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|2,0,1]=3 6 B4R0.1 CC(=O)CN P45193 [0,0,0,0,0,0|1,0,1]=2 7 B4R0.1 CC(Br)CO O34000 [0,0,0,0,0,0|1,0,3]=4 8 B4R0.1 CC(C)NO O30196 [0,0,0,0,0,0|2,0,2]=4 9 B4R0.1 CC(N)CS L19436 [0,0,0,0,0,0|1,1,2]=4 10 B4R0.1 CC(S)CN L19389 [0,0,0,0,0,0|1,1,2]=4 11 B4R0.1 C[C@@H](Cl)CO 10058 [0,0,0,0,0,0|1,0,3]=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|1,0,1]=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|1,0,2]=4 19 B5R0.1 O=C(O)CCF A-698 [0,1,0,0,0,0|2,0,1]=4 20 B5R0.3 C#CC(=O)NC L19171 [0,1,0,0,0,0|1,0,1]=3 21 B5R0.3 C=CC(C)ON P51545 [0,1,0,0,0,0|1,0,2]=4 22 B5R0.3 CNC(=O)CBr P38653 [0,1,0,0,0,0|1,0,1]=3 23 B5R0.3 CNC(=O)CN P37877 [0,1,0,0,0,0|1,0,1]=3 24 B5R0.3 CNC(=O)CO P37539 [0,1,0,0,0,0|0,0,2]=3 25 B5R0.3 COC(=N)CCl P36514 [0,1,0,0,0,0|2,0,1]=4 26 B5R0.5 C=C(C)B(O)O P51397 [0,1,0,0,0,0|2,0,1]=4 27 B5R0.5 C=C(F)C(=O)O P51526 [0,1,0,0,0,0|1,0,1]=3 28 B5R0.5 CC(C)S(N)=O O29745 [0,1,0,0,0,0|2,0,1]=4 29 B5R0.5 CC(Cl)C(=N)N L21176 [0,1,0,0,0,0|2,0,1]=4 30 B5R0.5 CC(N)C(N)=O P37963 [0,1,0,0,0,0|1,0,1]=3 31 B5R0.5 CC(O)C(N)=O P39940 [0,1,0,0,0,0|0,0,2]=3 32 B5R0.5 C[C@@H](O)C(=N)N P38252 [0,1,0,0,0,0|1,0,2]=4 33 B5R0.5 C[C@@H](O)C(N)=O P37171 [0,1,0,0,0,0|0,0,2]=3 34 B5R0.5 C[C@H](O)C(=N)N P41718 [0,1,0,0,0,0|1,0,2]=4 35 B5R1.2 C=C1CCC1 P49771 [0,0,0,1,0,0|2,0,1]=4 36 B5R1.2 C=C1COC1 Q53034 [0,0,0,1,0,0|1,0,2]=4 37 B5R1.2 O=C1CCN1 P35040 [0,0,0,1,0,0|2,0,0]=3 38 B5R1.2 O=C1CNC1 C-2452 [0,0,0,1,0,0|1,0,1]=3 39 B5R1.2 O=C1COC1 A-880 [0,0,0,1,0,0|0,0,2]=3 40 B5R1.2 O=C1CSC1 A-895 [0,0,0,1,0,0|0,1,1]=3 41 B2R0.1 O=[Pt]=O L21549 [2,0,0,0,0,0|1,0,0]=3 42 B4R0.2 C=CCCN L22153 [1,1,0,0,0,0|1,0,1]=4 43 B4R0.2 COCC=O F-4461 [1,1,0,0,0,0|0,0,1]=3 44 B4R0.3 CP(C)(=O)[O-] L20273 [1,1,0,0,0,0|1,0,1]=4 45 B4R0.3 NS(=O)(=O)Cl P43209 [1,1,0,0,0,0|2,0,0]=4 46 B6R0.1 CCC(=O)CC#N P38761 [0,2,0,0,0,0|1,0,1]=4 47 B6R0.1 CCNC(=O)CN P39222 [0,2,0,0,0,0|1,0,1]=4 48 B6R0.1 CCNC(=O)CO O31312 [0,2,0,0,0,0|0,0,2]=4 49 B6R0.1 CCNC(=O)NC M15284 [0,2,0,0,0,0|1,0,1]=4 50 B6R0.1 CNC(=O)CCCl P38167 [0,2,0,0,0,0|1,0,1]=4 51 B6R0.1 CNC(=O)CCN P37692 [0,2,0,0,0,0|1,0,1]=4 52 B6R0.1 CNCC(=O)NC P37691 [0,2,0,0,0,0|1,0,1]=4 53 B6R0.1 CNCC(=O)NC P38046 [0,2,0,0,0,0|1,0,1]=4 54 B6R0.2 CC(=O)NC(C)C P50955 [0,2,0,0,0,0|1,0,1]=4 55 B6R0.2 CC(O)CC(=O)O P38963 [0,2,0,0,0,0|0,0,2]=4 56 B6R0.2 CN(C)CC(N)=O P36935 [0,2,0,0,0,0|2,0,0]=4 57 B6R0.2 C[C@@H](N)CC(=O)O P38442 [0,2,0,0,0,0|1,0,1]=4 58 B6R0.2 C[C@@H](N)CC(=O)O Q68956 [0,2,0,0,0,0|1,0,1]=4 59 B6R0.2 C[C@@H](O)CC(=O)O P36990 [0,2,0,0,0,0|0,0,2]=4 60 B6R0.2 C[C@H](N)CC(=O)O P38443 [0,2,0,0,0,0|1,0,1]=4 61 B6R0.2 C[C@H](O)CC(=O)O P37046 [0,2,0,0,0,0|0,0,2]=4 62 B6R0.3 C#CC(=O)N(C)C L19965 [0,2,0,0,0,0|1,0,1]=4 63 B6R0.3 C=C[C@@H](C)C(=O)O H-8974 [0,2,0,0,0,0|1,0,1]=4 64 B6R0.3 C=C[C@H](C)C(=O)O H-8989 [0,2,0,0,0,0|1,0,1]=4 65 B6R0.3 CCC(N)C(N)=O P35312 [0,2,0,0,0,0|1,0,1]=4 66 B6R0.3 CC[C@@H](Br)C(=O)O P45858 [0,2,0,0,0,0|1,0,1]=4 67 B6R0.3 CC[C@@H](O)C(=O)O P40022 [0,2,0,0,0,0|0,0,2]=4 68 B6R0.3 CC[C@H](Br)C(=O)O P45751 [0,2,0,0,0,0|1,0,1]=4 69 B6R0.3 CC[C@H](O)C(=O)O P38746 [0,2,0,0,0,0|0,0,2]=4 70 B6R0.3 CN(C)C(=O)CN P36418 [0,2,0,0,0,0|1,0,1]=4 71 B6R0.3 CNC(=O)C(C)N P38407 [0,2,0,0,0,0|1,0,1]=4 72 B6R0.3 CNC(=O)[C@@H](C)N P37080 [0,2,0,0,0,0|1,0,1]=4 73 B6R0.3 CNC(=O)[C@H](C)N P37082 [0,2,0,0,0,0|1,0,1]=4 74 B6R0.3 CNC(C)C(N)=O P41317 [0,2,0,0,0,0|1,0,1]=4 75 B6R0.3 CO[C@@H](C)C(=O)O I-9183 [0,2,0,0,0,0|0,0,2]=4 76 B6R0.3 C[C@@H](CN)C(=O)O Q69056 [0,2,0,0,0,0|1,0,1]=4 77 B6R0.3 C[C@@H](CN)C(=O)O Q69059 [0,2,0,0,0,0|1,0,1]=4 78 B6R0.3 C[C@H](CN)C(=O)O Q69061 [0,2,0,0,0,0|1,0,1]=4 79 B6R0.3 C[C@H](CN)C(=O)O Q69064 [0,2,0,0,0,0|1,0,1]=4 80 B6R0.3 C[C@H](CO)C(=O)O 10021 [0,2,0,0,0,0|0,0,2]=4 81 B6R0.3 C\C=C(/F)C(=O)O F-4310 [0,2,0,0,0,0|1,0,0]=3 82 B6R0.3 C\C=C(\C)B(O)O O32816 [0,2,0,0,0,0|1,0,1]=4 83 B6R0.3 NCC(N)C(=O)O P37494 [0,2,0,0,0,0|1,0,1]=4 84 B6R0.3 NCC(O)C(=O)O O28965 [0,2,0,0,0,0|0,0,2]=4 85 B6R0.3 NC[C@@H](O)C(=O)O 10685 [0,2,0,0,0,0|0,0,2]=4 86 B6R0.3 NC[C@H](N)C(=O)O P40075 [0,2,0,0,0,0|1,0,1]=4 87 B6R0.4 C#CCNC(C)=O P36776 [0,2,0,0,0,0|1,0,1]=4 88 B6R0.4 O=C(O)\C=C\CBr P41388 [0,2,0,0,0,0|2,0,0]=4 89 B6R0.4 O=CNCC(=O)O P39379 [0,2,0,0,0,0|1,0,0]=3 90 B6R0.8 C=CP(C)(=O)C=C Q69630 [0,2,0,0,0,0|2,0,0]=4 91 B6R0.7 CC(C)(N)C(N)=O P40473 [0,2,0,0,0,0|1,0,1]=4 92 B6R1.2 CC1=CNC=C1 L13609 [0,1,0,1,0,0|2,0,0]=4 93 B6R1.2 CC1=CNN=C1 M22981 [0,1,0,1,0,0|2,0,0]=4 94 B6R1.2 CC1=COC=C1 10706 [0,1,0,1,0,0|1,0,1]=4 95 B6R1.2 CC1=COC=N1 M15472 [0,1,0,1,0,0|1,0,1]=4 96 B6R1.2 FC1=CCNC1 Q63558 [0,1,0,1,0,0|2,0,0]=4 97 B6R1.2 IC1=COCC1 Q53484 [0,1,0,1,0,0|1,0,1]=4 98 B6R1.2 O=C1C=CSN1 K10928 [0,1,0,1,0,0|1,1,0]=4 99 B6R1.2 O=C1CCNC1 C-2247 [0,1,0,1,0,0|1,0,1]=4 100 B6R1.2 O=C1CCNC1 S72535 [0,1,0,1,0,0|1,0,1]=4 101 B6R1.2 O=C1CCOC1 B-1767 [0,1,0,1,0,0|0,0,2]=4 102 B6R1.2 O=C1CCSC1 G-7753 [0,1,0,1,0,0|0,1,1]=4 103 B6R1.5 CC1CC(=O)C1 L18001 [0,1,0,1,0,0|1,0,1]=4 104 B6R1.5 CN1CC(=O)C1 L18430 [0,1,0,1,0,0|1,0,1]=4 105 B6R1.5 CN1CC(=O)C1 P49738 [0,1,0,1,0,0|1,0,1]=4 106 B6R1.5 NC1CC(=O)C1 C-3677 [0,1,0,1,0,0|1,0,1]=4 107 B6R1.5 NC1CC(=O)C1 P44186 [0,1,0,1,0,0|1,0,1]=4 108 B6R1.5 O=C1CC(Br)C1 G-6311 [0,1,0,1,0,0|1,0,1]=4 109 B6R1.5 O=C1CC(F)C1 H-8760 [0,1,0,1,0,0|1,0,1]=4 110 B6R1.5 O=C1CC(O)C1 F-4733 [0,1,0,1,0,0|0,0,2]=4 111 B6R1.4 CC1CCC1=O P47956 [0,1,0,1,0,0|1,0,1]=4 112 B6R1.4 CC1OCC1=O L18036 [0,1,0,1,0,0|0,0,2]=4 113 B6R1.4 NN1CCC1=O P48248 [0,1,0,1,0,0|2,0,0]=4 114 B6R1.4 N[C@@H]1CNC1=O P44692 [0,1,0,1,0,0|1,0,1]=4 115 B6R1.4 N[C@@H]1CNC1=O P50494 [0,1,0,1,0,0|1,0,1]=4 116 B6R1.4 N[C@H]1CNC1=O P44185 [0,1,0,1,0,0|1,0,1]=4 117 B6R1.4 N[C@H]1CNC1=O Q52584 [0,1,0,1,0,0|1,0,1]=4 118 B6R1.4 O=C1CCC1Br P49445 [0,1,0,1,0,0|1,0,1]=4 119 B6R1.4 O=C1CCC1O P47312 [0,1,0,1,0,0|0,0,2]=4 120 B6R1.4 O=C1NCC1O P45440 [0,1,0,1,0,0|0,0,2]=4 121 B6R1.6 O=CC1COC1 L21547 [0,1,0,1,0,0|0,0,2]=4