0 B4R0.1 C#CC(C)=O P41295 [0,0,0,0,0,0|1,0,1]=2 1 B4R0.1 C#CC(C)N P51445 [0,0,0,0,0,0|2,0,2]=4 2 B4R0.1 C#CC(N)=O O30795 [0,0,0,0,0,0|2,0,1]=3 3 B4R0.1 C#C[C@@H](C)N Q52993 [0,0,0,0,0,0|2,0,2]=4 4 B4R0.1 C#C[C@H](C)O Q52831 [0,0,0,0,0,0|1,0,3]=4 5 B4R0.1 C=C(C)CN P39039 [0,0,0,0,0,0|3,0,0]=3 6 B4R0.1 CC(=O)CN P45193 [0,0,0,0,0,0|2,0,0]=2 7 B4R0.1 CC(Br)CO O34000 [0,0,0,0,0,0|3,0,1]=4 8 B4R0.1 CC(C)NO O30196 [0,0,0,0,0,0|3,0,1]=4 9 B4R0.1 CC(N)CS L19436 [0,0,0,0,0,0|3,0,1]=4 10 B4R0.1 CC(S)CN L19389 [0,0,0,0,0,0|2,1,1]=4 11 B4R0.1 C[C@@H](Cl)CO 10058 [0,0,0,0,0,0|3,0,1]=4 12 B3R0.1 CCNN H-8579 [1,0,0,0,0,0|2,0,1]=4 13 B3R0.1 CCNN O31940 [1,0,0,0,0,0|2,0,1]=4 14 B3R0.2 CC(=O)[O-] P38729 [1,0,0,0,0,0|0,0,1]=2 15 B3R0.2 CC(=O)[O-] P40879 [1,0,0,0,0,0|0,0,1]=2 16 B3R0.2 C[PH](C)=O O30537 [1,0,0,0,0,0|1,0,0]=2 17 B3R0.2 N=C(N)N 10428 [1,0,0,0,0,0|3,0,0]=4 18 B5R0.1 C=C(C)CON P51484 [0,1,0,0,0,0|2,0,0]=3 19 B5R0.1 CC(N)CCO P39048 [0,1,0,0,0,0|2,0,1]=4 20 B5R0.1 CC(O)CCN M22972 [0,1,0,0,0,0|1,0,2]=4 21 B5R0.1 CC(O)CON M15150 [0,1,0,0,0,0|1,0,2]=4 22 B5R0.1 CCC[C@H](C)N I-9318 [0,1,0,0,0,0|2,0,1]=4 23 B5R0.1 CNCC(C)O P40721 [0,1,0,0,0,0|1,0,2]=4 24 B5R0.1 CNC[C@@H](C)O P41738 [0,1,0,0,0,0|1,0,2]=4 25 B5R0.1 CNC[C@H](C)O P36531 [0,1,0,0,0,0|1,0,2]=4 26 B5R0.1 COCC(=N)N O34478 [0,1,0,0,0,0|2,0,0]=3 27 B5R0.1 COCC(C)Br O32164 [0,1,0,0,0,0|1,0,1]=3 28 B5R0.1 C[C@@H](N)CCO F-4752 [0,1,0,0,0,0|2,0,1]=4 29 B5R0.1 C[C@H](N)CCO F-4570 [0,1,0,0,0,0|2,0,1]=4 30 B5R0.1 O=C(O)CCF A-698 [0,1,0,0,0,0|2,0,0]=3 31 B5R0.3 C#CC(=O)NC L19171 [0,1,0,0,0,0|1,0,1]=3 32 B5R0.3 C=CC(C)ON P51545 [0,1,0,0,0,0|2,0,1]=4 33 B5R0.3 CCC(C)NN O30637 [0,1,0,0,0,0|2,0,1]=4 34 B5R0.3 CNC(=O)CBr P38653 [0,1,0,0,0,0|1,0,0]=2 35 B5R0.3 CNC(=O)CN P37877 [0,1,0,0,0,0|1,0,0]=2 36 B5R0.3 CNC(=O)CO P37539 [0,1,0,0,0,0|1,0,0]=2 37 B5R0.3 CNC(C)CO M23268 [0,1,0,0,0,0|1,0,2]=4 38 B5R0.3 CN[C@@H](C)CO P38191 [0,1,0,0,0,0|1,0,2]=4 39 B5R0.3 CN[C@H](C)CO P41018 [0,1,0,0,0,0|1,0,2]=4 40 B5R0.3 COC(=N)CCl P36514 [0,1,0,0,0,0|1,0,0]=2 41 B5R0.3 COC(C)CN P36510 [0,1,0,0,0,0|1,0,1]=3 42 B5R0.4 CNS(N)(=O)=O O32727 [0,1,0,0,0,0|3,0,0]=4 43 B5R0.5 C=C(C)B(O)O P51397 [0,1,0,0,0,0|3,0,0]=4 44 B5R0.5 C=C(F)C(=O)O P51526 [0,1,0,0,0,0|2,0,1]=4 45 B5R0.5 CC(C)S(N)=O O29745 [0,1,0,0,0,0|3,0,0]=4 46 B5R0.5 CC(Cl)C(=N)N L21176 [0,1,0,0,0,0|3,0,0]=4 47 B5R0.5 CC(N)C(C)O P38125 [0,1,0,0,0,0|1,0,2]=4 48 B5R0.5 CC(N)C(N)=O P37963 [0,1,0,0,0,0|2,0,0]=3 49 B5R0.5 CC(O)C(N)=O P39940 [0,1,0,0,0,0|2,0,0]=3 50 B5R0.5 C[C@@H](O)C(=N)N P38252 [0,1,0,0,0,0|3,0,0]=4 51 B5R0.5 C[C@@H](O)C(N)=O P37171 [0,1,0,0,0,0|2,0,0]=3 52 B5R0.5 C[C@H](O)C(=N)N P41718 [0,1,0,0,0,0|3,0,0]=4 53 B5R1.2 C=C1CCC1 P49771 [0,0,0,1,0,0|2,0,0]=3 54 B5R1.2 C=C1COC1 Q53034 [0,0,0,1,0,0|3,0,0]=4 55 B5R1.2 CC1CCN1 M22690 [0,0,0,1,0,0|2,0,1]=4 56 B5R1.2 CC1CCN1 P44577 [0,0,0,1,0,0|2,0,1]=4 57 B5R1.2 CC1CCO1 Q53239 [0,0,0,1,0,0|1,0,1]=3 58 B5R1.2 C[C@@H]1CCN1 P45172 [0,0,0,1,0,0|2,0,1]=4 59 B5R1.2 C[C@@H]1CCO1 Q53238 [0,0,0,1,0,0|1,0,1]=3 60 B5R1.2 C[C@H]1CCN1 P44797 [0,0,0,1,0,0|2,0,1]=4 61 B5R1.2 C[C@H]1CCO1 Q53237 [0,0,0,1,0,0|1,0,1]=3 62 B5R1.2 IC1CCC1 L21363 [0,0,0,1,0,0|2,0,1]=4 63 B5R1.2 NC1CCC1 P45382 [0,0,0,1,0,0|2,0,1]=4 64 B5R1.2 O=C1CCN1 P35040 [0,0,0,1,0,0|1,0,0]=2 65 B5R1.2 O=C1CNC1 C-2452 [0,0,0,1,0,0|2,0,0]=3 66 B5R1.2 O=C1COC1 A-880 [0,0,0,1,0,0|2,0,0]=3 67 B5R1.2 O=C1CSC1 A-895 [0,0,0,1,0,0|2,0,0]=3 68 B5R1.3 CNC1CC1 G-6453 [0,0,0,1,0,0|2,0,1]=4 69 B5R1.5 CC1(Br)CC1 L14741 [0,0,0,1,0,0|2,0,1]=4 70 B5R1.5 CC1(N)CC1 F-4521 [0,0,0,1,0,0|2,0,1]=4 71 B5R1.5 CC1(O)CC1 F-4583 [0,0,0,1,0,0|1,0,2]=4 72 B2R0.1 O=[Pt]=O L21549 [2,0,0,0,0,0|1,0,1]=4 73 B4R0.2 C#COCC P35055 [1,1,0,0,0,0|0,0,2]=4 74 B4R0.2 C=CCCN L22153 [1,1,0,0,0,0|1,0,1]=4 75 B4R0.2 CC#CCBr P38739 [1,1,0,0,0,0|1,0,1]=4 76 B4R0.2 CNCCBr O34465 [1,1,0,0,0,0|1,0,1]=4 77 B4R0.2 COCC=O F-4461 [1,1,0,0,0,0|0,0,0]=2 78 B4R0.2 COCCI O28025 [1,1,0,0,0,0|0,0,1]=3 79 B4R0.2 CSCCBr O31085 [1,1,0,0,0,0|0,1,1]=4 80 B4R0.2 CSCCN P36563 [1,1,0,0,0,0|0,1,1]=4 81 B4R0.3 CP(C)(=O)[O-] L20273 [1,1,0,0,0,0|1,0,0]=3 82 B6R0.1 CCC(=O)CC#N P38761 [0,2,0,0,0,0|1,0,0]=3 83 B6R0.1 CCNC(=O)CN P39222 [0,2,0,0,0,0|1,0,0]=3 84 B6R0.1 CCNC(=O)CO O31312 [0,2,0,0,0,0|1,0,0]=3 85 B6R0.1 CCNC(=O)NC M15284 [0,2,0,0,0,0|1,0,0]=3 86 B6R0.1 CCOC(=N)CCl P38507 [0,2,0,0,0,0|1,0,0]=3 87 B6R0.1 CNC(=O)CCCl P38167 [0,2,0,0,0,0|1,0,0]=3 88 B6R0.1 CNC(=O)CCN P37692 [0,2,0,0,0,0|1,0,0]=3 89 B6R0.1 CNCC(=O)NC P37691 [0,2,0,0,0,0|1,0,0]=3 90 B6R0.1 CNCC(=O)NC P38046 [0,2,0,0,0,0|1,0,0]=3 91 B6R0.2 CC(=O)NC(C)C P50955 [0,2,0,0,0,0|1,0,0]=3 92 B6R0.2 CC(O)CC(=O)O P38963 [0,2,0,0,0,0|2,0,0]=4 93 B6R0.2 CN(C)CC(N)=O P36935 [0,2,0,0,0,0|2,0,0]=4 94 B6R0.2 C[C@@H](N)CC(=O)O P38442 [0,2,0,0,0,0|2,0,0]=4 95 B6R0.2 C[C@@H](N)CC(=O)O Q68956 [0,2,0,0,0,0|2,0,0]=4 96 B6R0.2 C[C@@H](O)CC(=O)O P36990 [0,2,0,0,0,0|2,0,0]=4 97 B6R0.2 C[C@H](N)CC(=O)O P38443 [0,2,0,0,0,0|2,0,0]=4 98 B6R0.2 C[C@H](O)CC(=O)O P37046 [0,2,0,0,0,0|2,0,0]=4 99 B6R0.3 C#CC(=O)N(C)C L19965 [0,2,0,0,0,0|1,0,1]=4 100 B6R0.3 C=C[C@@H](C)C(=O)O H-8974 [0,2,0,0,0,0|2,0,0]=4 101 B6R0.3 C=C[C@H](C)C(=O)O H-8989 [0,2,0,0,0,0|2,0,0]=4 102 B6R0.3 CCC(N)C(N)=O P35312 [0,2,0,0,0,0|2,0,0]=4 103 B6R0.3 CC[C@@H](Br)C(=O)O P45858 [0,2,0,0,0,0|2,0,0]=4 104 B6R0.3 CC[C@@H](O)C(=O)O P40022 [0,2,0,0,0,0|2,0,0]=4 105 B6R0.3 CC[C@H](Br)C(=O)O P45751 [0,2,0,0,0,0|2,0,0]=4 106 B6R0.3 CC[C@H](O)C(=O)O P38746 [0,2,0,0,0,0|2,0,0]=4 107 B6R0.3 CN(C)C(=O)CN P36418 [0,2,0,0,0,0|1,0,0]=3 108 B6R0.3 CNC(=O)C(C)N P38407 [0,2,0,0,0,0|1,0,0]=3 109 B6R0.3 CNC(=O)[C@@H](C)N P37080 [0,2,0,0,0,0|1,0,0]=3 110 B6R0.3 CNC(=O)[C@H](C)N P37082 [0,2,0,0,0,0|1,0,0]=3 111 B6R0.3 CNC(C)C(N)=O P41317 [0,2,0,0,0,0|1,0,1]=4 112 B6R0.3 CO[C@@H](C)C(=O)O I-9183 [0,2,0,0,0,0|0,0,1]=3 113 B6R0.3 C[C@@H](CN)C(=O)O Q69056 [0,2,0,0,0,0|2,0,0]=4 114 B6R0.3 C[C@@H](CN)C(=O)O Q69059 [0,2,0,0,0,0|2,0,0]=4 115 B6R0.3 C[C@H](CN)C(=O)O Q69061 [0,2,0,0,0,0|2,0,0]=4 116 B6R0.3 C[C@H](CN)C(=O)O Q69064 [0,2,0,0,0,0|2,0,0]=4 117 B6R0.3 C[C@H](CO)C(=O)O 10021 [0,2,0,0,0,0|2,0,0]=4 118 B6R0.3 C\C=C(/F)C(=O)O F-4310 [0,2,0,0,0,0|2,0,0]=4 119 B6R0.3 C\C=C(\C)B(O)O O32816 [0,2,0,0,0,0|1,0,1]=4 120 B6R0.3 NCC(N)C(=O)O P37494 [0,2,0,0,0,0|2,0,0]=4 121 B6R0.3 NCC(O)C(=O)O O28965 [0,2,0,0,0,0|2,0,0]=4 122 B6R0.3 NC[C@@H](O)C(=O)O 10685 [0,2,0,0,0,0|2,0,0]=4 123 B6R0.3 NC[C@H](N)C(=O)O P40075 [0,2,0,0,0,0|2,0,0]=4 124 B6R0.4 C#CCNC(C)=O P36776 [0,2,0,0,0,0|1,0,0]=3 125 B6R0.4 C#CCOC(C)C O29863 [0,2,0,0,0,0|1,0,1]=4 126 B6R0.4 C#CCOC(N)=O O30954 [0,2,0,0,0,0|1,0,0]=3 127 B6R0.4 CCNCC(=O)O P37534 [0,2,0,0,0,0|2,0,0]=4 128 B6R0.4 CCNCC(N)=O P36580 [0,2,0,0,0,0|2,0,0]=4 129 B6R0.4 CNCCC(=O)O P36779 [0,2,0,0,0,0|2,0,0]=4 130 B6R0.4 CNCCC(=O)O P39205 [0,2,0,0,0,0|2,0,0]=4 131 B6R0.4 CNCCC(N)=O P37896 [0,2,0,0,0,0|2,0,0]=4 132 B6R0.4 O=C(O)\C=C\CBr P41388 [0,2,0,0,0,0|2,0,0]=4 133 B6R0.5 COCC(C)(C)N P39356 [0,2,0,0,0,0|1,0,1]=4 134 B6R0.5 CS(=O)(=O)CCBr H-8028 [0,2,0,0,0,0|2,0,0]=4 135 B6R0.5 CS(=O)(=O)CCCl O31078 [0,2,0,0,0,0|2,0,0]=4 136 B6R0.5 CS(=O)(=O)CCN P43261 [0,2,0,0,0,0|2,0,0]=4 137 B6R0.8 COC(C)(C)CN P35337 [0,2,0,0,0,0|1,0,1]=4 138 B6R0.7 CC(C)(N)C(N)=O P40473 [0,2,0,0,0,0|2,0,0]=4 139 B4R1.1 C1CNC1 C-3559 [1,0,0,1,0,0|1,0,1]=4 140 B6R1.2 BrC1CCOC1 C-3309 [0,1,0,1,0,0|1,0,1]=4 141 B6R1.2 CC1=COC=C1 10706 [0,1,0,1,0,0|1,0,1]=4 142 B6R1.2 CC1=COC=N1 M15472 [0,1,0,1,0,0|1,0,1]=4 143 B6R1.2 FC1=CCNC1 Q63558 [0,1,0,1,0,0|2,0,0]=4 144 B6R1.2 IC1=COCC1 Q53484 [0,1,0,1,0,0|1,0,0]=3 145 B6R1.2 IC1CCOC1 C-3308 [0,1,0,1,0,0|1,0,1]=4 146 B6R1.2 I[C@@H]1CCOC1 G-5348 [0,1,0,1,0,0|1,0,1]=4 147 B6R1.2 I[C@H]1CCOC1 G-5349 [0,1,0,1,0,0|1,0,1]=4 148 B6R1.2 NC1CCOC1 B-1171 [0,1,0,1,0,0|1,0,1]=4 149 B6R1.2 NC1CCOC1 P39935 [0,1,0,1,0,0|1,0,1]=4 150 B6R1.2 N[C@@H]1CCOC1 F-4072 [0,1,0,1,0,0|1,0,1]=4 151 B6R1.2 N[C@@H]1CCOC1 G-5144 [0,1,0,1,0,0|1,0,1]=4 152 B6R1.2 N[C@H]1CCOC1 F-4071 [0,1,0,1,0,0|1,0,1]=4 153 B6R1.2 N[C@H]1CCOC1 G-5145 [0,1,0,1,0,0|1,0,1]=4 154 B6R1.2 O=C1CCNC1 C-2247 [0,1,0,1,0,0|1,0,0]=3 155 B6R1.2 O=C1CCNC1 S72535 [0,1,0,1,0,0|1,0,0]=3 156 B6R1.2 O=C1CCOC1 B-1767 [0,1,0,1,0,0|0,0,0]=2 157 B6R1.2 O=C1CCSC1 G-7753 [0,1,0,1,0,0|0,1,0]=3 158 B6R1.2 OC1CCOC1 C-3328 [0,1,0,1,0,0|0,0,2]=4 159 B6R1.2 O[C@@H]1CCOC1 G-5347 [0,1,0,1,0,0|0,0,2]=4 160 B6R1.2 O[C@H]1CCOC1 G-6766 [0,1,0,1,0,0|0,0,2]=4 161 B6R1.2 S=C1NCCO1 O31137 [0,1,0,1,0,0|0,1,0]=3 162 B6R1.5 C=C1CC(N)C1 P48610 [0,1,0,1,0,0|2,0,0]=4 163 B6R1.5 C=C1CC(O)C1 P45320 [0,1,0,1,0,0|2,0,0]=4 164 B6R1.5 CC1CC(=O)C1 L18001 [0,1,0,1,0,0|1,0,0]=3 165 B6R1.5 CN1CC(=O)C1 L18430 [0,1,0,1,0,0|1,0,0]=3 166 B6R1.5 CN1CC(=O)C1 P49738 [0,1,0,1,0,0|1,0,0]=3 167 B6R1.5 NC1CC(=O)C1 C-3677 [0,1,0,1,0,0|1,0,0]=3 168 B6R1.5 NC1CC(=O)C1 P44186 [0,1,0,1,0,0|1,0,0]=3 169 B6R1.5 O=C1CC(Br)C1 G-6311 [0,1,0,1,0,0|1,0,0]=3 170 B6R1.5 O=C1CC(F)C1 H-8760 [0,1,0,1,0,0|1,0,0]=3 171 B6R1.5 O=C1CC(O)C1 F-4733 [0,1,0,1,0,0|1,0,0]=3 172 B6R1.10 CC1(I)COC1 Q55935 [0,1,0,1,0,0|1,0,1]=4 173 B6R1.10 CC1(N)COC1 C-2450 [0,1,0,1,0,0|1,0,1]=4 174 B6R1.10 CC1(N)COC1 C-2981 [0,1,0,1,0,0|1,0,1]=4 175 B6R1.10 CC1(O)COC1 G-6552 [0,1,0,1,0,0|0,0,2]=4 176 B6R1.4 CC1CCC1=O P47956 [0,1,0,1,0,0|1,0,0]=3 177 B6R1.4 CC1OCC1=O L18036 [0,1,0,1,0,0|0,0,1]=3 178 B6R1.4 CC1OCC1Br Q56171 [0,1,0,1,0,0|1,0,1]=4 179 B6R1.4 CC1OCC1I Q56172 [0,1,0,1,0,0|1,0,1]=4 180 B6R1.4 CC1OCC1N Q56170 [0,1,0,1,0,0|1,0,1]=4 181 B6R1.4 CC1OCC1O L18037 [0,1,0,1,0,0|0,0,2]=4 182 B6R1.4 C[C@@H]1OC[C@H]1O Q56119 [0,1,0,1,0,0|0,0,2]=4 183 B6R1.4 C[C@H]1OC[C@H]1O Q56118 [0,1,0,1,0,0|0,0,2]=4 184 B6R1.4 NN1CCC1=O P48248 [0,1,0,1,0,0|1,0,0]=3 185 B6R1.4 N[C@@H]1CNC1=O P44692 [0,1,0,1,0,0|1,0,0]=3 186 B6R1.4 N[C@@H]1CNC1=O P50494 [0,1,0,1,0,0|1,0,0]=3 187 B6R1.4 N[C@H]1CNC1=O P44185 [0,1,0,1,0,0|1,0,0]=3 188 B6R1.4 N[C@H]1CNC1=O Q52584 [0,1,0,1,0,0|1,0,0]=3 189 B6R1.4 O=C1CCC1Br P49445 [0,1,0,1,0,0|1,0,0]=3 190 B6R1.4 O=C1CCC1O P47312 [0,1,0,1,0,0|1,0,0]=3 191 B6R1.4 O=C1NCC1O P45440 [0,1,0,1,0,0|1,0,0]=3 192 B6R1.6 BrCC1CCO1 F-4066 [0,1,0,1,0,0|1,0,1]=4 193 B6R1.6 C#CC1CCO1 Q62777 [0,1,0,1,0,0|1,0,1]=4 194 B6R1.6 COC1CNC1 D-2560 [0,1,0,1,0,0|1,0,1]=4 195 B6R1.6 COC1CNC1 P44584 [0,1,0,1,0,0|1,0,1]=4 196 B6R1.6 ICC1CCO1 G-7249 [0,1,0,1,0,0|1,0,1]=4 197 B6R1.6 NCC1CCO1 F-4044 [0,1,0,1,0,0|1,0,1]=4 198 B6R1.6 NC[C@@H]1CCO1 Q56226 [0,1,0,1,0,0|1,0,1]=4 199 B6R1.6 NC[C@H]1CCO1 Q64388 [0,1,0,1,0,0|1,0,1]=4 200 B6R1.6 OCC1CCO1 F-4043 [0,1,0,1,0,0|0,0,2]=4 201 B6R1.6 OC[C@@H]1CCO1 Q56225 [0,1,0,1,0,0|0,0,2]=4 202 B6R1.6 OC[C@H]1CCO1 Q53294 [0,1,0,1,0,0|0,0,2]=4 203 B6R1.6 ON=C1CCC1 P45801 [0,1,0,1,0,0|1,0,1]=4 204 B6R1.7 C[C@@]1(CO)CO1 Q55273 [0,1,0,1,0,0|0,0,2]=4