0 B4R0.1 C#CC(N)=O P39827 [0,0,0,0,0,0|2,0,1]=3 1 B4R0.1 C#C[C@@H](C)O B62970 [0,0,0,0,0,0|2,0,2]=4 2 B4R0.1 C#C[C@H](C)O B40212 [0,0,0,0,0,0|2,0,2]=4 3 B4R0.1 C=C(Br)CO B39863 [0,0,0,0,0,0|3,0,0]=3 4 B4R0.1 C=C(I)CO I9998 [0,0,0,0,0,0|3,0,0]=3 5 B4R0.1 CC(=N)NN A38897 [0,0,0,0,0,0|3,0,0]=3 6 B4R0.1 CC(=O)CN A38843 [0,0,0,0,0,0|1,0,0]=1 7 B4R0.1 CC(=O)CO H60801 [0,0,0,0,0,0|2,0,0]=2 8 B4R0.1 CC(=O)NN A64932 [0,0,0,0,0,0|2,0,0]=2 9 B4R0.1 CC(C)=CBr B2881 [0,0,0,0,0,0|3,0,1]=4 10 B4R0.1 CC(C)NN P67395 [0,0,0,0,0,0|3,0,1]=4 11 B4R0.1 CC(C)ON P39935 [0,0,0,0,0,0|3,0,1]=4 12 B4R0.1 CC(N)=NO H37897 [0,0,0,0,0,0|4,0,0]=4 13 B4R0.1 CCB(O)O E3108 [0,0,0,0,0,0|2,0,1]=3 14 B4R0.1 CCC(=N)N P39882 [0,0,0,0,0,0|3,0,0]=3 15 B4R0.1 CCC(=N)N P39927 [0,0,0,0,0,0|3,0,0]=3 16 B4R0.1 CCC(N)=O P68920 [0,0,0,0,0,0|2,0,0]=2 17 B4R0.1 CC[C@H](C)N B62608 [0,0,0,0,0,0|3,0,1]=4 18 B4R0.1 CC[S@](=O)[O-] S39781 [0,0,0,0,0,0|2,0,1]=3 19 B4R0.1 CNC(=N)N M38407 [0,0,0,0,0,0|4,0,0]=4 20 B4R0.1 COC(=N)N M69240 [0,0,0,0,0,0|4,0,0]=4 21 B4R0.1 CSC(=N)N M60715 [0,0,0,0,0,0|4,0,0]=4 22 B4R0.1 C[C@@H](Cl)CO C39879 [0,0,0,0,0,0|3,0,1]=4 23 B4R0.1 C[C@@H](N)CN D39937 [0,0,0,0,0,0|2,0,1]=3 24 B4R0.1 C[C@@H](N)CO A13415 [0,0,0,0,0,0|3,0,1]=4 25 B4R0.1 C[C@@H](O)CCl C67728 [0,0,0,0,0,0|2,0,1]=3 26 B4R0.1 C[C@@H](O)CN A67482 [0,0,0,0,0,0|1,0,1]=2 27 B4R0.1 C[C@H](Br)CN B39885 [0,0,0,0,0,0|2,0,1]=3 28 B4R0.1 C[C@H](Cl)CO C39880 [0,0,0,0,0,0|3,0,1]=4 29 B4R0.1 C[C@H](N)CF F62811 [0,0,0,0,0,0|3,0,1]=4 30 B4R0.1 C[C@H](N)CN P39936 [0,0,0,0,0,0|2,0,1]=3 31 B4R0.1 C[C@H](N)CO A13416 [0,0,0,0,0,0|3,0,1]=4 32 B4R0.1 C[C@H](N)CO A69136 [0,0,0,0,0,0|3,0,1]=4 33 B4R0.1 C[C@H](O)CN A69178 [0,0,0,0,0,0|1,0,1]=2 34 B4R0.1 C[C@H](O)CO P60705 [0,0,0,0,0,0|2,0,1]=3 35 B4R0.1 N=C(N)CCl C39776 [0,0,0,0,0,0|3,0,0]=3 36 B4R0.1 N=C(N)CO H39795 [0,0,0,0,0,0|3,0,0]=3 37 B4R0.1 NC(=O)CBr B39771 [0,0,0,0,0,0|2,0,0]=2 38 B4R0.1 NC(=O)CI K60849 [0,0,0,0,0,0|2,0,0]=2 39 B4R0.1 NC(=O)CO H68919 [0,0,0,0,0,0|2,0,0]=2 40 B4R0.1 NC(=S)CF F6787 [0,0,0,0,0,0|2,1,0]=3 41 B4R0.1 NCC(N)=O G69255 [0,0,0,0,0,0|1,0,0]=1 42 B4R0.1 NNC(N)=O S69135 [0,0,0,0,0,0|2,0,0]=2 43 B4R0.1 NNC(N)=S T60590 [0,0,0,0,0,0|2,1,0]=3 44 B4R0.1 ON=C(Br)Br D2176 [0,0,0,0,0,0|4,0,0]=4 45 B3R0.1 C#CCN P39910 [1,0,0,0,0,0|1,0,1]=3 46 B3R0.1 CCCN P62456 [1,0,0,0,0,0|1,0,1]=3 47 B3R0.1 CCNC M39932 [1,0,0,0,0,0|3,0,0]=4 48 B3R0.1 CCON E60797 [1,0,0,0,0,0|2,0,1]=4 49 B3R0.1 FCCI F39767 [1,0,0,0,0,0|2,0,1]=4 50 B3R0.1 N#CCI K39764 [1,0,0,0,0,0|2,0,1]=4 51 B3R0.1 N#CCN A68631 [1,0,0,0,0,0|1,0,1]=3 52 B3R0.1 NCCBr B68074 [1,0,0,0,0,0|1,0,1]=3 53 B3R0.1 NCCCl C68611 [1,0,0,0,0,0|1,0,1]=3 54 B3R0.1 NCCF F39796 [1,0,0,0,0,0|1,0,1]=3 55 B3R0.2 C=C(C)[Mg+] K5651 [1,0,0,0,0,0|2,0,0]=3 56 B3R0.2 CC(=O)O F69263 [1,0,0,0,0,0|0,0,0]=1 57 B3R0.2 CC(=O)[O-] C69398 [1,0,0,0,0,0|0,0,1]=2 58 B3R0.2 CC(=O)[O-] M67642 [1,0,0,0,0,0|0,0,1]=2 59 B3R0.2 CC(=O)[O-] N62590 [1,0,0,0,0,0|0,0,1]=2 60 B3R0.2 CC(=O)[O-] P67455 [1,0,0,0,0,0|0,0,1]=2 61 B3R0.2 CC(=O)[O-] R62611 [1,0,0,0,0,0|0,0,1]=2 62 B3R0.2 CC(=O)[O-] S62515 [1,0,0,0,0,0|0,0,1]=2 63 B3R0.2 CC(C)N P39142 [1,0,0,0,0,0|2,0,1]=4 64 B3R0.2 C[S+](C)C T68118 [1,0,0,0,0,0|3,0,0]=4 65 B3R0.2 C[S@](=O)[O-] S60840 [1,0,0,0,0,0|1,0,1]=3 66 B3R0.2 N=C(N)Cl C39757 [1,0,0,0,0,0|2,0,0]=3 67 B3R0.2 NC(=S)S A39756 [1,0,0,0,0,0|0,2,0]=3 68 B3R0.2 O=C([O-])[O-] S60755 [1,0,0,0,0,0|1,0,1]=3 69 B3R0.2 O[11B](O)O B5112 [1,0,0,0,0,0|2,0,1]=4 70 B5R0.1 C#CCC(=O)O B38084 [0,1,0,0,0,0|1,0,0]=2 71 B5R0.1 C=C(C)CON M40345 [0,1,0,0,0,0|2,0,0]=3 72 B5R0.1 C=C(C)OCC E5573 [0,1,0,0,0,0|3,0,0]=4 73 B5R0.1 C=CC[C@H](C)O P62507 [0,1,0,0,0,0|2,0,1]=4 74 B5R0.1 CC#CC(=O)O B67945 [0,1,0,0,0,0|1,0,1]=3 75 B5R0.1 CC(=O)CC#N X40158 [0,1,0,0,0,0|1,0,1]=3 76 B5R0.1 CC(=O)CCCl C69539 [0,1,0,0,0,0|2,0,0]=3 77 B5R0.1 CC(C)CNN B40316 [0,1,0,0,0,0|2,0,1]=4 78 B5R0.1 CCCB(O)O P5056 [0,1,0,0,0,0|2,0,1]=4 79 B5R0.1 CCOC(=N)N E36845 [0,1,0,0,0,0|3,0,0]=4 80 B5R0.1 CCOC(=S)[S-] P69346 [0,1,0,0,0,0|1,2,0]=4 81 B5R0.1 CCOC(C)=N E68065 [0,1,0,0,0,0|3,0,0]=4 82 B5R0.1 CNCC(=O)O M68590 [0,1,0,0,0,0|0,0,0]=1 83 B5R0.1 CNCC(N)=O M68358 [0,1,0,0,0,0|1,0,0]=2 84 B5R0.1 COCC(=N)N M39928 [0,1,0,0,0,0|3,0,0]=4 85 B5R0.1 COCC(=O)O M69331 [0,1,0,0,0,0|1,0,0]=2 86 B5R0.1 COC[C@@H](C)O M39959 [0,1,0,0,0,0|2,0,1]=4 87 B5R0.1 COC[C@H](C)O M61064 [0,1,0,0,0,0|2,0,1]=4 88 B5R0.1 C[C@H](O)CCO B68917 [0,1,0,0,0,0|2,0,1]=4 89 B5R0.1 N#CCC(N)=O C60562 [0,1,0,0,0,0|1,0,1]=3 90 B5R0.1 NCCC(N)=O A67869 [0,1,0,0,0,0|1,0,0]=2 91 B5R0.1 NCC[P@H](=O)O A39788 [0,1,0,0,0,0|1,0,0]=2 92 B5R0.1 NOCC(=O)O C40302 [0,1,0,0,0,0|0,0,0]=1 93 B5R0.1 O=C(O)\C=C\Br B9431 [0,1,0,0,0,0|1,0,1]=3 94 B5R0.1 O=[N+]([O-])CCO N39779 [0,1,0,0,0,0|2,0,1]=4 95 B5R0.3 C#CC(=O)OC M40108 [0,1,0,0,0,0|1,0,1]=3 96 B5R0.3 C=C(CBr)CBr B36829 [0,1,0,0,0,0|3,0,0]=4 97 B5R0.3 C=C(CCl)CCl C10867 [0,1,0,0,0,0|3,0,0]=4 98 B5R0.3 C=C(CO)CO M5145 [0,1,0,0,0,0|2,0,0]=3 99 B5R0.3 C=CC(=O)NC M37664 [0,1,0,0,0,0|2,0,1]=4 100 B5R0.3 CC(CO)CO M60880 [0,1,0,0,0,0|2,0,1]=4 101 B5R0.3 CCC(=N)NO H39883 [0,1,0,0,0,0|2,0,0]=3 102 B5R0.3 CCC(=O)CN A32390 [0,1,0,0,0,0|1,0,0]=2 103 B5R0.3 CCC(=O)CO H36713 [0,1,0,0,0,0|1,0,0]=2 104 B5R0.3 CC[C@@H](N)CO A39144 [0,1,0,0,0,0|2,0,1]=4 105 B5R0.3 CC[C@@H](O)CO B39955 [0,1,0,0,0,0|1,0,2]=4 106 B5R0.3 CC[C@H](N)CO A39145 [0,1,0,0,0,0|2,0,1]=4 107 B5R0.3 CC[C@H](O)CO B39956 [0,1,0,0,0,0|1,0,2]=4 108 B5R0.3 CNC(=O)CBr B60913 [0,1,0,0,0,0|2,0,0]=3 109 B5R0.3 CNC(=O)CCl C67921 [0,1,0,0,0,0|2,0,0]=3 110 B5R0.3 CNC(=S)NN M68621 [0,1,0,0,0,0|2,1,0]=4 111 B5R0.3 COC(=O)CN M69126 [0,1,0,0,0,0|0,0,0]=1 112 B5R0.3 COC(=O)CO M67586 [0,1,0,0,0,0|1,0,0]=2 113 B5R0.3 CO[C@@H](C)CN M40313 [0,1,0,0,0,0|1,0,1]=3 114 B5R0.3 CO[C@@H](C)CO M68380 [0,1,0,0,0,0|2,0,1]=4 115 B5R0.3 CO[C@H](C)CN M40312 [0,1,0,0,0,0|1,0,1]=3 116 B5R0.3 CO[C@H](C)CO M68381 [0,1,0,0,0,0|2,0,1]=4 117 B5R0.3 CSC(=N)NN M5959 [0,1,0,0,0,0|2,1,0]=4 118 B5R0.3 N=C(NN)NN D39133 [0,1,0,0,0,0|3,0,0]=4 119 B5R0.3 NCC(O)CN D38498 [0,1,0,0,0,0|1,0,1]=3 120 B5R0.3 NC[C@@H](O)CCl A39888 [0,1,0,0,0,0|1,0,1]=3 121 B5R0.3 NC[C@@H](O)CO A67523 [0,1,0,0,0,0|0,0,2]=3 122 B5R0.3 NC[C@H](Br)CBr D9273 [0,1,0,0,0,0|2,0,1]=4 123 B5R0.3 NC[C@H](O)CCl A36622 [0,1,0,0,0,0|1,0,1]=3 124 B5R0.3 NC[C@H](O)CCl A39887 [0,1,0,0,0,0|1,0,1]=3 125 B5R0.3 NC[C@H](O)CF A28629 [0,1,0,0,0,0|1,0,1]=3 126 B5R0.3 NC[C@H](O)CO A38562 [0,1,0,0,0,0|0,0,2]=3 127 B5R0.3 NC[C@H](O)CO A67451 [0,1,0,0,0,0|0,0,2]=3 128 B5R0.3 NNC(=O)CO H32091 [0,1,0,0,0,0|1,0,0]=2 129 B5R0.3 O=C(CCl)CCl D4849 [0,1,0,0,0,0|2,0,0]=3 130 B5R0.3 O=C[C@H](O)CO D39873 [0,1,0,0,0,0|1,0,1]=3 131 B5R0.3 OC[C@@H](O)CCl C69122 [0,1,0,0,0,0|1,0,2]=4 132 B5R0.3 OC[C@@H](O)CF F60905 [0,1,0,0,0,0|1,0,2]=4 133 B5R0.3 OC[C@H](O)CCl C68371 [0,1,0,0,0,0|1,0,2]=4 134 B5R0.3 OC[C@H](O)CF F60904 [0,1,0,0,0,0|1,0,2]=4 135 B5R0.4 CC(C)(C)CN D41344 [0,1,0,0,0,0|2,0,1]=4 136 B5R0.4 CC(C)(N)CN M25502 [0,1,0,0,0,0|2,0,1]=4 137 B5R0.4 CC(C)(O)CCl C40272 [0,1,0,0,0,0|2,0,1]=4 138 B5R0.4 CC(C)(O)CN A10987 [0,1,0,0,0,0|1,0,1]=3 139 B5R0.4 CC(C)(O)CO M37968 [0,1,0,0,0,0|2,0,1]=4 140 B5R0.4 CC(C)(S)CN A40315 [0,1,0,0,0,0|1,1,1]=4 141 B5R0.4 CC(F)(F)CN D38838 [0,1,0,0,0,0|2,0,1]=4 142 B5R0.4 CCS(N)(=O)=O E39787 [0,1,0,0,0,0|2,0,1]=4 143 B5R0.4 NCC(F)(F)F T28223 [0,1,0,0,0,0|2,0,1]=4 144 B5R0.5 C=C(F)C(=O)O F39831 [0,1,0,0,0,0|1,0,1]=3 145 B5R0.5 CC(=O)C(=O)[O-] C43424 [0,1,0,0,0,0|1,0,2]=4 146 B5R0.5 CC(C)B(O)O P39893 [0,1,0,0,0,0|2,0,1]=4 147 B5R0.5 CC(C)C(=N)N B40303 [0,1,0,0,0,0|3,0,0]=4 148 B5R0.5 CC(C)C(N)=O I4848 [0,1,0,0,0,0|2,0,0]=3 149 B5R0.5 CC(C)C(N)=S M3101 [0,1,0,0,0,0|2,1,0]=4 150 B5R0.5 CC(C)[S@](=O)[O-] S66891 [0,1,0,0,0,0|2,0,1]=4 151 B5R0.5 CC(O)C(=O)[O-] C60888 [0,1,0,0,0,0|1,0,1]=3 152 B5R0.5 CN(N)C(N)=O M1991 [0,1,0,0,0,0|2,0,0]=3 153 B5R0.5 CN(N)C(N)=S M39785 [0,1,0,0,0,0|2,1,0]=4 154 B5R0.5 C[C@@H](Cl)C(=O)O C60901 [0,1,0,0,0,0|1,0,0]=2 155 B5R0.5 C[C@@H](N)C(N)=O A69602 [0,1,0,0,0,0|1,0,0]=2 156 B5R0.5 C[C@@H](O)C(N)=O H68918 [0,1,0,0,0,0|2,0,0]=3 157 B5R0.5 C[C@@H](O)[C@@H](C)O B39957 [0,1,0,0,0,0|2,0,1]=4 158 B5R0.5 C[C@H](N)C(=O)O A39925 [0,1,0,0,0,0|0,0,0]=1 159 B5R0.5 C[C@H](N)C(=O)O A60902 [0,1,0,0,0,0|0,0,0]=1 160 B5R0.5 C[C@H](O)[C@H](C)O B39958 [0,1,0,0,0,0|2,0,1]=4 161 B5R0.5 NC(=S)C(F)F D6794 [0,1,0,0,0,0|2,1,0]=4 162 B5R0.5 O=C(O)C(=O)O A69569 [0,1,0,0,0,0|1,0,1]=3 163 B5R0.5 O=C(O)C(=O)O E39942 [0,1,0,0,0,0|1,0,1]=3 164 B5R1.2 BrC1CNC1 B13326 [0,0,0,1,0,0|2,0,1]=4 165 B5R1.2 CC1CNC1 M1321 [0,0,0,1,0,0|2,0,1]=4 166 B5R1.2 ClC1CNC1 C1323 [0,0,0,1,0,0|2,0,1]=4 167 B5R1.2 FC1CNC1 F5255 [0,0,0,1,0,0|2,0,1]=4 168 B5R1.2 IC1CNC1 I13327 [0,0,0,1,0,0|2,0,1]=4 169 B5R1.2 NC1CNC1 A5482 [0,0,0,1,0,0|2,0,1]=4 170 B5R1.2 O=C1CCC1 C8674 [0,0,0,1,0,0|2,0,0]=3 171 B5R1.2 O=C1CNC1 A1318 [0,0,0,1,0,0|1,0,0]=2 172 B5R1.2 O=C1COC1 O4015 [0,0,0,1,0,0|2,0,0]=3 173 B5R1.2 O=C1CSC1 T6026 [0,0,0,1,0,0|2,0,0]=3 174 B5R1.2 OC1CNC1 H2864 [0,0,0,1,0,0|1,0,1]=3 175 B5R1.2 OC1COC1 O5686 [0,0,0,1,0,0|2,0,1]=4 176 B5R1.2 SC1CNC1 A11453 [0,0,0,1,0,0|1,1,1]=4 177 B5R1.3 ClC[C@@H]1CO1 E10841 [0,0,0,1,0,0|2,0,1]=4 178 B5R1.3 ClC[C@H]1CO1 E10840 [0,0,0,1,0,0|2,0,1]=4 179 B5R1.3 OC[C@@H]1CO1 X39872 [0,0,0,1,0,0|2,0,1]=4 180 B5R1.3 OC[C@H]1CO1 X60516 [0,0,0,1,0,0|2,0,1]=4 181 B5R1.4 C[C@@H]1C[C@H]1N M40340 [0,0,0,1,0,0|2,0,1]=4 182 B5R1.4 N[C@@H]1C[C@H]1F F32136 [0,0,0,1,0,0|2,0,1]=4 183 B5R1.5 CC1(O)CC1 M22890 [0,0,0,1,0,0|2,0,1]=4 184 B2R0.1 CNN M39755 [2,0,0,0,0,0|1,0,1]=4 185 B2R0.1 CNO M67840 [2,0,0,0,0,0|1,0,0]=3 186 B2R0.1 CON H69345 [2,0,0,0,0,0|1,0,1]=4 187 B2R0.1 CSC C60754 [2,0,0,0,0,0|2,0,0]=4 188 B2R0.1 N=CN F67909 [2,0,0,0,0,0|1,0,0]=3 189 B4R0.2 C#CCCN B40327 [1,1,0,0,0,0|1,0,1]=4 190 B4R0.2 C#CCCO B26554 [1,1,0,0,0,0|1,0,1]=4 191 B4R0.2 C#CCNC M60803 [1,1,0,0,0,0|1,0,1]=4 192 B4R0.2 C#CCON P6115 [1,1,0,0,0,0|1,0,1]=4 193 B4R0.2 C=CCCN B21913 [1,1,0,0,0,0|1,0,0]=3 194 B4R0.2 C=CCCO B40252 [1,1,0,0,0,0|1,0,1]=4 195 B4R0.2 C=CCON A39923 [1,1,0,0,0,0|1,0,0]=3 196 B4R0.2 CCCNN P39906 [1,1,0,0,0,0|1,0,1]=4 197 B4R0.2 CNCC#N M39141 [1,1,0,0,0,0|1,0,1]=4 198 B4R0.2 CNCCBr B38473 [1,1,0,0,0,0|1,0,1]=4 199 B4R0.2 CNCCCl C39886 [1,1,0,0,0,0|1,0,1]=4 200 B4R0.2 COCCBr B39138 [1,1,0,0,0,0|1,0,1]=4 201 B4R0.2 COCCI K39881 [1,1,0,0,0,0|1,0,1]=4 202 B4R0.2 CSCCN M62136 [1,1,0,0,0,0|0,1,1]=4 203 B4R0.2 N#CCCN C64951 [1,1,0,0,0,0|1,0,1]=4 204 B4R0.2 N#CCCO H67414 [1,1,0,0,0,0|0,0,2]=4 205 B4R0.2 NCCCCl C37835 [1,1,0,0,0,0|1,0,1]=4 206 B4R0.2 NCCCO A69322 [1,1,0,0,0,0|0,0,1]=3 207 B4R0.2 NOCCO A39786 [1,1,0,0,0,0|0,0,1]=3 208 B4R0.2 OCCCBr B39137 [1,1,0,0,0,0|1,0,1]=4 209 B4R0.2 OCCCO P69117 [1,1,0,0,0,0|1,0,1]=4 210 B4R0.3 CS(=O)(=O)[O-] S62601 [1,1,0,0,0,0|1,0,1]=4 211 B4R0.3 CS(C)(=O)=O M60798 [1,1,0,0,0,0|1,0,1]=4 212 B4R0.3 CS(N)(=O)=O M69310 [1,1,0,0,0,0|1,0,1]=4 213 B4R0.3 C[S+](C)(C)=O T39939 [1,1,0,0,0,0|2,0,0]=4 214 B4R0.3 C[S+](C)(C)=O T69142 [1,1,0,0,0,0|2,0,0]=4 215 B4R0.3 C[S@@](=O)([O-])=S S39758 [1,1,0,0,0,0|1,0,1]=4 216 B4R0.3 NS(=O)(=O)Cl S60606 [1,1,0,0,0,0|1,0,1]=4 217 B4R0.3 NS(N)(=O)=O S39159 [1,1,0,0,0,0|1,0,1]=4 218 B4R0.3 O=S(=O)(O)O M68565 [1,1,0,0,0,0|2,0,0]=4 219 B6R0.1 C#CCC(=O)OC M41116 [0,2,0,0,0,0|1,0,0]=3 220 B6R0.1 CC#CC(=O)OC M62298 [0,2,0,0,0,0|1,0,1]=4 221 B6R0.1 CC=CC(=O)CC H41457 [0,2,0,0,0,0|2,0,0]=4 222 B6R0.1 CCOC(=O)C#N E15572 [0,2,0,0,0,0|0,0,2]=4 223 B6R0.1 CCOC(=O)CN G69291 [0,2,0,0,0,0|0,0,0]=2 224 B6R0.1 CCOC(=O)CO E37817 [0,2,0,0,0,0|1,0,0]=3 225 B6R0.1 CCOC(=O)NN E39139 [0,2,0,0,0,0|1,0,0]=3 226 B6R0.1 CCOC(=O)OC E40254 [0,2,0,0,0,0|1,0,0]=3 227 B6R0.1 CCO\C(C)=N\O E68624 [0,2,0,0,0,0|2,0,0]=4 228 B6R0.1 CNC(=O)CC#N C40181 [0,2,0,0,0,0|1,0,1]=4 229 B6R0.1 CNC(=O)CCN A40306 [0,2,0,0,0,0|1,0,0]=3 230 B6R0.1 CNC[C@H](O)CO M37886 [0,2,0,0,0,0|0,0,2]=4 231 B6R0.1 COC(=O)C#CBr M38132 [0,2,0,0,0,0|1,0,1]=4 232 B6R0.1 COC(=O)CC#N M68915 [0,2,0,0,0,0|0,0,1]=3 233 B6R0.1 COC(=O)CCBr M39155 [0,2,0,0,0,0|1,0,0]=3 234 B6R0.1 COC(=O)CCN M67902 [0,2,0,0,0,0|0,0,0]=2 235 B6R0.1 COC(=O)CCO M24551 [0,2,0,0,0,0|1,0,0]=3 236 B6R0.1 COC(=O)OCCl C62332 [0,2,0,0,0,0|1,0,0]=3 237 B6R0.1 COC(=O)\C=C/Br B3417 [0,2,0,0,0,0|1,0,1]=4 238 B6R0.1 COC(=O)\C=C/I I2748 [0,2,0,0,0,0|1,0,1]=4 239 B6R0.1 COC(=O)\C=C\I M40173 [0,2,0,0,0,0|1,0,1]=4 240 B6R0.1 COCC(=O)NN M39884 [0,2,0,0,0,0|1,0,0]=3 241 B6R0.2 CC(=O)C=C(C)N A41256 [0,2,0,0,0,0|1,0,1]=4 242 B6R0.2 CC(=O)NC(C)C P40402 [0,2,0,0,0,0|2,0,0]=4 243 B6R0.2 CC(=O)O[C@H](C)Br B40231 [0,2,0,0,0,0|2,0,0]=4 244 B6R0.2 CN(C)CC(=O)Cl D40251 [0,2,0,0,0,0|1,0,0]=3 245 B6R0.2 CN(C)CC(N)=S D69472 [0,2,0,0,0,0|1,1,0]=4 246 B6R0.2 C[C@@H](N)CC(=O)O A37837 [0,2,0,0,0,0|0,0,0]=2 247 B6R0.2 C[C@@H](N)CC(=O)O A40348 [0,2,0,0,0,0|0,0,0]=2 248 B6R0.2 C[C@@H](O)CC(=O)[O-] S37350 [0,2,0,0,0,0|1,0,1]=4 249 B6R0.2 C[C@H](N)CC(=O)O A40265 [0,2,0,0,0,0|0,0,0]=2 250 B6R0.2 C[C@H](O)CC(=O)O H38871 [0,2,0,0,0,0|1,0,0]=3 251 B6R0.2 C[C@H](O)CC(=O)[O-] S40298 [0,2,0,0,0,0|1,0,1]=4 252 B6R0.2 N=C(N)CC(N)=O M69124 [0,2,0,0,0,0|1,0,0]=3 253 B6R0.3 C=C(Br)C(=O)OC M40168 [0,2,0,0,0,0|1,0,1]=4 254 B6R0.3 C=C(CBr)C(=O)O B40169 [0,2,0,0,0,0|1,0,0]=3 255 B6R0.3 C=C(F)C(=O)OC M40171 [0,2,0,0,0,0|1,0,1]=4 256 B6R0.3 C=C[C@H](C)C(=O)O M60559 [0,2,0,0,0,0|1,0,0]=3 257 B6R0.3 C=C[C@H](N)C(=O)O A40334 [0,2,0,0,0,0|0,0,0]=2 258 B6R0.3 CC(C)C(=O)NN I0020 [0,2,0,0,0,0|2,0,0]=4 259 B6R0.3 CC(C)\C(N)=N\O H39948 [0,2,0,0,0,0|2,0,0]=4 260 B6R0.3 CCC(=O)C(=O)[O-] S40297 [0,2,0,0,0,0|1,0,1]=4 261 B6R0.3 CCC(=O)N(C)C D67412 [0,2,0,0,0,0|2,0,0]=4 262 B6R0.3 CCN(C)C(=O)Cl E40250 [0,2,0,0,0,0|2,0,0]=4 263 B6R0.3 CCN(C)C(C)=O E40404 [0,2,0,0,0,0|2,0,0]=4 264 B6R0.3 CC[C@@H](C)C(=O)O M40381 [0,2,0,0,0,0|1,0,0]=3 265 B6R0.3 CC[C@@H](N)C(N)=O A40305 [0,2,0,0,0,0|1,0,0]=3 266 B6R0.3 CC[C@H](N)C(=O)O A40349 [0,2,0,0,0,0|0,0,0]=2 267 B6R0.3 CC[C@H](N)C(=O)O A68376 [0,2,0,0,0,0|0,0,0]=2 268 B6R0.3 CC[C@H](N)C(N)=O A64477 [0,2,0,0,0,0|1,0,0]=3 269 B6R0.3 CC[C@H](O)C(=O)O H23105 [0,2,0,0,0,0|1,0,0]=3 270 B6R0.3 CN(C)C(=O)CBr B40249 [0,2,0,0,0,0|2,0,0]=4 271 B6R0.3 CN(C)C(=O)CN A39947 [0,2,0,0,0,0|1,0,0]=3 272 B6R0.3 CN(C)C(=O)CN A40307 [0,2,0,0,0,0|1,0,0]=3 273 B6R0.3 CN(C)C(=O)CN A61441 [0,2,0,0,0,0|1,0,0]=3 274 B6R0.3 CN(C)C(=O)CO H40267 [0,2,0,0,0,0|2,0,0]=4 275 B6R0.3 CNC(=O)[C@H](C)N A40308 [0,2,0,0,0,0|1,0,0]=3 276 B6R0.3 CN[C@@H](C)C(=O)O M68914 [0,2,0,0,0,0|0,0,0]=2 277 B6R0.3 CN[C@H](C)C(=O)O M63076 [0,2,0,0,0,0|0,0,0]=2 278 B6R0.3 COC(=O)[C@@H](C)O M68913 [0,2,0,0,0,0|1,0,0]=3 279 B6R0.3 COC(=O)[C@H](C)Cl M68359 [0,2,0,0,0,0|1,0,0]=3 280 B6R0.3 COC(=O)[C@H](C)N A68085 [0,2,0,0,0,0|0,0,0]=2 281 B6R0.3 COC(=O)[C@H](C)N M68343 [0,2,0,0,0,0|0,0,0]=2 282 B6R0.3 COC(=O)[C@H](C)O M69777 [0,2,0,0,0,0|1,0,0]=3 283 B6R0.3 CO[C@@H](C)C(=O)O M11053 [0,2,0,0,0,0|1,0,0]=3 284 B6R0.3 CO[C@@H](C)C(=O)O M69861 [0,2,0,0,0,0|1,0,0]=3 285 B6R0.3 CO[C@H](C)C(=O)O M8894 [0,2,0,0,0,0|1,0,0]=3 286 B6R0.3 C[C@@H](O)[C@H](N)CO A68622 [0,2,0,0,0,0|1,0,1]=4 287 B6R0.3 C[C@H](CN)C(=O)O A40352 [0,2,0,0,0,0|0,0,0]=2 288 B6R0.3 C[C@H](O)[C@@H](N)CO T39965 [0,2,0,0,0,0|1,0,1]=4 289 B6R0.3 NC(=O)[C@H](N)CO A39930 [0,2,0,0,0,0|1,0,0]=3 290 B6R0.3 NC[C@@H](O)C(=O)O A39878 [0,2,0,0,0,0|0,0,0]=2 291 B6R0.3 NC[C@H](N)C(=O)O D39929 [0,2,0,0,0,0|0,0,0]=2 292 B6R0.3 NC[C@H](O)C(=O)O S39877 [0,2,0,0,0,0|0,0,0]=2 293 B6R0.3 N[C@@H](CS)C(=O)O A39926 [0,2,0,0,0,0|0,0,0]=2 294 B6R0.3 N[C@H](CCl)C(=O)O A39869 [0,2,0,0,0,0|0,0,0]=2 295 B6R0.3 N[C@H](CCl)C(=O)O A63558 [0,2,0,0,0,0|0,0,0]=2 296 B6R0.3 N[C@H](CS)C(=O)O A37860 [0,2,0,0,0,0|0,0,0]=2 297 B6R0.3 N[C@H](CS)C(=O)O C67456 [0,2,0,0,0,0|0,0,0]=2 298 B6R0.3 N[C@H](CS)C(=O)O C69203 [0,2,0,0,0,0|0,0,0]=2 299 B6R0.3 O=C(O)[C@@H](Br)CBr D39848 [0,2,0,0,0,0|1,0,0]=3 300 B6R0.3 O=C(O)[C@@H](O)CO D38851 [0,2,0,0,0,0|1,0,0]=3 301 B6R0.4 C#CCCC(=O)O P68088 [0,2,0,0,0,0|1,0,0]=3 302 B6R0.4 C#CCNC(N)=O P40179 [0,2,0,0,0,0|2,0,0]=4 303 B6R0.4 C=CCCC(=O)O P37823 [0,2,0,0,0,0|1,0,0]=3 304 B6R0.4 C=CCCC(N)=O P5022 [0,2,0,0,0,0|2,0,0]=4 305 B6R0.4 C=C\C=C/C(=O)O P41118 [0,2,0,0,0,0|1,0,1]=4 306 B6R0.4 CC(=O)CCCCl C68599 [0,2,0,0,0,0|2,0,0]=4 307 B6R0.4 CC(=O)NCCN A68626 [0,2,0,0,0,0|1,0,0]=3 308 B6R0.4 CC(=O)NCCO H68625 [0,2,0,0,0,0|2,0,0]=4 309 B6R0.4 CC(=O)OCCBr B67892 [0,2,0,0,0,0|2,0,0]=4 310 B6R0.4 CCCCC(=O)[O-] S38573 [0,2,0,0,0,0|1,0,1]=4 311 B6R0.4 CCCOC(N)=O P40264 [0,2,0,0,0,0|2,0,0]=4 312 B6R0.4 CNCCC(=O)O M40350 [0,2,0,0,0,0|0,0,0]=2 313 B6R0.4 COCCC(=O)O M40255 [0,2,0,0,0,0|1,0,0]=3 314 B6R0.4 N#CCCC(=O)O C69146 [0,2,0,0,0,0|0,0,1]=3 315 B6R0.4 NCCCC(N)=O A40304 [0,2,0,0,0,0|1,0,0]=3 316 B6R0.4 O=C(O)CCCBr B39154 [0,2,0,0,0,0|1,0,0]=3 317 B6R0.4 O=C(O)CCCCl C40232 [0,2,0,0,0,0|1,0,0]=3 318 B6R0.4 O=C(O)\C=C\CBr B37272 [0,2,0,0,0,0|1,0,0]=3 319 B6R0.5 CC(C)(O)CCN A61563 [0,2,0,0,0,0|1,0,1]=4 320 B6R0.5 CNCC(C)(C)O M40445 [0,2,0,0,0,0|1,0,1]=4 321 B6R0.5 CS(=O)(=O)CCN M37292 [0,2,0,0,0,0|1,0,1]=4 322 B6R0.5 NCCS(N)(=O)=O A39798 [0,2,0,0,0,0|1,0,1]=4 323 B6R0.5 O=P(O)(O)CCBr B39783 [0,2,0,0,0,0|2,0,0]=4 324 B6R0.5 O=S(=O)(O)CCO H69249 [0,2,0,0,0,0|2,0,0]=4 325 B6R0.8 CCS(=O)(=O)OC M39889 [0,2,0,0,0,0|2,0,0]=4 326 B6R0.8 COC(C)(C)CN M6043 [0,2,0,0,0,0|1,0,1]=4 327 B6R0.8 NCC(F)(F)CO A20407 [0,2,0,0,0,0|1,0,1]=4 328 B6R0.9 COC(CN)OC D39146 [0,2,0,0,0,0|0,0,2]=4 329 B6R0.7 CC(C)(Br)C(N)=O B38472 [0,2,0,0,0,0|2,0,0]=4 330 B6R0.7 CC(C)(C)C(=O)[O-] P36605 [0,2,0,0,0,0|1,0,1]=4 331 B6R0.7 CC(C)(C)C(=O)[O-] S41305 [0,2,0,0,0,0|1,0,1]=4 332 B6R0.7 CC(C)(C)C(N)=O T40403 [0,2,0,0,0,0|2,0,0]=4 333 B6R0.7 CC(C)(F)C(=O)O F60900 [0,2,0,0,0,0|1,0,0]=3 334 B6R0.7 CC(C)(O)C(N)=O H40266 [0,2,0,0,0,0|2,0,0]=4 335 B6R0.7 CC(F)(F)C(=O)O D39849 [0,2,0,0,0,0|1,0,0]=3 336 B6R0.7 N=C(N)S(=O)(=O)O A39759 [0,2,0,0,0,0|1,0,1]=4 337 B6R0.7 NC(=O)C(F)(F)F T69114 [0,2,0,0,0,0|2,0,0]=4 338 B6R0.7 O=C(O)C(F)(F)Br B39790 [0,2,0,0,0,0|1,0,0]=3 339 B6R0.7 O=C(O)C(F)(F)F E20763 [0,2,0,0,0,0|1,0,0]=3 340 B6R0.7 O=C(O)C(F)(F)F F60389 [0,2,0,0,0,0|1,0,0]=3 341 B6R0.7 O=C(O)C(F)(F)F F60468 [0,2,0,0,0,0|1,0,0]=3 342 B6R0.7 O=C(O)C(F)(F)F M20739 [0,2,0,0,0,0|1,0,0]=3 343 B6R0.7 O=C([O-])C(F)(F)Br P39793 [0,2,0,0,0,0|1,0,1]=4 344 B6R0.7 O=C([O-])C(F)(F)Cl S64975 [0,2,0,0,0,0|1,0,1]=4 345 B6R0.7 O=C([O-])C(F)(F)F P67834 [0,2,0,0,0,0|1,0,1]=4 346 B6R0.7 O=C([O-])C(F)(F)F S67853 [0,2,0,0,0,0|1,0,1]=4 347 B4R1.1 C1CNC1 A1584 [1,0,0,1,0,0|1,0,1]=4 348 B4R1.1 C1CNC1 A31833 [1,0,0,1,0,0|1,0,1]=4 349 B4R1.2 C[C@@H]1CN1 M6947 [1,0,0,1,0,0|1,0,1]=4 350 B4R1.2 C[C@H]1CN1 M6944 [1,0,0,1,0,0|1,0,1]=4 351 B4R1.2 OC1CC1 C21681 [1,0,0,1,0,0|1,0,1]=4 352 B6R1.2 O=C1C=CCC1 C26583 [0,1,0,1,0,0|2,0,0]=4 353 B6R1.2 O=C1C=CCO1 F5673 [0,1,0,1,0,0|1,0,1]=4 354 B6R1.2 O=C1C=CNN1 P32282 [0,1,0,1,0,0|1,0,1]=4 355 B6R1.2 O=C1CC=CC1 C19712 [0,1,0,1,0,0|2,0,0]=4 356 B6R1.2 O=C1CC=NN1 P39834 [0,1,0,1,0,0|1,0,1]=4 357 B6R1.2 O=C1CCNC1 P0198 [0,1,0,1,0,0|1,0,0]=3 358 B6R1.2 O=C1CCNN1 P39917 [0,1,0,1,0,0|1,0,0]=3 359 B6R1.2 O=C1CCOC1 X0391 [0,1,0,1,0,0|1,0,0]=3 360 B6R1.2 O=C1CCSC1 D10906 [0,1,0,1,0,0|1,1,0]=4 361 B6R1.2 O=C1NC=CO1 X39828 [0,1,0,1,0,0|1,0,1]=4 362 B6R1.2 O=C1NCCN1 K62398 [0,1,0,1,0,0|2,0,0]=4 363 B6R1.2 O=C1NCCS1 T39859 [0,1,0,1,0,0|1,1,0]=4 364 B6R1.2 OC1=CNN=C1 P61602 [0,1,0,1,0,0|1,0,1]=4 365 B6R1.2 OC1=NNC=C1 P24482 [0,1,0,1,0,0|1,0,1]=4 366 B6R1.2 O[C@@H]1CCNC1 H7458 [0,1,0,1,0,0|1,0,1]=4 367 B6R1.2 O[C@@H]1CCNC1 P4643 [0,1,0,1,0,0|1,0,1]=4 368 B6R1.2 O[C@H]1CCNC1 H0275 [0,1,0,1,0,0|1,0,1]=4 369 B6R1.2 O[C@H]1CCNC1 H7496 [0,1,0,1,0,0|1,0,1]=4 370 B6R1.2 O[C@H]1CCNC1 P0679 [0,1,0,1,0,0|1,0,1]=4 371 B6R1.2 O[C@H]1CNOC1 K39924 [0,1,0,1,0,0|0,0,2]=4 372 B6R1.5 CC1CC(=O)C1 M17286 [0,1,0,1,0,0|2,0,0]=4 373 B6R1.5 CN1CC(O)C1 H0109 [0,1,0,1,0,0|1,0,1]=4 374 B6R1.5 NC1CC(=O)C1 A0660 [0,1,0,1,0,0|1,0,0]=3 375 B6R1.5 NC1CC(O)C1 A0319 [0,1,0,1,0,0|1,0,1]=4 376 B6R1.5 NC1CC(O)C1 A23779 [0,1,0,1,0,0|1,0,1]=4 377 B6R1.5 N[C@H]1C[C@@H](O)C1 A0711 [0,1,0,1,0,0|1,0,1]=4 378 B6R1.5 N[C@H]1C[C@@H](O)C1 A15550 [0,1,0,1,0,0|1,0,1]=4 379 B6R1.5 N[C@H]1C[C@H](O)C1 A0712 [0,1,0,1,0,0|1,0,1]=4 380 B6R1.5 N[C@H]1C[C@H](O)C1 SB8170 [0,1,0,1,0,0|1,0,1]=4 381 B6R1.5 O=C1CC(Br)C1 B8012 [0,1,0,1,0,0|2,0,0]=4 382 B6R1.5 O=C1CC(F)C1 F13109 [0,1,0,1,0,0|2,0,0]=4 383 B6R1.5 O=C1CC(O)C1 H10121 [0,1,0,1,0,0|2,0,0]=4 384 B6R1.10 CC1(O)CNC1 H0307 [0,1,0,1,0,0|1,0,1]=4 385 B6R1.11 O=C(O)C1CC1 C69104 [0,1,0,1,0,0|1,0,0]=3 386 B6R1.4 C[C@@H]1NC[C@@H]1O M60046 [0,1,0,1,0,0|1,0,1]=4 387 B6R1.4 C[C@@H]1OCC1=O M61882 [0,1,0,1,0,0|1,0,0]=3 388 B6R1.4 C[C@H]1COC1=O M6342 [0,1,0,1,0,0|1,0,0]=3 389 B6R1.4 N[C@@H]1CNC1=O A60450 [0,1,0,1,0,0|1,0,0]=3 390 B6R1.4 N[C@H]1CNC1=O A39918 [0,1,0,1,0,0|1,0,0]=3 391 B6R1.6 COC1CNC1 M0107 [0,1,0,1,0,0|1,0,1]=4 392 B6R1.6 NCC1COC1 O5691 [0,1,0,1,0,0|1,0,1]=4 393 B6R1.6 NC[C@H]1CCO1 X6187 [0,1,0,1,0,0|1,0,1]=4 394 B6R1.6 OCC1CNC1 A5874 [0,1,0,1,0,0|1,0,1]=4 395 B6R1.6 OCC1CNC1 H12177 [0,1,0,1,0,0|1,0,1]=4 396 B6R1.7 NCC1(O)CC1 A13658 [0,1,0,1,0,0|1,0,1]=4