 53 B3R0.1 FCCI F39767 [1,0,0,0,0,0|2,0,1]=4 54 B3R0.1 N#CCI K39764 [1,0,0,0,0,0|2,0,1]=4 55 B3R0.1 N#CCN A68631 [1,0,0,0,0,0|2,0,1]=4 56 B3R0.1 NCCBr B68074 [1,0,0,0,0,0|2,0,1]=4 57 B3R0.1 NCCCl C68611 [1,0,0,0,0,0|2,0,1]=4 58 B3R0.1 NCCF F39796 [1,0,0,0,0,0|2,0,1]=4 59 B3R0.2 C=C(C)[Mg+] K5651 [1,0,0,0,0,0|1,0,1]=3 60 B3R0.2 CC(=O)O F69263 [1,0,0,0,0,0|1,0,0]=2 61 B3R0.2 CC(=O)[O-] C69398 [1,0,0,0,0,0|1,0,0]=2 62 B3R0.2 CC(=O)[O-] M67642 [1,0,0,0,0,0|1,0,0]=2 63 B3R0.2 CC(=O)[O-] N62590 [1,0,0,0,0,0|1,0,0]=2 64 B3R0.2 CC(=O)[O-] P67455 [1,0,0,0,0,0|1,0,0]=2 65 B3R0.2 CC(=O)[O-] R62611 [1,0,0,0,0,0|1,0,0]=2 66 B3R0.2 CC(=O)[O-] S62515 [1,0,0,0,0,0|1,0,0]=2 67 B3R0.2 CC(C)N P39142 [1,0,0,0,0,0|1,0,1]=3 68 B3R0.2 C[S+](C)C T68118 [1,0,0,0,0,0|2,0,0]=3 69 B3R0.2 C[S@](=O)[O-] S60840 [1,0,0,0,0,0|2,0,0]=3 70 B3R0.2 N=C(N)Cl C39757 [1,0,0,0,0,0|3,0,0]=4 71 B3R0.2 NC(=S)S A39756 [1,0,0,0,0,0|2,1,0]=4 72 B3R0.2 O=C([O-])[O-] S60755 [1,0,0,0,0,0|2,0,0]=3 73 B5R0.1 C#CCC(=O)O B38084 [0,1,0,0,0,0|1,0,1]=3 74 B5R0.1 C=C(C)CON M40345 [0,1,0,0,0,0|2,0,0]=3 75 B5R0.1 C=C(C)OCC E5573 [0,1,0,0,0,0|1,0,0]=2 76 B5R0.1 C=CC[C@H](C)O P62507 [0,1,0,0,0,0|0,0,3]=4 77 B5R0.1 CC#CC(=O)O B67945 [0,1,0,0,0,0|1,0,1]=3 78 B5R0.1 CC#C[C@H](C)O B1790 [0,1,0,0,0,0|0,0,3]=4 79 B5R0.1 CC(=O)CC#N X40158 [0,1,0,0,0,0|0,0,1]=2 80 B5R0.1 CC(=O)CCCl C69539 [0,1,0,0,0,0|0,0,0]=1 81 B5R0.1 CC(C)CNN B40316 [0,1,0,0,0,0|2,0,1]=4 82 B5R0.1 CCCB(O)O P5056 [0,1,0,0,0,0|2,0,1]=4 83 B5R0.1 CCC[C@@H](C)N P16023 [0,1,0,0,0,0|1,0,1]=3 84 B5R0.1 CCC[C@H](C)N P22363 [0,1,0,0,0,0|1,0,1]=3 85 B5R0.1 CCOC(=N)N E36845 [0,1,0,0,0,0|2,0,0]=3 86 B5R0.1 CCOC(=S)[S-] P69346 [0,1,0,0,0,0|1,1,0]=3 87 B5R0.1 CCOC(C)=N E68065 [0,1,0,0,0,0|1,0,0]=2 88 B5R0.1 CN(C)CC=O D39943 [0,1,0,0,0,0|2,0,1]=4 89 B5R0.1 CN(C)CCBr B39953 [0,1,0,0,0,0|2,0,0]=3 90 B5R0.1 CNCC(=O)O M68590 [0,1,0,0,0,0|1,0,0]=2 91 B5R0.1 CNCC(N)=O M68358 [0,1,0,0,0,0|1,0,0]=2 92 B5R0.1 COCC(=N)N M39928 [0,1,0,0,0,0|2,0,0]=3 93 B5R0.1 COCC(=O)O M69331 [0,1,0,0,0,0|1,0,0]=2 94 B5R0.1 COC[C@@H](C)N M40311 [0,1,0,0,0,0|1,0,1]=3 95 B5R0.1 COC[C@@H](C)O M39959 [0,1,0,0,0,0|0,0,2]=3 96 B5R0.1 COC[C@H](C)O M61064 [0,1,0,0,0,0|0,0,2]=3 97 B5R0.1 C[C@@H](N)CCO A10772 [0,1,0,0,0,0|1,0,1]=3 98 B5R0.1 C[C@H](N)CCO A10771 [0,1,0,0,0,0|1,0,1]=3 99 B5R0.1 C[C@H](N)CCO A39964 [0,1,0,0,0,0|1,0,1]=3 100 B5R0.1 C[C@H](O)CCO B68917 [0,1,0,0,0,0|0,0,2]=3 101 B5R0.1 C\C(N)=C\C#N A60547 [0,1,0,0,0,0|1,0,2]=4 102 B5R0.1 N#CCC(N)=O C60562 [0,1,0,0,0,0|1,0,1]=3 103 B5R0.1 NCCC(N)=O A67869 [0,1,0,0,0,0|1,0,0]=2 104 B5R0.1 NCC[P@H](=O)O A39788 [0,1,0,0,0,0|2,0,0]=3 105 B5R0.1 NOCC(=O)O C40302 [0,1,0,0,0,0|2,0,0]=3 106 B5R0.1 O=C(O)\C=C\Br B9431 [0,1,0,0,0,0|1,0,2]=4 107 B5R0.1 O=[N+]([O-])CCO N39779 [0,1,0,0,0,0|2,0,0]=3 108 B5R0.1 OCCC(F)F D60407 [0,1,0,0,0,0|2,0,1]=4 109 B5R0.3 C#CC(=O)OC M40108 [0,1,0,0,0,0|0,0,2]=3 110 B5R0.3 C=C(CBr)CBr B36829 [0,1,0,0,0,0|2,0,0]=3 111 B5R0.3 C=C(CCl)CCl C10867 [0,1,0,0,0,0|2,0,0]=3 112 B5R0.3 C=C(CO)CO M5145 [0,1,0,0,0,0|2,0,0]=3 113 B5R0.3 C=CC(=O)NC M37664 [0,1,0,0,0,0|0,0,2]=3 114 B5R0.3 CC(CBr)CBr D40238 [0,1,0,0,0,0|2,0,1]=4 115 B5R0.3 CC(CO)CO M60880 [0,1,0,0,0,0|1,0,2]=4 116 B5R0.3 CCC(=N)NO H39883 [0,1,0,0,0,0|1,0,1]=3 117 B5R0.3 CCC(=O)CN A32390 [0,1,0,0,0,0|0,0,0]=1 118 B5R0.3 CCC(=O)CO H36713 [0,1,0,0,0,0|0,0,0]=1 119 B5R0.3 CCC(N)CC P40440 [0,1,0,0,0,0|1,0,1]=3 120 B5R0.3 CC[C@@H](N)CO A39144 [0,1,0,0,0,0|1,0,1]=3 121 B5R0.3 CC[C@@H](O)CO B39955 [0,1,0,0,0,0|0,0,2]=3 122 B5R0.3 CC[C@H](N)CO A39145 [0,1,0,0,0,0|1,0,1]=3 123 B5R0.3 CC[C@H](O)CO B39956 [0,1,0,0,0,0|0,0,2]=3 124 B5R0.3 CNC(=O)CBr B60913 [0,1,0,0,0,0|1,0,0]=2 125 B5R0.3 CNC(=O)CCl C67921 [0,1,0,0,0,0|1,0,0]=2 126 B5R0.3 CNC(=S)NN M68621 [0,1,0,0,0,0|2,1,0]=4 127 B5R0.3 COC(=O)CN M69126 [0,1,0,0,0,0|1,0,0]=2 128 B5R0.3 COC(=O)CO M67586 [0,1,0,0,0,0|1,0,0]=2 129 B5R0.3 CO[C@@H](C)CN M40313 [0,1,0,0,0,0|1,0,2]=4 130 B5R0.3 CO[C@@H](C)CO M68380 [0,1,0,0,0,0|1,0,2]=4 131 B5R0.3 CO[C@H](C)CN M40312 [0,1,0,0,0,0|1,0,2]=4 132 B5R0.3 CO[C@H](C)CO M68381 [0,1,0,0,0,0|1,0,2]=4 133 B5R0.3 CSC(=N)NN M5959 [0,1,0,0,0,0|3,0,0]=4 134 B5R0.3 NCC(O)CN D38498 [0,1,0,0,0,0|1,0,2]=4 135 B5R0.3 NC[C@@H](O)CCl A39888 [0,1,0,0,0,0|1,0,2]=4 136 B5R0.3 NC[C@@H](O)CO A67523 [0,1,0,0,0,0|1,0,2]=4 137 B5R0.3 NC[C@H](Br)CBr D9273 [0,1,0,0,0,0|2,0,1]=4 138 B5R0.3 NC[C@H](O)CCl A36622 [0,1,0,0,0,0|1,0,2]=4 139 B5R0.3 NC[C@H](O)CCl A39887 [0,1,0,0,0,0|1,0,2]=4 140 B5R0.3 NC[C@H](O)CF A28629 [0,1,0,0,0,0|1,0,2]=4 141 B5R0.3 NC[C@H](O)CO A38562 [0,1,0,0,0,0|1,0,2]=4 142 B5R0.3 NC[C@H](O)CO A67451 [0,1,0,0,0,0|1,0,2]=4 143 B5R0.3 NNC(=O)CO H32091 [0,1,0,0,0,0|2,0,0]=3 144 B5R0.3 O=C(CCl)CCl D4849 [0,1,0,0,0,0|1,0,0]=2 145 B5R0.3 O=C[C@H](O)CO D39873 [0,1,0,0,0,0|2,0,1]=4 146 B5R0.3 OC[C@@H](O)CCl C69122 [0,1,0,0,0,0|1,0,2]=4 147 B5R0.3 OC[C@@H](O)CF F60905 [0,1,0,0,0,0|1,0,2]=4 148 B5R0.3 OC[C@H](O)CCl C68371 [0,1,0,0,0,0|1,0,2]=4 149 B5R0.3 OC[C@H](O)CF F60904 [0,1,0,0,0,0|1,0,2]=4 150 B5R0.4 CC(C)(C)CN D41344 [0,1,0,0,0,0|2,0,1]=4 151 B5R0.4 CC(C)(C)C[Mg+] D31702 [0,1,0,0,0,0|2,0,1]=4 152 B5R0.4 CC(C)(F)CO F64897 [0,1,0,0,0,0|2,0,1]=4 153 B5R0.4 CC(C)(N)CN M25502 [0,1,0,0,0,0|2,0,1]=4 154 B5R0.4 CC(C)(N)CO A68632 [0,1,0,0,0,0|2,0,1]=4 155 B5R0.4 CC(C)(O)CCl C40272 [0,1,0,0,0,0|1,0,2]=4 156 B5R0.4 CC(C)(O)CN A10987 [0,1,0,0,0,0|1,0,2]=4 157 B5R0.4 CC(C)(O)CO M37968 [0,1,0,0,0,0|1,0,2]=4 158 B5R0.4 CC(C)(S)CN A40315 [0,1,0,0,0,0|1,1,1]=4 159 B5R0.4 CC(F)(F)CN D38838 [0,1,0,0,0,0|2,0,1]=4 160 B5R0.4 CCS(N)(=O)=O E39787 [0,1,0,0,0,0|2,0,0]=3 161 B5R0.4 CC[B-](F)(F)F P39760 [0,1,0,0,0,0|3,0,0]=4 162 B5R0.4 CNS(C)(=O)=O M39134 [0,1,0,0,0,0|2,0,0]=3 163 B5R0.4 COS(C)(=O)=O M67643 [0,1,0,0,0,0|2,0,0]=3 164 B5R0.4 C[Si](C)(C)CI K39963 [0,1,0,0,0,0|2,1,0]=4 165 B5R0.5 C=C(F)C(=O)O F39831 [0,1,0,0,0,0|1,0,2]=4 166 B5R0.5 CC(=O)C(=O)[O-] C43424 [0,1,0,0,0,0|1,0,1]=3 167 B5R0.5 CC(C)B(O)O P39893 [0,1,0,0,0,0|2,0,1]=4 168 B5R0.5 CC(C)C(=N)N B40303 [0,1,0,0,0,0|2,0,0]=3 169 B5R0.5 CC(C)C(N)=O I4848 [0,1,0,0,0,0|1,0,0]=2 170 B5R0.5 CC(C)C(N)=S M3101 [0,1,0,0,0,0|1,1,0]=3 171 B5R0.5 CC(C)[S@](=O)[O-] S66891 [0,1,0,0,0,0|2,0,0]=3 172 B5R0.5 CC(O)C(=O)[O-] C60888 [0,1,0,0,0,0|1,0,0]=2 173 B5R0.5 CN(C)C(=S)Cl D8332 [0,1,0,0,0,0|2,1,0]=4 174 B5R0.5 CN(N)C(N)=O M1991 [0,1,0,0,0,0|2,0,0]=3 175 B5R0.5 CN(N)C(N)=S M39785 [0,1,0,0,0,0|2,1,0]=4 176 B5R0.5 C[C@@H](Cl)C(=O)O C60901 [0,1,0,0,0,0|1,0,0]=2 177 B5R0.5 C[C@@H](N)C(N)=O A69602 [0,1,0,0,0,0|1,0,0]=2 178 B5R0.5 C[C@@H](O)C(N)=O H68918 [0,1,0,0,0,0|1,0,0]=2 179 B5R0.5 C[C@@H](O)[C@@H](C)O B39957 [0,1,0,0,0,0|0,0,2]=3 180 B5R0.5 C[C@H](N)C(=O)O A39925 [0,1,0,0,0,0|1,0,0]=2 181 B5R0.5 C[C@H](N)C(=O)O A60902 [0,1,0,0,0,0|1,0,0]=2 182 B5R0.5 C[C@H](O)[C@H](C)O B39958 [0,1,0,0,0,0|0,0,2]=3 183 B5R0.5 NC(=S)C(F)F D6794 [0,1,0,0,0,0|2,1,0]=4 184 B5R0.5 O=C(O)C(=O)O A69569 [0,1,0,0,0,0|2,0,1]=4 185 B5R0.5 O=C(O)C(=O)O E39942 [0,1,0,0,0,0|2,0,1]=4 186 B5R1.2 BrC1CCC1 B23687 [0,0,0,1,0,0|1,0,1]=3 187 B5R1.2 BrC1CNC1 B13326 [0,0,0,1,0,0|2,0,1]=4 188 B5R1.2 BrC1COC1 B5688 [0,0,0,1,0,0|2,0,1]=4 189 B5R1.2 CC1CNC1 M1321 [0,0,0,1,0,0|2,0,1]=4 190 B5R1.2 C[C@H]1CCN1 M29512 [0,0,0,1,0,0|1,0,1]=3 191 B5R1.2 ClC1CNC1 C1323 [0,0,0,1,0,0|2,0,1]=4 192 B5R1.2 ClC1COC1 C8470 [0,0,0,1,0,0|2,0,1]=4 193 B5R1.2 FC1CNC1 F5255 [0,0,0,1,0,0|2,0,1]=4 194 B5R1.2 IC1CCC1 I23424 [0,0,0,1,0,0|1,0,1]=3 195 B5R1.2 IC1CNC1 I13327 [0,0,0,1,0,0|2,0,1]=4 196 B5R1.2 IC1COC1 I5689 [0,0,0,1,0,0|2,0,1]=4 197 B5R1.2 NC1CCC1 C60561 [0,0,0,1,0,0|1,0,1]=3 198 B5R1.2 NC1CNC1 A5482 [0,0,0,1,0,0|2,0,1]=4 199 B5R1.2 NC1COC1 O5613 [0,0,0,1,0,0|2,0,1]=4 200 B5R1.2 NC1CSC1 T6025 [0,0,0,1,0,0|2,0,1]=4 201 B5R1.2 O=C1CCC1 C8674 [0,0,0,1,0,0|0,0,0]=1 202 B5R1.2 O=C1CNC1 A1318 [0,0,0,1,0,0|1,0,0]=2 203 B5R1.2 O=C1COC1 O4015 [0,0,0,1,0,0|1,0,0]=2 204 B5R1.2 O=C1CSC1 T6026 [0,0,0,1,0,0|1,0,0]=2 205 B5R1.2 OC1CNC1 H2864 [0,0,0,1,0,0|1,0,2]=4 206 B5R1.2 OC1COC1 O5686 [0,0,0,1,0,0|1,0,2]=4 207 B5R1.2 SC1CNC1 A11453 [0,0,0,1,0,0|1,1,1]=4 208 B5R1.2 SC1COC1 O8471 [0,0,0,1,0,0|1,1,1]=4 209 B5R1.2 [Mg+]C1CCC1 P5028 [0,0,0,1,0,0|1,0,1]=3 210 B5R1.3 BrCC1CC1 C2498 [0,0,0,1,0,0|2,0,1]=4 211 B5R1.3 CNC1CC1 M1319 [0,0,0,1,0,0|2,0,1]=4 212 B5R1.3 CNC1CC1 M14718 [0,0,0,1,0,0|2,0,1]=4 213 B5R1.3 ClC[C@@H]1CO1 E10841 [0,0,0,1,0,0|1,0,2]=4 214 B5R1.3 ClC[C@H]1CO1 E10840 [0,0,0,1,0,0|1,0,2]=4 215 B5R1.3 OC[C@@H]1CO1 X39872 [0,0,0,1,0,0|1,0,2]=4 216 B5R1.3 OC[C@H]1CO1 X60516 [0,0,0,1,0,0|1,0,2]=4 217 B5R1.4 C[C@@H]1C[C@H]1N M40340 [0,0,0,1,0,0|1,0,1]=3 218 B5R1.4 N[C@@H]1C[C@H]1F F32136 [0,0,0,1,0,0|2,0,1]=4 219 B5R1.5 CC1(Br)CC1 B29865 [0,0,0,1,0,0|1,0,1]=3 220 B5R1.5 CC1(N)CC1 M13330 [0,0,0,1,0,0|1,0,1]=3 221 B5R1.5 CC1(O)CC1 M22890 [0,0,0,1,0,0|0,0,2]=3 222 B2R0.1 CNN M39755 [2,0,0,0,0,0|2,0,0]=4 223 B2R0.1 CNO M67840 [2,0,0,0,0,0|1,0,1]=4 224 B2R0.1 CON H69345 [2,0,0,0,0,0|2,0,0]=4 225 B2R0.1 CSC C60754 [2,0,0,0,0,0|1,0,0]=3 226 B2R0.1 N=CN F67909 [2,0,0,0,0,0|2,0,0]=4 227 B4R0.2 BrCCCBr D69412 [1,1,0,0,0,0|1,0,1]=4 228 B4R0.2 C#CCCN B40327 [1,1,0,0,0,0|0,0,2]=4 229 B4R0.2 C#CCCO B26554 [1,1,0,0,0,0|0,0,2]=4 230 B4R0.2 C#CCNC M60803 [1,1,0,0,0,0|0,0,2]=4 231 B4R0.2 C=CCCN B21913 [1,1,0,0,0,0|0,0,1]=3 232 B4R0.2 C=CCCO B40252 [1,1,0,0,0,0|0,0,1]=3 233 B4R0.2 C=CCON A39923 [1,1,0,0,0,0|1,0,1]=4 234 B4R0.2 CC#CCO H64582 [1,1,0,0,0,0|0,0,2]=4 235 B4R0.2 CCCNN P39906 [1,1,0,0,0,0|1,0,1]=4 236 B4R0.2 CNCC#N M39141 [1,1,0,0,0,0|1,0,1]=4 237 B4R0.2 CNCCBr B38473 [1,1,0,0,0,0|1,0,0]=3 238 B4R0.2 CNCCCl C39886 [1,1,0,0,0,0|1,0,0]=3 239 B4R0.2 COCCBr B39138 [1,1,0,0,0,0|1,0,0]=3 240 B4R0.2 COCCI K39881 [1,1,0,0,0,0|1,0,0]=3 241 B4R0.2 CSCCN M62136 [1,1,0,0,0,0|1,0,0]=3 242 B4R0.2 ClCCCI C1367 [1,1,0,0,0,0|1,0,1]=4 243 B4R0.2 ICCCI D39865 [1,1,0,0,0,0|1,0,1]=4 244 B4R0.2 N#CCCN C64951 [1,1,0,0,0,0|1,0,1]=4 245 B4R0.2 N#CCCO H67414 [1,1,0,0,0,0|1,0,1]=4 246 B4R0.2 N#CCCS M39860 [1,1,0,0,0,0|1,0,1]=4 247 B4R0.2 NCCCCl C37835 [1,1,0,0,0,0|1,0,1]=4 248 B4R0.2 NCCCO A69322 [1,1,0,0,0,0|0,0,2]=4 249 B4R0.2 NOCCO A39786 [1,1,0,0,0,0|2,0,0]=4 250 B4R0.2 OCCCBr B39137 [1,1,0,0,0,0|0,0,2]=4 251 B4R0.2 OCCCO P69117 [1,1,0,0,0,0|0,0,2]=4 252 B4R0.3 CS(=O)(=O)[O-] S62601 [1,1,0,0,0,0|2,0,0]=4 253 B4R0.3 CS(C)(=O)=O M60798 [1,1,0,0,0,0|1,0,0]=3 254 B4R0.3 CS(N)(=O)=O M69310 [1,1,0,0,0,0|2,0,0]=4 255 B4R0.3 C[N+](C)(C)C T68346 [1,1,0,0,0,0|2,0,0]=4 256 B4R0.3 C[N+](C)(C)C T68617 [1,1,0,0,0,0|2,0,0]=4 257 B4R0.3 C[N+](C)(C)C T69133 [1,1,0,0,0,0|2,0,0]=4 258 B4R0.3 C[S+](C)(C)=O T39939 [1,1,0,0,0,0|1,0,0]=3 259 B4R0.3 C[S+](C)(C)=O T69142 [1,1,0,0,0,0|1,0,0]=3 260 B4R0.3 C[S@@](=O)([O-])=S S39758 [1,1,0,0,0,0|2,0,0]=4 261 B6R0.1 C#CCC(=O)OC M41116 [0,2,0,0,0,0|0,0,1]=3 262 B6R0.1 C#C\C(C)=C/CO M43300 [0,2,0,0,0,0|1,0,1]=4 263 B6R0.1 C=C(OCC)[Zn]Cl E4486 [0,2,0,0,0,0|1,0,1]=4 264 B6R0.1 CC#CC(=O)OC M62298 [0,2,0,0,0,0|0,0,1]=3 265 B6R0.1 CC=CC(=O)CC H41457 [0,2,0,0,0,0|0,0,0]=2 266 B6R0.1 CCC[C@@H](Cl)CC C63946 [0,2,0,0,0,0|1,0,1]=4 267 B6R0.1 CCC[C@H](N)CO A40443 [0,2,0,0,0,0|1,0,1]=4 268 B6R0.1 CCC[C@H](N)CO A66421 [0,2,0,0,0,0|1,0,1]=4 269 B6R0.1 CCOC(=O)C#N E15572 [0,2,0,0,0,0|0,0,1]=3 270 B6R0.1 CCOC(=O)CN G69291 [0,2,0,0,0,0|0,0,0]=2 271 B6R0.1 CCOC(=O)CO E37817 [0,2,0,0,0,0|0,0,0]=2 272 B6R0.1 CCOC(=O)NN E39139 [0,2,0,0,0,0|1,0,0]=3 273 B6R0.1 CCOC(=O)OC E40254 [0,2,0,0,0,0|0,0,0]=2 274 B6R0.1 CCO\C(C)=N\O E68624 [0,2,0,0,0,0|0,0,1]=3 275 B6R0.1 CNC(=O)CC#N C40181 [0,2,0,0,0,0|0,0,1]=3 276 B6R0.1 CNC(=O)CCN A40306 [0,2,0,0,0,0|0,0,0]=2 277 B6R0.1 CNC[C@H](O)CO M37886 [0,2,0,0,0,0|0,0,2]=4 278 B6R0.1 COC(=O)C#CBr M38132 [0,2,0,0,0,0|0,0,2]=4 279 B6R0.1 COC(=O)CC#N M68915 [0,2,0,0,0,0|0,0,1]=3 280 B6R0.1 COC(=O)CCBr M39155 [0,2,0,0,0,0|0,0,0]=2 281 B6R0.1 COC(=O)CCN M67902 [0,2,0,0,0,0|0,0,0]=2 282 B6R0.1 COC(=O)CCO M24551 [0,2,0,0,0,0|0,0,0]=2 283 B6R0.1 COC(=O)OCCl C62332 [0,2,0,0,0,0|1,0,0]=3 284 B6R0.1 COC(=O)\C=C/Br B3417 [0,2,0,0,0,0|0,0,2]=4 285 B6R0.1 COC(=O)\C=C/I I2748 [0,2,0,0,0,0|0,0,2]=4 286 B6R0.1 COC(=O)\C=C\I M40173 [0,2,0,0,0,0|0,0,2]=4 287 B6R0.1 COCC(=O)NN M39884 [0,2,0,0,0,0|1,0,0]=3 288 B6R0.1 CO[C@@H](C)CCO M68623 [0,2,0,0,0,0|0,0,2]=4 289 B6R0.2 CC(=O)C=C(C)N A41256 [0,2,0,0,0,0|0,0,1]=3 290 B6R0.2 CC(=O)NC(C)C P40402 [0,2,0,0,0,0|0,0,0]=2 291 B6R0.2 CC(=O)O[C@H](C)Br B40231 [0,2,0,0,0,0|0,0,0]=2 292 B6R0.2 CC(C)C[C@H](C)N M43511 [0,2,0,0,0,0|1,0,1]=4 293 B6R0.2 CC(C)NC(C)C D64760 [0,2,0,0,0,0|1,0,1]=4 294 B6R0.2 CN(C)CC(=O)Cl D40251 [0,2,0,0,0,0|1,0,0]=3 295 B6R0.2 CN(C)CC(N)=S D69472 [0,2,0,0,0,0|1,1,0]=4 296 B6R0.2 C[C@@H](N)CC(=O)O A37837 [0,2,0,0,0,0|1,0,0]=3 297 B6R0.2 C[C@@H](N)CC(=O)O A40348 [0,2,0,0,0,0|1,0,0]=3 298 B6R0.2 C[C@@H](O)CC(=O)[O-] S37350 [0,2,0,0,0,0|1,0,0]=3 299 B6R0.2 C[C@@H](O)C[C@@H](C)O P40432 [0,2,0,0,0,0|0,0,2]=4 300 B6R0.2 C[C@H](N)CC(=O)O A40265 [0,2,0,0,0,0|1,0,0]=3 301 B6R0.2 C[C@H](O)CC(=O)O H38871 [0,2,0,0,0,0|1,0,0]=3 302 B6R0.2 C[C@H](O)CC(=O)[O-] S40298 [0,2,0,0,0,0|1,0,0]=3 303 B6R0.2 C[C@H](O)C[C@H](C)O P40433 [0,2,0,0,0,0|0,0,2]=4 304 B6R0.2 N=C(N)CC(N)=O M69124 [0,2,0,0,0,0|1,0,1]=4 305 B6R0.3 C=C(Br)C(=O)OC M40168 [0,2,0,0,0,0|0,0,2]=4 306 B6R0.3 C=C(CBr)C(=O)O B40169 [0,2,0,0,0,0|1,0,1]=4 307 B6R0.3 C=C(F)C(=O)OC M40171 [0,2,0,0,0,0|0,0,2]=4 308 B6R0.3 C=C[C@H](C)C(=O)O M60559 [0,2,0,0,0,0|1,0,0]=3 309 B6R0.3 C=C[C@H](N)C(=O)O A40334 [0,2,0,0,0,0|1,0,1]=4 310 B6R0.3 CC(C)C(=O)NN I0020 [0,2,0,0,0,0|1,0,0]=3 311 B6R0.3 CC(C)[C@@H](N)CO V15808 [0,2,0,0,0,0|1,0,1]=4 312 B6R0.3 CC(C)[C@H](N)CO V40442 [0,2,0,0,0,0|1,0,1]=4 313 B6R0.3 CC(C)\C(N)=N\O H39948 [0,2,0,0,0,0|1,0,1]=4 314 B6R0.3 CCC(=O)C(=O)[O-] S40297 [0,2,0,0,0,0|0,0,1]=3 315 B6R0.3 CCC(=O)N(C)C D67412 [0,2,0,0,0,0|0,0,0]=2 316 B6R0.3 CCN(C)C(=O)Cl E40250 [0,2,0,0,0,0|1,0,0]=3 317 B6R0.3 CCN(C)C(C)=O E40404 [0,2,0,0,0,0|0,0,0]=2 318 B6R0.3 CC[C@@H](C)C(=O)O M40381 [0,2,0,0,0,0|0,0,1]=3 319 B6R0.3 CC[C@@H](N)C(N)=O A40305 [0,2,0,0,0,0|1,0,0]=3 320 B6R0.3 CC[C@H](C)B(O)O B39967 [0,2,0,0,0,0|0,0,2]=4 321 B6R0.3 CC[C@H](N)C(=O)O A40349 [0,2,0,0,0,0|1,0,0]=3 322 B6R0.3 CC[C@H](N)C(=O)O A68376 [0,2,0,0,0,0|1,0,0]=3 323 B6R0.3 CC[C@H](N)C(N)=O A64477 [0,2,0,0,0,0|1,0,0]=3 324 B6R0.3 CC[C@H](O)C(=O)O H23105 [0,2,0,0,0,0|1,0,0]=3 325 B6R0.3 CN(C)C(=O)CBr B40249 [0,2,0,0,0,0|1,0,0]=3 326 B6R0.3 CN(C)C(=O)CN A39947 [0,2,0,0,0,0|1,0,0]=3 327 B6R0.3 CN(C)C(=O)CN A40307 [0,2,0,0,0,0|1,0,0]=3 328 B6R0.3 CN(C)C(=O)CN A61441 [0,2,0,0,0,0|1,0,0]=3 329 B6R0.3 CN(C)C(=O)CO H40267 [0,2,0,0,0,0|1,0,0]=3 330 B6R0.3 CNC(=O)[C@H](C)N A40308 [0,2,0,0,0,0|0,0,0]=2 331 B6R0.3 CN[C@@H](C)C(=O)O M68914 [0,2,0,0,0,0|1,0,0]=3 332 B6R0.3 CN[C@H](C)C(=O)O M63076 [0,2,0,0,0,0|1,0,0]=3 333 B6R0.3 COC(=O)[C@@H](C)O M68913 [0,2,0,0,0,0|0,0,0]=2 334 B6R0.3 COC(=O)[C@H](C)Cl M68359 [0,2,0,0,0,0|0,0,0]=2 335 B6R0.3 COC(=O)[C@H](C)N A68085 [0,2,0,0,0,0|0,0,0]=2 336 B6R0.3 COC(=O)[C@H](C)N M68343 [0,2,0,0,0,0|0,0,0]=2 337 B6R0.3 COC(=O)[C@H](C)O M69777 [0,2,0,0,0,0|0,0,0]=2 338 B6R0.3 CON(C)C(C)=O M3307 [0,2,0,0,0,0|1,0,0]=3 339 B6R0.3 CO[C@@H](C)C(=O)O M11053 [0,2,0,0,0,0|1,0,0]=3 340 B6R0.3 CO[C@@H](C)C(=O)O M69861 [0,2,0,0,0,0|1,0,0]=3 341 B6R0.3 CO[C@H](C)C(=O)O M8894 [0,2,0,0,0,0|1,0,0]=3 342 B6R0.3 C[C@@H](O)[C@H](N)CO A68622 [0,2,0,0,0,0|0,0,2]=4 343 B6R0.3 C[C@H](CN)C(=O)O A40352 [0,2,0,0,0,0|1,0,0]=3 344 B6R0.3 C[C@H](O)[C@@H](N)CO T39965 [0,2,0,0,0,0|0,0,2]=4 345 B6R0.3 NC(=O)[C@H](N)CO A39930 [0,2,0,0,0,0|1,0,0]=3 346 B6R0.3 NC[C@@H](O)C(=O)O A39878 [0,2,0,0,0,0|1,0,0]=3 347 B6R0.3 NC[C@H](N)C(=O)O D39929 [0,2,0,0,0,0|1,0,0]=3 348 B6R0.3 NC[C@H](O)C(=O)O S39877 [0,2,0,0,0,0|1,0,0]=3 349 B6R0.3 N[C@@H](CS)C(=O)O A39926 [0,2,0,0,0,0|1,0,0]=3 350 B6R0.3 N[C@H](CCl)C(=O)O A39869 [0,2,0,0,0,0|1,0,0]=3 351 B6R0.3 N[C@H](CCl)C(=O)O A63558 [0,2,0,0,0,0|1,0,0]=3 352 B6R0.3 N[C@H](CS)C(=O)O A37860 [0,2,0,0,0,0|1,0,0]=3 353 B6R0.3 N[C@H](CS)C(=O)O C67456 [0,2,0,0,0,0|1,0,0]=3 354 B6R0.3 N[C@H](CS)C(=O)O C69203 [0,2,0,0,0,0|1,0,0]=3 355 B6R0.3 O=C(O)[C@@H](Br)CBr D39848 [0,2,0,0,0,0|1,0,0]=3 356 B6R0.3 O=C(O)[C@@H](O)CO D38851 [0,2,0,0,0,0|1,0,0]=3 357 B6R0.4 C#CCCC(=O)O P68088 [0,2,0,0,0,0|1,0,0]=3 358 B6R0.4 C#CCNC(N)=O P40179 [0,2,0,0,0,0|1,0,1]=4 359 B6R0.4 C=CCCC(=O)O P37823 [0,2,0,0,0,0|1,0,0]=3 360 B6R0.4 C=CCCC(N)=O P5022 [0,2,0,0,0,0|1,0,0]=3 361 B6R0.4 CC(=O)CCCCl C68599 [0,2,0,0,0,0|0,0,0]=2 362 B6R0.4 CC(=O)NCCN A68626 [0,2,0,0,0,0|0,0,0]=2 363 B6R0.4 CC(=O)NCCO H68625 [0,2,0,0,0,0|0,0,0]=2 364 B6R0.4 CC(=O)OCCBr B67892 [0,2,0,0,0,0|0,0,0]=2 365 B6R0.4 CC(C)=CCCBr B0351 [0,2,0,0,0,0|1,0,0]=3 366 B6R0.4 CC(C)=CCC[Mg+] M31885 [0,2,0,0,0,0|1,0,0]=3 367 B6R0.4 CC(C)CCCO M67872 [0,2,0,0,0,0|1,0,1]=4 368 B6R0.4 CC(C)NCCCl C40431 [0,2,0,0,0,0|1,0,1]=4 369 B6R0.4 CC(C)OCCBr B69154 [0,2,0,0,0,0|1,0,1]=4 370 B6R0.4 CCCCC(=N)N P41343 [0,2,0,0,0,0|2,0,0]=4 371 B6R0.4 CCCCC(=O)[O-] S38573 [0,2,0,0,0,0|1,0,0]=3 372 B6R0.4 CCCOC(N)=O P40264 [0,2,0,0,0,0|1,0,0]=3 373 B6R0.4 CN(C)CCCBr B40430 [0,2,0,0,0,0|2,0,0]=4 374 B6R0.4 CN(C)CCCCl C69241 [0,2,0,0,0,0|2,0,0]=4 375 B6R0.4 CNCCC(=O)O M40350 [0,2,0,0,0,0|1,0,0]=3 376 B6R0.4 CNCCN(C)C T41392 [0,2,0,0,0,0|2,0,0]=4 377 B6R0.4 COC=CC(C)=O M41222 [0,2,0,0,0,0|0,0,1]=3 378 B6R0.4 COCCC(=O)O M40255 [0,2,0,0,0,0|1,0,0]=3 379 B6R0.4 N#CCCC(=O)O C69146 [0,2,0,0,0,0|1,0,0]=3 380 B6R0.4 NCCCC(N)=O A40304 [0,2,0,0,0,0|1,0,0]=3 381 B6R0.4 O=C(O)CCCBr B39154 [0,2,0,0,0,0|1,0,0]=3 382 B6R0.4 O=C(O)CCCCl C40232 [0,2,0,0,0,0|1,0,0]=3 383 B6R0.4 O=C(O)\C=C\CBr B37272 [0,2,0,0,0,0|1,0,1]=4 384 B6R0.5 CC(C)(C)CCBr B41571 [0,2,0,0,0,0|1,0,1]=4 385 B6R0.5 CC(C)(F)CCN F62077 [0,2,0,0,0,0|1,0,1]=4 386 B6R0.5 CC(C)(N)CCN M37075 [0,2,0,0,0,0|1,0,1]=4 387 B6R0.5 CC(C)(N)CCO A40444 [0,2,0,0,0,0|1,0,1]=4 388 B6R0.5 CC(C)(O)CCN A61563 [0,2,0,0,0,0|0,0,2]=4 389 B6R0.5 CCCS(N)(=O)=O P39891 [0,2,0,0,0,0|2,0,0]=4 390 B6R0.5 CCC[N+](C)(C)C T43586 [0,2,0,0,0,0|2,0,0]=4 391 B6R0.5 CCOP(=O)(Cl)Cl E39780 [0,2,0,0,0,0|2,0,0]=4 392 B6R0.5 CNCC(C)(C)O M40445 [0,2,0,0,0,0|0,0,2]=4 393 B6R0.5 COCC(C)(C)O M40434 [0,2,0,0,0,0|0,0,2]=4 394 B6R0.5 CS(=O)(=O)CC#N M61296 [0,2,0,0,0,0|1,0,1]=4 395 B6R0.5 CS(=O)(=O)CCBr M62603 [0,2,0,0,0,0|1,0,0]=3 396 B6R0.5 CS(=O)(=O)CCN M37292 [0,2,0,0,0,0|1,0,0]=3 397 B6R0.5 C[N+](C)(C)CCO H63396 [0,2,0,0,0,0|2,0,0]=4 398 B6R0.5 NCCS(N)(=O)=O A39798 [0,2,0,0,0,0|2,0,0]=4 399 B6R0.5 O=P(O)(O)CCBr B39783 [0,2,0,0,0,0|2,0,0]=4 400 B6R0.5 O=S(=O)(O)CCO H69249 [0,2,0,0,0,0|2,0,0]=4 401 B6R0.5 O=S(=O)([O-])CCCl S39772 [0,2,0,0,0,0|2,0,0]=4 402 B6R0.8 C#C[C@@](C)(N)CC M43435 [0,2,0,0,0,0|1,0,1]=4 403 B6R0.8 CCS(=O)(=O)OC M39889 [0,2,0,0,0,0|1,0,0]=3 404 B6R0.8 CC[C@](C)(N)C#N A40368 [0,2,0,0,0,0|1,0,1]=4 405 B6R0.9 CCC(CC)C[Mg+] E31704 [0,2,0,0,0,0|1,0,1]=4 406 B6R0.9 CCN(C=O)CC D68184 [0,2,0,0,0,0|1,0,0]=3 407 B6R0.9 COC(C=O)OC D38564 [0,2,0,0,0,0|1,0,1]=4 408 B6R0.7 CC(C)(Br)C(N)=O B38472 [0,2,0,0,0,0|1,0,0]=3 409 B6R0.7 CC(C)(C)C(=N)N P41342 [0,2,0,0,0,0|2,0,0]=4 410 B6R0.7 CC(C)(C)C(=O)[O-] P36605 [0,2,0,0,0,0|1,0,0]=3 411 B6R0.7 CC(C)(C)C(=O)[O-] S41305 [0,2,0,0,0,0|1,0,0]=3 412 B6R0.7 CC(C)(C)C(N)=O T40403 [0,2,0,0,0,0|1,0,0]=3 413 B6R0.7 CC(C)(C)C(N)=S D40417 [0,2,0,0,0,0|1,1,0]=4 414 B6R0.7 CC(C)(C)[S@@](N)=O B8185 [0,2,0,0,0,0|2,0,0]=4 415 B6R0.7 CC(C)(C)[S@@](N)=O M29758 [0,2,0,0,0,0|2,0,0]=4 416 B6R0.7 CC(C)(F)C(=O)O F60900 [0,2,0,0,0,0|1,0,0]=3 417 B6R0.7 CC(C)(O)C(N)=O H40266 [0,2,0,0,0,0|1,0,0]=3 418 B6R0.7 CC(C)S(N)(=O)=O P39892 [0,2,0,0,0,0|2,0,0]=4 419 B6R0.7 CC(F)(F)C(=O)O D39849 [0,2,0,0,0,0|1,0,0]=3 420 B6R0.7 C[C@@H](N)C(C)(C)C D23001 [0,2,0,0,0,0|1,0,1]=4 421 B6R0.7 NC(=O)C(F)(F)F T69114 [0,2,0,0,0,0|2,0,0]=4 422 B6R0.7 O=C(O)C(F)(F)Br B39790 [0,2,0,0,0,0|2,0,0]=4 423 B6R0.7 O=C(O)C(F)(F)F E20763 [0,2,0,0,0,0|2,0,0]=4 424 B6R0.7 O=C(O)C(F)(F)F F60389 [0,2,0,0,0,0|2,0,0]=4 425 B6R0.7 O=C(O)C(F)(F)F F60468 [0,2,0,0,0,0|2,0,0]=4 426 B6R0.7 O=C(O)C(F)(F)F M20739 [0,2,0,0,0,0|2,0,0]=4 427 B6R0.7 O=C([O-])C(F)(F)Br P39793 [0,2,0,0,0,0|2,0,0]=4 428 B6R0.7 O=C([O-])C(F)(F)Cl S64975 [0,2,0,0,0,0|2,0,0]=4 429 B6R0.7 O=C([O-])C(F)(F)F P67834 [0,2,0,0,0,0|2,0,0]=4 430 B6R0.7 O=C([O-])C(F)(F)F S67853 [0,2,0,0,0,0|2,0,0]=4 431 B4R1.1 C1CNC1 A1584 [1,0,0,1,0,0|1,0,0]=3 432 B4R1.1 C1CNC1 A31833 [1,0,0,1,0,0|1,0,0]=3 433 B4R1.2 BrC1CC1 B23669 [1,0,0,1,0,0|1,0,1]=4 434 B4R1.2 C[C@@H]1CN1 M6947 [1,0,0,1,0,0|1,0,0]=3 435 B4R1.2 C[C@H]1CN1 M6944 [1,0,0,1,0,0|1,0,0]=3 436 B4R1.2 OC1CC1 C21681 [1,0,0,1,0,0|0,0,2]=4 437 B6R1.2 Br[C@H]1CCNC1 B40246 [0,1,0,1,0,0|1,0,1]=4 438 B6R1.2 Br[C@H]1CCOC1 B0393 [0,1,0,1,0,0|1,0,1]=4 439 B6R1.2 CC1=NCCC1 M41239 [0,1,0,1,0,0|1,0,0]=3 440 B6R1.2 C[C@@H]1CCCN1 M23610 [0,1,0,1,0,0|1,0,1]=4 441 B6R1.2 C[C@@H]1CCNC1 M22540 [0,1,0,1,0,0|1,0,1]=4 442 B6R1.2 C[C@H]1CCCN1 M21836 [0,1,0,1,0,0|1,0,1]=4 443 B6R1.2 C[C@H]1CCCN1 M24199 [0,1,0,1,0,0|1,0,1]=4 444 B6R1.2 C[C@H]1CCCN1 M24435 [0,1,0,1,0,0|1,0,1]=4 445 B6R1.2 C[C@H]1CCNC1 M22012 [0,1,0,1,0,0|1,0,1]=4 446 B6R1.2 C[C@H]1CCNC1 M69520 [0,1,0,1,0,0|1,0,1]=4 447 B6R1.2 F[C@@H]1CCNC1 F7494 [0,1,0,1,0,0|1,0,1]=4 448 B6R1.2 F[C@H]1CCNC1 F0136 [0,1,0,1,0,0|1,0,1]=4 449 B6R1.2 F[C@H]1CCNC1 F7493 [0,1,0,1,0,0|1,0,1]=4 450 B6R1.2 IC1CCCC1 I20419 [0,1,0,1,0,0|1,0,1]=4 451 B6R1.2 I[C@@H]1CCOC1 I1538 [0,1,0,1,0,0|1,0,1]=4 452 B6R1.2 I[C@H]1CCOC1 I0392 [0,1,0,1,0,0|1,0,1]=4 453 B6R1.2 I[C@H]1CCOC1 I1672 [0,1,0,1,0,0|1,0,1]=4 454 B6R1.2 NC1=NCCC1 D38561 [0,1,0,1,0,0|1,0,0]=3 455 B6R1.2 N[C@@H]1CCNC1 P16877 [0,1,0,1,0,0|1,0,1]=4 456 B6R1.2 N[C@@H]1CCNC1 P16878 [0,1,0,1,0,0|1,0,1]=4 457 B6R1.2 N[C@@H]1CCOC1 A7431 [0,1,0,1,0,0|1,0,1]=4 458 B6R1.2 N[C@@H]1CCOC1 X16388 [0,1,0,1,0,0|1,0,1]=4 459 B6R1.2 N[C@H]1CCNC1 P16879 [0,1,0,1,0,0|1,0,1]=4 460 B6R1.2 N[C@H]1CCNC1 P68854 [0,1,0,1,0,0|1,0,1]=4 461 B6R1.2 N[C@H]1CCOC1 A0023 [0,1,0,1,0,0|1,0,1]=4 462 B6R1.2 N[C@H]1CCOC1 A7432 [0,1,0,1,0,0|1,0,1]=4 463 B6R1.2 N[C@H]1CCOC1 T40344 [0,1,0,1,0,0|1,0,1]=4 464 B6R1.2 N[C@H]1CCOC1 X22238 [0,1,0,1,0,0|1,0,1]=4 465 B6R1.2 O=C1C=CCC1 C26583 [0,1,0,1,0,0|0,0,1]=3 466 B6R1.2 O=C1C=CCO1 F5673 [0,1,0,1,0,0|0,0,2]=4 467 B6R1.2 O=C1CC=CC1 C19712 [0,1,0,1,0,0|0,0,1]=3 468 B6R1.2 O=C1CC=NN1 P39834 [0,1,0,1,0,0|1,0,1]=4 469 B6R1.2 O=C1CCNC1 P0198 [0,1,0,1,0,0|0,0,0]=2 470 B6R1.2 O=C1CCNN1 P39917 [0,1,0,1,0,0|1,0,0]=3 471 B6R1.2 O=C1CCOC1 X0391 [0,1,0,1,0,0|0,0,0]=2 472 B6R1.2 O=C1CCSC1 D10906 [0,1,0,1,0,0|0,0,0]=2 473 B6R1.2 O=C1NCCN1 K62398 [0,1,0,1,0,0|1,0,0]=3 474 B6R1.2 O=C1NCCS1 T39859 [0,1,0,1,0,0|1,0,0]=3 475 B6R1.2 O[C@@H]1CCNC1 H7458 [0,1,0,1,0,0|0,0,2]=4 476 B6R1.2 O[C@@H]1CCNC1 P4643 [0,1,0,1,0,0|0,0,2]=4 477 B6R1.2 O[C@@H]1CCOC1 H7563 [0,1,0,1,0,0|0,0,2]=4 478 B6R1.2 O[C@H]1CCNC1 H0275 [0,1,0,1,0,0|0,0,2]=4 479 B6R1.2 O[C@H]1CCNC1 H7496 [0,1,0,1,0,0|0,0,2]=4 480 B6R1.2 O[C@H]1CCNC1 P0679 [0,1,0,1,0,0|0,0,2]=4 481 B6R1.2 O[C@H]1CCOC1 H0466 [0,1,0,1,0,0|0,0,2]=4 482 B6R1.2 O[C@H]1CCOC1 H10322 [0,1,0,1,0,0|0,0,2]=4 483 B6R1.2 [Mg+][C@H]1CCOC1 T2962 [0,1,0,1,0,0|1,0,1]=4 484 B6R1.3 CNCC1CC1 C25333 [0,1,0,1,0,0|1,0,1]=4 485 B6R1.3 ICCC1CC1 I23113 [0,1,0,1,0,0|1,0,1]=4 486 B6R1.3 NCCC1CC1 C7864 [0,1,0,1,0,0|1,0,1]=4 487 B6R1.3 OCCC1CC1 C7861 [0,1,0,1,0,0|1,0,1]=4 488 B6R1.3 OCCN1CC1 A69643 [0,1,0,1,0,0|2,0,0]=4 489 B6R1.5 CC1CC(=O)C1 M17286 [0,1,0,1,0,0|0,0,0]=2 490 B6R1.5 CC1CC(N)C1 M41317 [0,1,0,1,0,0|1,0,1]=4 491 B6R1.5 CN1CC(N)C1 M0108 [0,1,0,1,0,0|1,0,1]=4 492 B6R1.5 CN1CC(O)C1 H0109 [0,1,0,1,0,0|0,0,2]=4 493 B6R1.5 NC1CC(=O)C1 A0660 [0,1,0,1,0,0|0,0,0]=2 494 B6R1.5 NC1CC(F)C1 F0321 [0,1,0,1,0,0|1,0,1]=4 495 B6R1.5 NC1CC(N)C1 C11439 [0,1,0,1,0,0|1,0,1]=4 496 B6R1.5 NC1CC(O)C1 A0319 [0,1,0,1,0,0|0,0,2]=4 497 B6R1.5 NC1CC(O)C1 A23779 [0,1,0,1,0,0|0,0,2]=4 498 B6R1.5 N[C@H]1C[C@@H](F)C1 F11662 [0,1,0,1,0,0|1,0,1]=4 499 B6R1.5 N[C@H]1C[C@@H](N)C1 C11440 [0,1,0,1,0,0|1,0,1]=4 500 B6R1.5 N[C@H]1C[C@@H](N)C1 C14367 [0,1,0,1,0,0|1,0,1]=4 501 B6R1.5 N[C@H]1C[C@@H](O)C1 A0711 [0,1,0,1,0,0|0,0,2]=4 502 B6R1.5 N[C@H]1C[C@@H](O)C1 A15550 [0,1,0,1,0,0|0,0,2]=4 503 B6R1.5 N[C@H]1C[C@H](F)C1 F11661 [0,1,0,1,0,0|1,0,1]=4 504 B6R1.5 N[C@H]1C[C@H](F)C1 F14834 [0,1,0,1,0,0|1,0,1]=4 505 B6R1.5 N[C@H]1C[C@H](N)C1 C11441 [0,1,0,1,0,0|1,0,1]=4 506 B6R1.5 N[C@H]1C[C@H](N)C1 C11442 [0,1,0,1,0,0|1,0,1]=4 507 B6R1.5 N[C@H]1C[C@H](O)C1 A0712 [0,1,0,1,0,0|0,0,2]=4 508 B6R1.5 N[C@H]1C[C@H](O)C1 SB8170 [0,1,0,1,0,0|0,0,2]=4 509 B6R1.5 O=C1CC(Br)C1 B8012 [0,1,0,1,0,0|0,0,0]=2 510 B6R1.5 O=C1CC(F)C1 F13109 [0,1,0,1,0,0|0,0,0]=2 511 B6R1.5 O=C1CC(O)C1 H10121 [0,1,0,1,0,0|0,0,0]=2 512 B6R1.5 OC1CC(F)C1 F13605 [0,1,0,1,0,0|0,0,2]=4 513 B6R1.5 O[C@H]1C[C@@H](F)C1 F14837 [0,1,0,1,0,0|0,0,2]=4 514 B6R1.5 O[C@H]1C[C@H](F)C1 F11668 [0,1,0,1,0,0|0,0,2]=4 515 B6R1.9 CC1(C)C[C@@H]1Br B60254 [0,1,0,1,0,0|1,0,1]=4 516 B6R1.10 CC1(C)CNC1 D11454 [0,1,0,1,0,0|1,0,1]=4 517 B6R1.10 CC1(F)CNC1 F11719 [0,1,0,1,0,0|1,0,1]=4 518 B6R1.10 CC1(N)CCC1 M15665 [0,1,0,1,0,0|1,0,1]=4 519 B6R1.10 CC1(N)CCC1 M15666 [0,1,0,1,0,0|1,0,1]=4 520 B6R1.10 CC1(N)CCC1 M6467 [0,1,0,1,0,0|1,0,1]=4 521 B6R1.10 CC1(N)CNC1 A10361 [0,1,0,1,0,0|1,0,1]=4 522 B6R1.10 CC1(N)COC1 M5614 [0,1,0,1,0,0|1,0,1]=4 523 B6R1.10 CC1(N)COC1 M7167 [0,1,0,1,0,0|1,0,1]=4 524 B6R1.10 CC1(N)CSC1 M30085 [0,1,0,1,0,0|1,0,1]=4 525 B6R1.10 CC1(O)CNC1 H0307 [0,1,0,1,0,0|0,0,2]=4 526 B6R1.10 CC1(O)COC1 M6651 [0,1,0,1,0,0|0,0,2]=4 527 B6R1.10 CC1(O)CSC1 M29793 [0,1,0,1,0,0|0,0,2]=4 528 B6R1.10 O=S1(=O)CCC1 T5974 [0,1,0,1,0,0|1,0,0]=3 529 B6R1.11 C[C@@H](N)C1CC1 C61147 [0,1,0,1,0,0|1,0,1]=4 530 B6R1.11 C[C@H](N)C1CC1 C41318 [0,1,0,1,0,0|1,0,1]=4 531 B6R1.11 N=C(N)C1CC1 C1448 [0,1,0,1,0,0|2,0,0]=4 532 B6R1.11 O=C(O)C1CC1 C69104 [0,1,0,1,0,0|1,0,0]=3 533 B6R1.4 CC1NCC1F F21597 [0,1,0,1,0,0|1,0,1]=4 534 B6R1.4 C[C@@H]1NC[C@@H]1O M60046 [0,1,0,1,0,0|0,0,2]=4 535 B6R1.4 C[C@@H]1OCC1=O M61882 [0,1,0,1,0,0|0,0,0]=2 536 B6R1.4 C[C@H]1COC1=O M6342 [0,1,0,1,0,0|0,0,0]=2 537 B6R1.4 N[C@@H]1CNC1=O A60450 [0,1,0,1,0,0|1,0,0]=3 538 B6R1.4 N[C@H]1CNC1=O A39918 [0,1,0,1,0,0|1,0,0]=3 539 B6R1.6 BrC[C@H]1CCO1 B0614 [0,1,0,1,0,0|0,0,2]=4 540 B6R1.6 CN[C@@H]1CCN1 A7337 [0,1,0,1,0,0|1,0,1]=4 541 B6R1.6 ICC1CCC1 I29708 [0,1,0,1,0,0|1,0,1]=4 542 B6R1.6 IC[C@H]1CCO1 I6940 [0,1,0,1,0,0|0,0,2]=4 543 B6R1.6 N#CC1CCC1 C5653 [0,1,0,1,0,0|1,0,1]=4 544 B6R1.6 NCC1CCC1 C0310 [0,1,0,1,0,0|1,0,1]=4 545 B6R1.6 NCC1CCC1 C1144 [0,1,0,1,0,0|1,0,1]=4 546 B6R1.6 NC[C@H]1CCO1 X6187 [0,1,0,1,0,0|0,0,2]=4 547 B6R1.6 NNC1CCC1 C37776 [0,1,0,1,0,0|1,0,1]=4 548 B6R1.6 OCC1CCC1 C67424 [0,1,0,1,0,0|0,0,2]=4 549 B6R1.6 OC[C@@H]1CCN1 A11256 [0,1,0,1,0,0|1,0,1]=4 550 B6R1.6 OC[C@H]1CCN1 A11255 [0,1,0,1,0,0|1,0,1]=4 551 B6R1.6 OC[C@H]1CCN1 A11257 [0,1,0,1,0,0|1,0,1]=4 552 B6R1.6 OC[C@H]1CCO1 X6188 [0,1,0,1,0,0|0,0,2]=4 553 B6R1.6 [Mg+]CC1CCC1 C5036 [0,1,0,1,0,0|1,0,1]=4 554 B6R1.7 CC1(CN)CC1 M41319 [0,1,0,1,0,0|1,0,1]=4 555 B6R1.7 CC1(CO)CC1 M29792 [0,1,0,1,0,0|0,0,2]=4 556 B6R1.7 CCC1(N)CC1 E29724 [0,1,0,1,0,0|1,0,1]=4 557 B6R1.7 NC1(CO)CC1 A1400 [0,1,0,1,0,0|1,0,1]=4 558 B6R1.7 NC1(CO)CC1 A16823 [0,1,0,1,0,0|1,0,1]=4 559 B6R1.7 NCC1(F)CC1 F60284 [0,1,0,1,0,0|1,0,1]=4 560 B6R1.7 NCC1(O)CC1 A13658 [0,1,0,1,0,0|0,0,2]=4