0 B4R0.1 C#CC(C)=O P41295 [0,0,0,0,0,0|2,0,0]=2 1 B4R0.1 C#CC(C)N P51445 [0,0,0,0,0,0|3,0,1]=4 2 B4R0.1 C#CC(N)=O O30795 [0,0,0,0,0,0|3,0,0]=3 3 B4R0.1 C#C[C@@H](C)N Q52993 [0,0,0,0,0,0|3,0,1]=4 4 B4R0.1 C#C[C@H](C)O Q52831 [0,0,0,0,0,0|2,0,2]=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|2,0,1]=3 8 B4R0.1 CC(C)NO O30196 [0,0,0,0,0,0|2,0,1]=3 9 B4R0.1 CC(N)CS L19436 [0,0,0,0,0,0|2,1,1]=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|2,0,1]=3 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|2,0,0]=3 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)CON M15150 [0,1,0,0,0,0|1,0,2]=4 21 B5R0.1 COCC(=N)N O34478 [0,1,0,0,0,0|3,0,0]=4 22 B5R0.1 COCC(C)Br O32164 [0,1,0,0,0,0|2,0,1]=4 23 B5R0.1 C[C@@H](N)CCO F-4752 [0,1,0,0,0,0|2,0,1]=4 24 B5R0.1 C[C@H](N)CCO F-4570 [0,1,0,0,0,0|2,0,1]=4 25 B5R0.1 O=C(O)CCF A-698 [0,1,0,0,0,0|3,0,0]=4 26 B5R0.3 C#CC(=O)NC L19171 [0,1,0,0,0,0|2,0,0]=3 27 B5R0.3 C=CC(C)ON P51545 [0,1,0,0,0,0|2,0,1]=4 28 B5R0.3 CC(CN)CO O30604 [0,1,0,0,0,0|2,0,1]=4 29 B5R0.3 CNC(=O)CBr P38653 [0,1,0,0,0,0|2,0,0]=3 30 B5R0.3 CNC(=O)CN P37877 [0,1,0,0,0,0|2,0,0]=3 31 B5R0.3 CNC(=O)CO P37539 [0,1,0,0,0,0|1,0,0]=2 32 B5R0.3 CNC(C)CO M23268 [0,1,0,0,0,0|2,0,1]=4 33 B5R0.3 CN[C@@H](C)CO P38191 [0,1,0,0,0,0|2,0,1]=4 34 B5R0.3 CN[C@H](C)CO P41018 [0,1,0,0,0,0|2,0,1]=4 35 B5R0.3 COC(=N)CCl P36514 [0,1,0,0,0,0|2,0,0]=3 36 B5R0.3 COC(C)CN P36510 [0,1,0,0,0,0|2,0,1]=4 37 B5R0.3 NC[C@@H](F)CO L22313 [0,1,0,0,0,0|2,0,1]=4 38 B5R0.3 NC[C@H](F)CO O33576 [0,1,0,0,0,0|2,0,1]=4 39 B5R0.4 CC(C)(F)CO P45778 [0,1,0,0,0,0|2,0,1]=4 40 B5R0.5 C=C(C)B(O)O P51397 [0,1,0,0,0,0|2,0,0]=3 41 B5R0.5 C=C(F)C(=O)O P51526 [0,1,0,0,0,0|2,0,1]=4 42 B5R0.5 CC(N)C(C)O P38125 [0,1,0,0,0,0|2,0,1]=4 43 B5R0.5 CC(N)C(N)=O P37963 [0,1,0,0,0,0|3,0,0]=4 44 B5R0.5 CC(O)C(N)=O P39940 [0,1,0,0,0,0|2,0,0]=3 45 B5R0.5 C[C@@H](O)C(=N)N P38252 [0,1,0,0,0,0|3,0,0]=4 46 B5R0.5 C[C@@H](O)C(N)=O P37171 [0,1,0,0,0,0|2,0,0]=3 47 B5R0.5 C[C@H](O)C(=N)N P41718 [0,1,0,0,0,0|3,0,0]=4 48 B5R1.2 BrC1COC1 C-2448 [0,0,0,1,0,0|2,0,1]=4 49 B5R1.2 C=C1CCC1 P49771 [0,0,0,1,0,0|3,0,0]=4 50 B5R1.2 C=C1COC1 Q53034 [0,0,0,1,0,0|2,0,0]=3 51 B5R1.2 CC1CCO1 Q53239 [0,0,0,1,0,0|2,0,1]=4 52 B5R1.2 C[C@@H]1CCO1 Q53238 [0,0,0,1,0,0|2,0,1]=4 53 B5R1.2 C[C@H]1CCO1 Q53237 [0,0,0,1,0,0|2,0,1]=4 54 B5R1.2 ClC1COC1 L21610 [0,0,0,1,0,0|2,0,1]=4 55 B5R1.2 IC1COC1 C-2449 [0,0,0,1,0,0|2,0,1]=4 56 B5R1.2 NC1COC1 C-2472 [0,0,0,1,0,0|2,0,1]=4 57 B5R1.2 NC1COC1 O31926 [0,0,0,1,0,0|2,0,1]=4 58 B5R1.2 O=C1CCN1 P35040 [0,0,0,1,0,0|2,0,0]=3 59 B5R1.2 O=C1CNC1 C-2452 [0,0,0,1,0,0|2,0,0]=3 60 B5R1.2 O=C1COC1 A-880 [0,0,0,1,0,0|1,0,0]=2 61 B5R1.2 O=C1CSC1 A-895 [0,0,0,1,0,0|1,1,0]=3 62 B5R1.2 OC1COC1 B-1102 [0,0,0,1,0,0|1,0,2]=4 63 B5R1.2 SC1COC1 G-6845 [0,0,0,1,0,0|1,1,1]=4 64 B2R0.1 O=[Pt]=O L21549 [2,0,0,0,0,0|1,0,1]=4 65 B4R0.2 C#COCC P35055 [1,1,0,0,0,0|1,0,1]=4 66 B4R0.2 COCC=O F-4461 [1,1,0,0,0,0|1,0,0]=3 67 B4R0.2 COCCI O28025 [1,1,0,0,0,0|1,0,1]=4 68 B4R0.3 CP(C)(=O)[O-] L20273 [1,1,0,0,0,0|1,0,1]=4 69 B6R0.1 CCC(=O)CC#N P38761 [0,2,0,0,0,0|2,0,0]=4 70 B6R0.1 CCNC(=O)CN P39222 [0,2,0,0,0,0|2,0,0]=4 71 B6R0.1 CCNC(=O)CO O31312 [0,2,0,0,0,0|1,0,0]=3 72 B6R0.1 CCNC(=O)NC M15284 [0,2,0,0,0,0|2,0,0]=4 73 B6R0.1 CCOC(=N)CCl P38507 [0,2,0,0,0,0|2,0,0]=4 74 B6R0.1 CNC(=O)CCCl P38167 [0,2,0,0,0,0|2,0,0]=4 75 B6R0.1 CNC(=O)CCN P37692 [0,2,0,0,0,0|2,0,0]=4 76 B6R0.1 CNCC(=O)NC P37691 [0,2,0,0,0,0|2,0,0]=4 77 B6R0.1 CNCC(=O)NC P38046 [0,2,0,0,0,0|2,0,0]=4 78 B6R0.2 CC(=O)NC(C)C P50955 [0,2,0,0,0,0|2,0,0]=4 79 B6R0.2 CC(O)CC(=O)O P38963 [0,2,0,0,0,0|2,0,0]=4 80 B6R0.2 C[C@@H](O)CC(=O)O P36990 [0,2,0,0,0,0|2,0,0]=4 81 B6R0.2 C[C@H](O)CC(=O)O P37046 [0,2,0,0,0,0|2,0,0]=4 82 B6R0.3 C#CC(=O)N(C)C L19965 [0,2,0,0,0,0|2,0,0]=4 83 B6R0.3 CC[C@@H](O)C(=O)O P40022 [0,2,0,0,0,0|2,0,0]=4 84 B6R0.3 CC[C@H](O)C(=O)O P38746 [0,2,0,0,0,0|2,0,0]=4 85 B6R0.3 CN(C)C(=O)CN P36418 [0,2,0,0,0,0|2,0,0]=4 86 B6R0.3 CNC(=O)C(C)N P38407 [0,2,0,0,0,0|2,0,0]=4 87 B6R0.3 CNC(=O)[C@@H](C)N P37080 [0,2,0,0,0,0|2,0,0]=4 88 B6R0.3 CNC(=O)[C@H](C)N P37082 [0,2,0,0,0,0|2,0,0]=4 89 B6R0.3 CO[C@@H](C)C(=O)O I-9183 [0,2,0,0,0,0|1,0,1]=4 90 B6R0.3 C[C@H](CO)C(=O)O 10021 [0,2,0,0,0,0|1,0,1]=4 91 B6R0.3 C\C=C(/F)C(=O)O F-4310 [0,2,0,0,0,0|2,0,0]=4 92 B6R0.3 C\C=C(\C)B(O)O O32816 [0,2,0,0,0,0|2,0,0]=4 93 B6R0.3 NCC(O)C(=O)O O28965 [0,2,0,0,0,0|2,0,0]=4 94 B6R0.3 NC[C@@H](O)C(=O)O 10685 [0,2,0,0,0,0|2,0,0]=4 95 B6R0.4 C#CCNC(C)=O P36776 [0,2,0,0,0,0|2,0,0]=4 96 B6R0.4 C#CCOC(N)=O O30954 [0,2,0,0,0,0|2,0,0]=4 97 B4R1.2 OC1CC1 L13591 [1,0,0,1,0,0|1,0,1]=4 98 B6R1.2 CC1=COC=C1 10706 [0,1,0,1,0,0|2,0,0]=4 99 B6R1.2 CC1=COC=N1 M15472 [0,1,0,1,0,0|2,0,0]=4 100 B6R1.2 IC1=COCC1 Q53484 [0,1,0,1,0,0|2,0,0]=4 101 B6R1.2 O=C1CCNC1 C-2247 [0,1,0,1,0,0|2,0,0]=4 102 B6R1.2 O=C1CCNC1 S72535 [0,1,0,1,0,0|2,0,0]=4 103 B6R1.2 O=C1CCOC1 B-1767 [0,1,0,1,0,0|1,0,0]=3 104 B6R1.2 O=C1CCSC1 G-7753 [0,1,0,1,0,0|1,1,0]=4 105 B6R1.2 S=C1NCCO1 O31137 [0,1,0,1,0,0|1,1,0]=4 106 B6R1.5 C=C1CC(O)C1 P45320 [0,1,0,1,0,0|2,0,0]=4 107 B6R1.5 CC1CC(=O)C1 L18001 [0,1,0,1,0,0|2,0,0]=4 108 B6R1.5 CN1CC(=O)C1 L18430 [0,1,0,1,0,0|2,0,0]=4 109 B6R1.5 CN1CC(=O)C1 P49738 [0,1,0,1,0,0|2,0,0]=4 110 B6R1.5 NC1CC(=O)C1 C-3677 [0,1,0,1,0,0|2,0,0]=4 111 B6R1.5 NC1CC(=O)C1 P44186 [0,1,0,1,0,0|2,0,0]=4 112 B6R1.5 O=C1CC(Br)C1 G-6311 [0,1,0,1,0,0|2,0,0]=4 113 B6R1.5 O=C1CC(F)C1 H-8760 [0,1,0,1,0,0|2,0,0]=4 114 B6R1.5 O=C1CC(O)C1 F-4733 [0,1,0,1,0,0|1,0,0]=3 115 B6R1.4 CC1CCC1=O P47956 [0,1,0,1,0,0|2,0,0]=4 116 B6R1.4 CC1OCC1=O L18036 [0,1,0,1,0,0|1,0,0]=3 117 B6R1.4 NN1CCC1=O P48248 [0,1,0,1,0,0|2,0,0]=4 118 B6R1.4 N[C@@H]1CNC1=O P44692 [0,1,0,1,0,0|2,0,0]=4 119 B6R1.4 N[C@@H]1CNC1=O P50494 [0,1,0,1,0,0|2,0,0]=4 120 B6R1.4 N[C@H]1CNC1=O P44185 [0,1,0,1,0,0|2,0,0]=4 121 B6R1.4 N[C@H]1CNC1=O Q52584 [0,1,0,1,0,0|2,0,0]=4 122 B6R1.4 O=C1CCC1Br P49445 [0,1,0,1,0,0|2,0,0]=4 123 B6R1.4 O=C1CCC1O P47312 [0,1,0,1,0,0|1,0,0]=3 124 B6R1.4 O=C1NCC1O P45440 [0,1,0,1,0,0|1,0,0]=3 125 B6R1.6 O=CC1COC1 L21547 [0,1,0,1,0,0|1,0,1]=4 126 B6R1.6 ON=C1CCC1 P45801 [0,1,0,1,0,0|2,0,0]=4