0 B5R0.5 C=C(C)B(O)O P51397 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.5 C=C(F)C(=O)O P51526 [0,0,0,0,0,0|1,0,2]=3 2 B5R0.5 CC(C)S(N)=O O29745 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.5 CC(Cl)C(=N)N L21176 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.5 CC(N)C(C)O P38125 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.5 CC(N)C(F)F H-8439 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.5 CC(N)C(F)F H-8440 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.5 CC(N)C(N)=O P37963 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.5 CC(O)C(N)=O P39940 [0,0,0,0,0,0|1,0,0]=1 9 B5R0.5 C[C@@H](O)C(=N)N P38252 [0,0,0,0,0,0|2,0,0]=2 10 B5R0.5 C[C@@H](O)C(N)=O P37171 [0,0,0,0,0,0|1,0,0]=1 11 B5R0.5 C[C@H](O)C(=N)N P41718 [0,0,0,0,0,0|2,0,0]=2 12 B4R0.1 C#CC(C)=O P41295 [1,0,0,0,0,0|1,0,2]=4 13 B4R0.1 C#CC(C)N P51445 [1,0,0,0,0,0|2,0,1]=4 14 B4R0.1 C#CC(N)=O O30795 [1,0,0,0,0,0|1,0,2]=4 15 B4R0.1 C#C[C@@H](C)N Q52993 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 C#C[C@H](C)O Q52831 [1,0,0,0,0,0|1,0,1]=3 17 B4R0.1 C=C(C)CN P39039 [1,0,0,0,0,0|3,0,0]=4 18 B4R0.1 CC(=O)CN P45193 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.1 CC(Br)CO O34000 [1,0,0,0,0,0|1,0,1]=3 20 B4R0.1 CC(C)NO O30196 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 CC(N)CS L19436 [1,0,0,0,0,0|1,1,1]=4 22 B4R0.1 CC(S)CN L19389 [1,0,0,0,0,0|1,1,1]=4 23 B4R0.1 C[C@@H](Cl)CO 10058 [1,0,0,0,0,0|1,0,1]=3 24 B6R0.3 C#CC(=O)N(C)C L19965 [0,1,0,0,0,0|3,0,0]=4 25 B6R0.3 C=C[C@@H](C)C(=O)O H-8974 [0,1,0,0,0,0|1,0,0]=2 26 B6R0.3 C=C[C@H](C)C(=O)O H-8989 [0,1,0,0,0,0|1,0,0]=2 27 B6R0.3 CC(C)C(O)CN P40479 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.3 CC(C)[C@@H](N)CO L13788 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.3 CCC(N)C(C)O L20519 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.3 CCC(N)C(N)=O P35312 [0,1,0,0,0,0|2,0,0]=3 31 B6R0.3 CC[C@@H](Br)C(=O)O P45858 [0,1,0,0,0,0|1,0,0]=2 32 B6R0.3 CC[C@@H](O)C(=O)O P40022 [0,1,0,0,0,0|0,0,0]=1 33 B6R0.3 CC[C@H](Br)C(=O)O P45751 [0,1,0,0,0,0|1,0,0]=2 34 B6R0.3 CC[C@H](O)C(=O)O P38746 [0,1,0,0,0,0|0,0,0]=1 35 B6R0.3 CN(C)C(=O)CN P36418 [0,1,0,0,0,0|3,0,0]=4 36 B6R0.3 CNC(=O)C(C)N P38407 [0,1,0,0,0,0|2,0,0]=3 37 B6R0.3 CNC(=O)[C@@H](C)N P37080 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.3 CNC(=O)[C@H](C)N P37082 [0,1,0,0,0,0|2,0,0]=3 39 B6R0.3 CNC(C)C(N)=O P41317 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.3 CO[C@@H](C)C(=O)O I-9183 [0,1,0,0,0,0|0,0,0]=1 41 B6R0.3 C[C@@H](CN)C(=O)O Q69056 [0,1,0,0,0,0|1,0,0]=2 42 B6R0.3 C[C@@H](CN)C(=O)O Q69059 [0,1,0,0,0,0|1,0,0]=2 43 B6R0.3 C[C@H](CN)C(=O)O Q69061 [0,1,0,0,0,0|1,0,0]=2 44 B6R0.3 C[C@H](CN)C(=O)O Q69064 [0,1,0,0,0,0|1,0,0]=2 45 B6R0.3 C[C@H](CO)C(=O)O 10021 [0,1,0,0,0,0|0,0,0]=1 46 B6R0.3 C\C=C(/F)C(=O)O F-4310 [0,1,0,0,0,0|1,0,1]=3 47 B6R0.3 NCC(N)C(=O)O P37494 [0,1,0,0,0,0|1,0,0]=2 48 B6R0.3 NCC(O)C(=O)O O28965 [0,1,0,0,0,0|0,0,0]=1 49 B6R0.3 NC[C@@H](O)C(=O)O 10685 [0,1,0,0,0,0|0,0,0]=1 50 B6R0.3 NC[C@H](N)C(=O)O P40075 [0,1,0,0,0,0|1,0,0]=2 51 B6R0.7 CC(C)(C)S(N)=O G-6674 [0,1,0,0,0,0|3,0,0]=4 52 B6R0.7 CC(C)(N)C(N)=O P40473 [0,1,0,0,0,0|2,0,0]=3 53 B6R0.7 CC(O)C(F)(F)F P38470 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.7 O=C(O)C(F)(F)F H-8200 [0,1,0,0,0,0|2,0,0]=3 55 B6R0.7 O=C(O)C(F)(F)F O33159 [0,1,0,0,0,0|2,0,0]=3 56 B6R0.7 O=C(O)C(F)(F)F O33161 [0,1,0,0,0,0|2,0,0]=3 57 B6R0.7 O=C(O)C(F)(F)F P48132 [0,1,0,0,0,0|2,0,0]=3 58 B6R0.7 O=C(O)C(F)(F)F P49801 [0,1,0,0,0,0|2,0,0]=3 59 B6R0.7 O=C(O)C(F)(F)F P50106 [0,1,0,0,0,0|2,0,0]=3 60 B6R0.7 O=C(O)C(F)(F)F P50453 [0,1,0,0,0,0|2,0,0]=3 61 B6R0.7 O=C(O)C(F)(F)F Q57096 [0,1,0,0,0,0|2,0,0]=3 62 B6R0.7 O=C(O)C(F)(F)F Q66175 [0,1,0,0,0,0|2,0,0]=3 63 B6R1.4 CC1CCC1=O P47956 [0,0,0,1,0,0|2,0,0]=3 64 B6R1.4 CC1CCC1O L20058 [0,0,0,1,0,0|2,0,1]=4 65 B6R1.4 CC1NCC1O P44849 [0,0,0,1,0,0|2,0,1]=4 66 B6R1.4 CC1NCC1O P44851 [0,0,0,1,0,0|2,0,1]=4 67 B6R1.4 CC1OCC1=O L18036 [0,0,0,1,0,0|1,0,0]=2 68 B6R1.4 CC1OCC1Br Q56171 [0,0,0,1,0,0|2,0,1]=4 69 B6R1.4 CC1OCC1I Q56172 [0,0,0,1,0,0|2,0,1]=4 70 B6R1.4 CC1OCC1N Q56170 [0,0,0,1,0,0|2,0,1]=4 71 B6R1.4 CC1OCC1O L18037 [0,0,0,1,0,0|1,0,1]=3 72 B6R1.4 C[C@@H]1NCC1O P47321 [0,0,0,1,0,0|2,0,1]=4 73 B6R1.4 C[C@@H]1NC[C@@H]1O P46638 [0,0,0,1,0,0|2,0,1]=4 74 B6R1.4 C[C@@H]1NC[C@@H]1O P48644 [0,0,0,1,0,0|2,0,1]=4 75 B6R1.4 C[C@@H]1NC[C@@H]1O P48652 [0,0,0,1,0,0|2,0,1]=4 76 B6R1.4 C[C@@H]1NC[C@@H]1O P50879 [0,0,0,1,0,0|2,0,1]=4 77 B6R1.4 C[C@@H]1NC[C@H]1O P46945 [0,0,0,1,0,0|2,0,1]=4 78 B6R1.4 C[C@@H]1NC[C@H]1O P48643 [0,0,0,1,0,0|2,0,1]=4 79 B6R1.4 C[C@@H]1NC[C@H]1O P48651 [0,0,0,1,0,0|2,0,1]=4 80 B6R1.4 C[C@@H]1OC[C@H]1O Q56119 [0,0,0,1,0,0|1,0,1]=3 81 B6R1.4 C[C@H]1NCC1O P50087 [0,0,0,1,0,0|2,0,1]=4 82 B6R1.4 C[C@H]1NC[C@@H]1O P50080 [0,0,0,1,0,0|2,0,1]=4 83 B6R1.4 C[C@H]1NC[C@H]1O P50082 [0,0,0,1,0,0|2,0,1]=4 84 B6R1.4 C[C@H]1NC[C@H]1O P50119 [0,0,0,1,0,0|2,0,1]=4 85 B6R1.4 C[C@H]1OC[C@H]1O Q56118 [0,0,0,1,0,0|1,0,1]=3 86 B6R1.4 NC1CCC1O P45290 [0,0,0,1,0,0|2,0,1]=4 87 B6R1.4 NC1CCC1O P48134 [0,0,0,1,0,0|2,0,1]=4 88 B6R1.4 NN1CCC1=O P48248 [0,0,0,1,0,0|3,0,0]=4 89 B6R1.4 N[C@@H]1CC[C@@H]1O P43811 [0,0,0,1,0,0|2,0,1]=4 90 B6R1.4 N[C@@H]1CC[C@@H]1O P45279 [0,0,0,1,0,0|2,0,1]=4 91 B6R1.4 N[C@@H]1CC[C@@H]1O P45323 [0,0,0,1,0,0|2,0,1]=4 92 B6R1.4 N[C@@H]1CC[C@H]1O P45283 [0,0,0,1,0,0|2,0,1]=4 93 B6R1.4 N[C@@H]1CC[C@H]1O P46699 [0,0,0,1,0,0|2,0,1]=4 94 B6R1.4 N[C@@H]1CC[C@H]1O P46700 [0,0,0,1,0,0|2,0,1]=4 95 B6R1.4 N[C@@H]1CC[C@H]1O P47798 [0,0,0,1,0,0|2,0,1]=4 96 B6R1.4 N[C@@H]1CNC1=O P44692 [0,0,0,1,0,0|2,0,0]=3 97 B6R1.4 N[C@@H]1CNC1=O P50494 [0,0,0,1,0,0|2,0,0]=3 98 B6R1.4 N[C@H]1CC[C@@H]1O O33030 [0,0,0,1,0,0|2,0,1]=4 99 B6R1.4 N[C@H]1CC[C@@H]1O P46969 [0,0,0,1,0,0|2,0,1]=4 100 B6R1.4 N[C@H]1CC[C@H]1O P45237 [0,0,0,1,0,0|2,0,1]=4 101 B6R1.4 N[C@H]1CC[C@H]1O P46397 [0,0,0,1,0,0|2,0,1]=4 102 B6R1.4 N[C@H]1CNC1=O P44185 [0,0,0,1,0,0|2,0,0]=3 103 B6R1.4 N[C@H]1CNC1=O Q52584 [0,0,0,1,0,0|2,0,0]=3 104 B6R1.4 O=C1CCC1Br P49445 [0,0,0,1,0,0|2,0,0]=3 105 B6R1.4 O=C1CCC1O P47312 [0,0,0,1,0,0|1,0,0]=2 106 B6R1.4 O=C1NCC1O P45440 [0,0,0,1,0,0|1,0,0]=2 107 B6R1.4 OC1CCC1F P46352 [0,0,0,1,0,0|2,0,1]=4 108 B6R1.4 OC1CCC1O P50009 [0,0,0,1,0,0|1,0,1]=3 109 B6R1.4 O[C@@H]1CC[C@H]1O P45708 [0,0,0,1,0,0|1,0,1]=3 110 B6R1.4 O[C@H]1CC[C@H]1O P45709 [0,0,0,1,0,0|1,0,1]=3 111 B6R1.11 C[C@H](O)C1CC1 K13410 [0,0,0,1,0,0|2,0,1]=4 112 B6R0.2 CC(=O)NC(C)C P50955 [0,0,0,0,0,1|2,0,0]=3 113 B6R0.2 CC(C)C[C@@H](C)O Q70085 [0,0,0,0,0,1|2,0,1]=4 114 B6R0.2 CC(O)CC(=O)O P38963 [0,0,0,0,0,1|0,0,0]=1 115 B6R0.2 CN(C)CC(N)=O P36935 [0,0,0,0,0,1|3,0,0]=4 116 B6R0.2 C[C@@H](N)CC(=O)O P38442 [0,0,0,0,0,1|1,0,0]=2 117 B6R0.2 C[C@@H](N)CC(=O)O Q68956 [0,0,0,0,0,1|1,0,0]=2 118 B6R0.2 C[C@@H](O)CC(=O)O P36990 [0,0,0,0,0,1|0,0,0]=1 119 B6R0.2 C[C@H](N)CC(=O)O P38443 [0,0,0,0,0,1|1,0,0]=2 120 B6R0.2 C[C@H](O)CC(=O)O P37046 [0,0,0,0,0,1|0,0,0]=1 121 B3R0.1 CCNN H-8579 [2,0,0,0,0,0|2,0,0]=4 122 B3R0.1 CCNN O31940 [2,0,0,0,0,0|2,0,0]=4 123 B3R0.2 CC(=O)[O-] P38729 [2,0,0,0,0,0|0,0,1]=3 124 B3R0.2 CC(=O)[O-] P40879 [2,0,0,0,0,0|0,0,1]=3 125 B3R0.2 C[PH](C)=O O30537 [2,0,0,0,0,0|2,0,0]=4 126 B5R0.1 C=C(C)CON P51484 [1,1,0,0,0,0|2,0,0]=4 127 B5R0.1 CC(N)CCO P39048 [1,1,0,0,0,0|1,0,1]=4 128 B5R0.1 CC(O)CCN M22972 [1,1,0,0,0,0|1,0,1]=4 129 B5R0.1 CC(O)CON M15150 [1,1,0,0,0,0|0,0,1]=3 130 B5R0.1 CNCC(C)O P40721 [1,1,0,0,0,0|1,0,1]=4 131 B5R0.1 CNC[C@@H](C)O P41738 [1,1,0,0,0,0|1,0,1]=4 132 B5R0.1 CNC[C@H](C)O P36531 [1,1,0,0,0,0|1,0,1]=4 133 B5R0.1 COCC(=N)N O34478 [1,1,0,0,0,0|2,0,0]=4 134 B5R0.1 COCC(C)Br O32164 [1,1,0,0,0,0|1,0,1]=4 135 B5R0.1 C[C@@H](N)CCO F-4752 [1,1,0,0,0,0|1,0,1]=4 136 B5R0.1 C[C@H](N)CCO F-4570 [1,1,0,0,0,0|1,0,1]=4 137 B5R0.1 O=C(O)CCF A-698 [1,1,0,0,0,0|0,0,0]=2 138 B5R0.3 C#CC(=O)NC L19171 [1,1,0,0,0,0|2,0,0]=4 139 B5R0.3 C#CC(O)CC P38163 [1,1,0,0,0,0|1,0,1]=4 140 B5R0.3 C=CC(C)ON P51545 [1,1,0,0,0,0|1,0,0]=3 141 B5R0.3 CC(CN)CO O30604 [1,1,0,0,0,0|1,0,1]=4 142 B5R0.3 CNC(=O)CBr P38653 [1,1,0,0,0,0|2,0,0]=4 143 B5R0.3 CNC(=O)CN P37877 [1,1,0,0,0,0|2,0,0]=4 144 B5R0.3 CNC(=O)CO P37539 [1,1,0,0,0,0|1,0,0]=3 145 B5R0.3 CNC(C)CO M23268 [1,1,0,0,0,0|1,0,1]=4 146 B5R0.3 CN[C@@H](C)CO P38191 [1,1,0,0,0,0|1,0,1]=4 147 B5R0.3 CN[C@H](C)CO P41018 [1,1,0,0,0,0|1,0,1]=4 148 B5R0.3 COC(=N)CCl P36514 [1,1,0,0,0,0|2,0,0]=4 149 B5R0.3 COC(C)CN P36510 [1,1,0,0,0,0|1,0,1]=4 150 B5R0.3 NCC(O)CF M23924 [1,1,0,0,0,0|1,0,1]=4 151 B5R0.3 NC[C@@H](F)CO L22313 [1,1,0,0,0,0|1,0,1]=4 152 B5R0.3 NC[C@@H](O)CCl Q69638 [1,1,0,0,0,0|1,0,1]=4 153 B5R0.3 NC[C@H](F)CO O33576 [1,1,0,0,0,0|1,0,1]=4 154 B5R0.4 CC(C)(F)CO P45778 [1,1,0,0,0,0|1,0,1]=4 155 B5R0.4 CC(C)(O)CN G-7049 [1,1,0,0,0,0|1,0,1]=4 156 B7R0.2 C#CC(=O)OC(C)C S86242 [0,1,0,0,0,1|2,0,0]=4 157 B7R0.2 C=CC(=O)CC(C)C L19279 [0,1,0,0,0,1|2,0,0]=4 158 B7R0.2 CC(C)NC(=O)CBr P36229 [0,1,0,0,0,1|2,0,0]=4 159 B7R0.2 CC(C)NC(=O)CN P36647 [0,1,0,0,0,1|2,0,0]=4 160 B7R0.2 CC(C)NC(=O)CN P37073 [0,1,0,0,0,1|2,0,0]=4 161 B7R0.2 CCC(=O)CC(=O)O P43007 [0,1,0,0,0,1|0,0,2]=4 162 B7R0.2 CC[C@@H](N)CC(=O)O M23217 [0,1,0,0,0,1|1,0,0]=3 163 B7R0.2 CC[C@H](N)CC(=O)O M23203 [0,1,0,0,0,1|1,0,0]=3 164 B7R0.2 CNC(=O)CC(=O)O P38150 [0,1,0,0,0,1|0,0,2]=4 165 B7R0.2 COC(=O)CC(C)N P41489 [0,1,0,0,0,1|1,0,0]=3 166 B7R0.2 COC(=O)CN(C)C P36457 [0,1,0,0,0,1|2,0,0]=4 167 B7R0.2 COC(=O)C[C@@H](C)N Q68958 [0,1,0,0,0,1|1,0,0]=3 168 B7R0.2 NCC(O)CC(=O)O P35068 [0,1,0,0,0,1|0,0,0]=2 169 B7R0.2 N[C@@H](CO)CC(=O)O Q68983 [0,1,0,0,0,1|1,0,0]=3 170 B7R0.2 N[C@@H](CO)CC(=O)O Q68986 [0,1,0,0,0,1|1,0,0]=3 171 B7R0.2 N[C@H](CO)CC(=O)O Q68987 [0,1,0,0,0,1|1,0,0]=3 172 B7R0.2 N[C@H](CO)CC(=O)O Q68989 [0,1,0,0,0,1|1,0,0]=3 173 B7R0.9 O=C(O)CC(F)(F)F P39355 [0,1,0,0,0,1|2,0,0]=4 174 B7R0.16 CC(C(=O)O)N(C)C P40714 [0,1,0,0,0,1|2,0,0]=4 175 B7R0.16 CC(C)[C@@H](O)C(=O)O P40530 [0,1,0,0,0,1|1,0,0]=3 176 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O P39382 [0,1,0,0,0,1|0,0,0]=2 177 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O Q70089 [0,1,0,0,0,1|0,0,0]=2 178 B7R0.5 C#CCC(N)C(=O)O P37796 [0,2,0,0,0,0|1,0,0]=3 179 B7R0.5 C#CC[C@@H](N)C(=O)O P39505 [0,2,0,0,0,0|1,0,0]=3 180 B7R0.5 C#CC[C@H](N)C(=O)O P39506 [0,2,0,0,0,0|1,0,0]=3 181 B7R0.5 C=CC[C@@H](N)C(=O)O P37509 [0,2,0,0,0,0|1,0,0]=3 182 B7R0.5 C=CC[C@H](N)C(=O)O O28653 [0,2,0,0,0,0|1,0,0]=3 183 B7R0.5 C=CC[C@H](N)C(=O)O P40769 [0,2,0,0,0,0|1,0,0]=3 184 B7R0.5 CCC[C@H](O)C(=O)O P51274 [0,2,0,0,0,0|0,0,0]=2 185 B7R0.5 CCNC(C)C(=O)O P36832 [0,2,0,0,0,0|1,0,0]=3 186 B7R0.5 CCN[C@@H](C)C(=O)O P36816 [0,2,0,0,0,0|1,0,0]=3 187 B7R0.5 CCN[C@H](C)C(=O)O P35138 [0,2,0,0,0,0|1,0,0]=3 188 B7R0.5 CCOC(=O)C(=O)O P37044 [0,2,0,0,0,0|0,0,2]=4 189 B7R0.5 COC[C@@H](N)C(=O)O P35719 [0,2,0,0,0,0|1,0,0]=3 190 B7R0.5 COC[C@H](N)C(=O)O P38808 [0,2,0,0,0,0|1,0,0]=3 191 B7R0.5 N[C@@H](CCBr)C(=O)O P41033 [0,2,0,0,0,0|1,0,0]=3 192 B7R0.5 N[C@@H](CCS)C(=O)O A-694 [0,2,0,0,0,0|1,0,0]=3 193 B7R0.10 CCC(=O)N(C)OC P42839 [0,2,0,0,0,0|2,0,0]=4 194 B7R0.10 CN[C@@H](C)C(=O)OC P40007 [0,2,0,0,0,0|1,0,0]=3 195 B7R0.10 COC(=O)C(C)CN P35475 [0,2,0,0,0,0|1,0,0]=3 196 B7R0.10 COC(=O)[C@@H](N)CN P41137 [0,2,0,0,0,0|1,0,0]=3 197 B7R0.13 C#CC(C)(C)C(=O)O H-8770 [0,2,0,0,0,0|1,0,0]=3 198 B7R0.13 CC(=O)C(C)(C)CO O34551 [0,2,0,0,0,0|1,0,0]=3 199 B7R0.13 CC(C)(CN)C(=O)O P40193 [0,2,0,0,0,0|1,0,0]=3 200 B7R0.13 CC(C)(CN)C(N)=O G-7517 [0,2,0,0,0,0|2,0,0]=4 201 B7R0.13 CCC(C)(N)C(=O)O P37187 [0,2,0,0,0,0|1,0,0]=3 202 B7R0.13 CC[C@@](C)(N)C(=O)O Q68927 [0,2,0,0,0,0|1,0,0]=3 203 B7R0.13 CC[C@](C)(N)C(=O)O Q68924 [0,2,0,0,0,0|1,0,0]=3 204 B7R0.13 CNC(C)(C)C(=O)O P39308 [0,2,0,0,0,0|1,0,0]=3 205 B7R0.13 C[C@@](N)(CO)C(=O)O Q68933 [0,2,0,0,0,0|0,0,0]=2 206 B7R0.13 C[C@](N)(CO)C(=O)O Q68930 [0,2,0,0,0,0|0,0,0]=2 207 B7R0.13 NCC(F)(F)C(=O)O H-8196 [0,2,0,0,0,0|1,0,0]=3 208 B7R0.14 CCC(=O)C(C)(C)C O30499 [0,2,0,0,0,0|2,0,0]=4 209 B7R0.14 CNC(=O)C(C)(C)N P35830 [0,2,0,0,0,0|2,0,0]=4 210 B7R0.14 CNC(=O)C(C)(C)N P42765 [0,2,0,0,0,0|2,0,0]=4 211 B7R0.14 COC(=O)C(C)(F)F O34592 [0,2,0,0,0,0|1,0,0]=3 212 B7R0.15 CCC(NC)C(=O)O P42253 [0,2,0,0,0,0|1,0,0]=3 213 B7R0.15 C\C=C(/C#N)C(=O)O F-4312 [0,2,0,0,0,0|1,0,1]=4 214 B7R0.15 NC[C@@H](CO)C(=O)O Q69031 [0,2,0,0,0,0|0,0,0]=2 215 B7R0.15 NC[C@@H](CO)C(=O)O Q69034 [0,2,0,0,0,0|0,0,0]=2 216 B7R0.15 NC[C@H](CO)C(=O)O Q69035 [0,2,0,0,0,0|0,0,0]=2 217 B7R0.15 NC[C@H](CO)C(=O)O Q69038 [0,2,0,0,0,0|0,0,0]=2 218 B5R1.2 BrC1COC1 C-2448 [1,0,0,1,0,0|1,0,1]=4 219 B5R1.2 C=C1CCC1 P49771 [1,0,0,1,0,0|2,0,0]=4 220 B5R1.2 C=C1COC1 Q53034 [1,0,0,1,0,0|2,0,0]=4 221 B5R1.2 CC1CCO1 Q53239 [1,0,0,1,0,0|1,0,1]=4 222 B5R1.2 C[C@@H]1CCO1 Q53238 [1,0,0,1,0,0|1,0,1]=4 223 B5R1.2 C[C@H]1CCO1 Q53237 [1,0,0,1,0,0|1,0,1]=4 224 B5R1.2 ClC1COC1 L21610 [1,0,0,1,0,0|1,0,1]=4 225 B5R1.2 IC1COC1 C-2449 [1,0,0,1,0,0|1,0,1]=4 226 B5R1.2 NC1COC1 C-2472 [1,0,0,1,0,0|1,0,1]=4 227 B5R1.2 NC1COC1 O31926 [1,0,0,1,0,0|1,0,1]=4 228 B5R1.2 O=C1CCN1 P35040 [1,0,0,1,0,0|1,0,0]=3 229 B5R1.2 O=C1CNC1 C-2452 [1,0,0,1,0,0|2,0,0]=4 230 B5R1.2 O=C1COC1 A-880 [1,0,0,1,0,0|1,0,0]=3 231 B5R1.2 O=C1CSC1 A-895 [1,0,0,1,0,0|1,1,0]=4 232 B5R1.2 OC1CNC1 A-407 [1,0,0,1,0,0|1,0,1]=4 233 B5R1.2 OC1CNC1 O28030 [1,0,0,1,0,0|1,0,1]=4 234 B5R1.2 OC1COC1 B-1102 [1,0,0,1,0,0|0,0,1]=3 235 B5R1.2 OC1CSC1 L21497 [1,0,0,1,0,0|0,1,1]=4 236 B5R1.2 SC1COC1 G-6845 [1,0,0,1,0,0|0,1,1]=4 237 B5R1.5 CC1(O)CC1 F-4583 [1,0,0,1,0,0|1,0,1]=4 238 B7R1.2 CC1=NC(C)CO1 M15289 [0,0,0,1,0,1|2,0,0]=4 239 B7R1.2 CC1CNC(=O)C1 L13710 [0,0,0,1,0,1|2,0,0]=4 240 B7R1.2 CC1CNC(=O)O1 P51279 [0,0,0,1,0,1|2,0,0]=4 241 B7R1.2 C[C@@H]1CNC(=O)C1 L22301 [0,0,0,1,0,1|2,0,0]=4 242 B7R1.2 C[C@@H]1CNC(=O)O1 P42625 [0,0,0,1,0,1|2,0,0]=4 243 B7R1.2 C[C@H]1CNC(=O)C1 L18264 [0,0,0,1,0,1|2,0,0]=4 244 B7R1.2 NC1CNC(=O)C1 G-6478 [0,0,0,1,0,1|2,0,0]=4 245 B7R1.2 NC1CNC(=O)C1 L13560 [0,0,0,1,0,1|2,0,0]=4 246 B7R1.2 N[C@@H]1CNC(=O)C1 L13184 [0,0,0,1,0,1|2,0,0]=4 247 B7R1.2 N[C@@H]1CNC(=O)C1 P44245 [0,0,0,1,0,1|2,0,0]=4 248 B7R1.2 N[C@H]1CNC(=O)C1 L13183 [0,0,0,1,0,1|2,0,0]=4 249 B7R1.2 O=C1C=CC(O)C1 O30118 [0,0,0,1,0,1|1,0,1]=4 250 B7R1.2 O=C1C=C[C@H](O)C1 Q54463 [0,0,0,1,0,1|1,0,1]=4 251 B7R1.2 O=C1CC(O)CN1 P39299 [0,0,0,1,0,1|1,0,0]=3 252 B7R1.2 O=C1CCC(Br)C1 Q56972 [0,0,0,1,0,1|2,0,0]=4 253 B7R1.2 O=C1CCC(F)C1 Q55724 [0,0,0,1,0,1|2,0,0]=4 254 B7R1.2 O=C1CCC(O)C1 H-8145 [0,0,0,1,0,1|1,0,0]=3 255 B7R1.2 O=C1C[C@@H](O)CN1 M22799 [0,0,0,1,0,1|1,0,0]=3 256 B7R1.2 O=C1C[C@@H](S)CN1 I-9138 [0,0,0,1,0,1|1,1,0]=4 257 B7R1.2 OC1CCC(O)C1 L14091 [0,0,0,1,0,1|1,0,1]=4 258 B7R1.2 O[C@@H]1CC[C@@H](O)C1 O33251 [0,0,0,1,0,1|1,0,1]=4 259 B7R1.2 O[C@H]1CC[C@@H](O)C1 L14976 [0,0,0,1,0,1|1,0,1]=4 260 B7R1.2 O[C@H]1CC[C@H](O)C1 Q57036 [0,0,0,1,0,1|1,0,1]=4 261 B7R1.12 CC1CC1C(=O)Cl O31612 [0,0,0,1,0,1|2,0,0]=4 262 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P44059 [0,0,0,1,0,1|1,0,0]=3 263 B7R1.12 C[C@@H]1C[C@H]1C(=O)O L22375 [0,0,0,1,0,1|1,0,0]=3 264 B7R1.12 C[C@H]1C[C@H]1C(=O)O O33127 [0,0,0,1,0,1|1,0,0]=3 265 B7R1.12 O=C(O)C1CC1F Q52394 [0,0,0,1,0,1|1,0,0]=3 266 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F K10809 [0,0,0,1,0,1|1,0,0]=3 267 B7R1.12 O=C(O)[C@@H]1C[C@H]1F O33126 [0,0,0,1,0,1|1,0,0]=3 268 B7R1.12 O=C(O)[C@@H]1C[C@H]1F O33327 [0,0,0,1,0,1|1,0,0]=3 269 B7R1.12 O=C(O)[C@H]1C[C@@H]1F O33229 [0,0,0,1,0,1|1,0,0]=3 270 B7R1.12 O=C(O)[C@H]1C[C@H]1F K10802 [0,0,0,1,0,1|1,0,0]=3 271 B7R1.16 CC1(C)CC(=O)C1 L21874 [0,0,0,1,0,1|2,0,0]=4 272 B7R1.16 CC1(C)CC(=O)N1 P45568 [0,0,0,1,0,1|2,0,0]=4 273 B7R1.16 CC1(N)CC(=O)C1 O33169 [0,0,0,1,0,1|2,0,0]=4 274 B7R1.16 O=S1(=O)CC(O)C1 L22277 [0,0,0,1,0,1|1,0,1]=4 275 B7R1.20 O=C(Cl)CC1CC1 Q54347 [0,0,0,1,0,1|2,0,0]=4 276 B7R1.20 O=C(O)CC1CC1 F-4292 [0,0,0,1,0,1|1,0,0]=3 277 B7R1.20 O=C(O)CC1CO1 P45743 [0,0,0,1,0,1|0,0,0]=2 278 B7R1.4 CC1CCNC1=O O30375 [0,1,0,1,0,0|2,0,0]=4 279 B7R1.4 C[C@@H]1CCNC1=O Q61716 [0,1,0,1,0,0|2,0,0]=4 280 B7R1.4 C[C@H]1CCNC1=O Q61658 [0,1,0,1,0,0|2,0,0]=4 281 B7R1.4 NC1CCNC1=O F-4440 [0,1,0,1,0,0|2,0,0]=4 282 B7R1.4 N[C@@H]1CCNC1=O F-4458 [0,1,0,1,0,0|2,0,0]=4 283 B7R1.4 N[C@@H]1COC[C@H]1O H-8080 [0,1,0,1,0,0|1,0,1]=4 284 B7R1.4 N[C@H]1CCNC1=O F-4459 [0,1,0,1,0,0|2,0,0]=4 285 B7R1.4 N[C@H]1CCNC1=O L14236 [0,1,0,1,0,0|2,0,0]=4 286 B7R1.4 N[C@H]1COC[C@@H]1O F-4615 [0,1,0,1,0,0|1,0,1]=4 287 B7R1.4 N[C@H]1COC[C@@H]1O H-8081 [0,1,0,1,0,0|1,0,1]=4 288 B7R1.4 N[C@H]1COC[C@H]1O L22268 [0,1,0,1,0,0|1,0,1]=4 289 B7R1.4 N[C@H]1COC[C@H]1O P45710 [0,1,0,1,0,0|1,0,1]=4 290 B7R1.4 O=C1CCC=C1O A-670 [0,1,0,1,0,0|1,0,1]=4 291 B7R1.4 O=C1CCCC1O Q61720 [0,1,0,1,0,0|1,0,0]=3 292 B7R1.4 O=C1NCCC1Br O31241 [0,1,0,1,0,0|2,0,0]=4 293 B7R1.4 O=C1NCCC1F Q62170 [0,1,0,1,0,0|2,0,0]=4 294 B7R1.4 O=C1NCCC1O D-2532 [0,1,0,1,0,0|1,0,0]=3 295 B7R1.4 O=C1NCC[C@@H]1F Q63592 [0,1,0,1,0,0|2,0,0]=4 296 B7R1.4 O=C1NCC[C@@H]1O F-4184 [0,1,0,1,0,0|1,0,0]=3 297 B7R1.4 O=C1NCC[C@H]1F Q63593 [0,1,0,1,0,0|2,0,0]=4 298 B7R1.4 O=C1NCC[C@H]1O O30124 [0,1,0,1,0,0|1,0,0]=3 299 B7R1.4 OC1CCC=C1Br O29401 [0,1,0,1,0,0|2,0,0]=4 300 B7R1.4 O[C@@H]1CNC[C@H]1O I-9041 [0,1,0,1,0,0|1,0,1]=4 301 B7R1.4 O[C@H]1CCC[C@@H]1O Q61543 [0,1,0,1,0,0|1,0,1]=4 302 B7R1.4 O[C@H]1CNC[C@@H]1O G-7319 [0,1,0,1,0,0|1,0,1]=4 303 B7R1.4 O[C@H]1CNC[C@@H]1O I-9326 [0,1,0,1,0,0|1,0,1]=4 304 B7R1.4 O[C@H]1CNC[C@@H]1O O33609 [0,1,0,1,0,0|1,0,1]=4 305 B7R1.4 O[C@H]1CNC[C@H]1O G-6497 [0,1,0,1,0,0|1,0,1]=4 306 B7R1.4 O[C@H]1CNC[C@H]1O H-8791 [0,1,0,1,0,0|1,0,1]=4 307 B7R1.4 O[C@H]1COC[C@H]1O G-7040 [0,1,0,1,0,0|0,0,2]=4 308 B7R1.8 CC1OCC1CO Q56093 [0,1,0,1,0,0|1,0,1]=4 309 B7R1.8 COC1CCC1=O P45632 [0,1,0,1,0,0|1,0,0]=3 310 B7R1.8 NCC1CNC1=O P46897 [0,1,0,1,0,0|2,0,0]=4 311 B7R1.8 O=C1CCC1CO L18510 [0,1,0,1,0,0|1,0,0]=3 312 B7R1.8 OCC1CCC1O P50851 [0,1,0,1,0,0|1,0,1]=4 313 B7R1.8 OC[C@@H]1CC[C@H]1O P50820 [0,1,0,1,0,0|1,0,1]=4 314 B7R1.8 OC[C@H]1CC[C@H]1O P48230 [0,1,0,1,0,0|1,0,1]=4 315 B7R1.15 CN1CC(N)C1=O P45666 [0,1,0,1,0,0|2,0,0]=4 316 B7R1.15 CN1C[C@@H](N)C1=O P46164 [0,1,0,1,0,0|2,0,0]=4 317 B7R1.15 CN1C[C@H](N)C1=O P45267 [0,1,0,1,0,0|2,0,0]=4 318 B7R1.15 C[C@@H]1NC(=O)[C@H]1N 10677 [0,1,0,1,0,0|2,0,0]=4 319 B7R1.15 C[C@@H]1NC(=O)[C@H]1N 10678 [0,1,0,1,0,0|2,0,0]=4 320 B7R1.17 CC1(C)CCC1=O Q54759 [0,1,0,1,0,0|2,0,0]=4 321 B7R1.17 CC1(C)CNC1=O P45241 [0,1,0,1,0,0|2,0,0]=4 322 B7R1.17 CC1(C)OCC1=O L22440 [0,1,0,1,0,0|1,0,0]=3 323 B7R1.17 CC1(C)OCC1O Q52790 [0,1,0,1,0,0|1,0,1]=4 324 B7R1.18 CC(=O)C1CCC1 Q54751 [0,1,0,1,0,0|2,0,0]=4 325 B7R1.18 CC(=O)C1CNC1 P44065 [0,1,0,1,0,0|2,0,0]=4 326 B7R1.18 CC(=O)C1CNC1 P48871 [0,1,0,1,0,0|2,0,0]=4 327 B7R1.18 CC(=O)C1CNC1 P48872 [0,1,0,1,0,0|2,0,0]=4 328 B7R1.18 CC(=O)C1COC1 Q56096 [0,1,0,1,0,0|1,0,0]=3 329 B7R1.18 CC(O)C1COC1 P47968 [0,1,0,1,0,0|1,0,1]=4 330 B7R1.18 C[C@@H](O)C1COC1 Q53307 [0,1,0,1,0,0|1,0,1]=4 331 B7R1.18 C[C@H](O)C1COC1 Q53308 [0,1,0,1,0,0|1,0,1]=4 332 B7R1.18 NC(=O)C1CCC1 O34470 [0,1,0,1,0,0|2,0,0]=4 333 B7R1.18 NC(=O)C1CCN1 O28301 [0,1,0,1,0,0|2,0,0]=4 334 B7R1.18 NC(=O)C1CNC1 C-2241 [0,1,0,1,0,0|2,0,0]=4 335 B7R1.18 NC(=O)C1CNC1 L21539 [0,1,0,1,0,0|2,0,0]=4 336 B7R1.18 O=C(O)C1CCN1 B-1112 [0,1,0,1,0,0|1,0,0]=3 337 B7R1.18 O=C(O)C1CCO1 D-2702 [0,1,0,1,0,0|0,0,0]=2 338 B7R1.18 O=C(O)C1CNC1 A-422 [0,1,0,1,0,0|1,0,0]=3 339 B7R1.18 O=C(O)C1CNC1 P42961 [0,1,0,1,0,0|1,0,0]=3 340 B7R1.18 O=C(O)C1COC1 A-970 [0,1,0,1,0,0|0,0,0]=2 341 B7R1.18 O=C(O)C1CSC1 H-8019 [0,1,0,1,0,0|0,1,0]=3 342 B7R1.18 O=C(O)[C@@H]1CCN1 B-1110 [0,1,0,1,0,0|1,0,0]=3 343 B7R1.18 O=C(O)[C@@H]1CCN1 P46195 [0,1,0,1,0,0|1,0,0]=3 344 B7R1.18 O=C(O)[C@@H]1CCO1 Q62698 [0,1,0,1,0,0|0,0,0]=2 345 B7R1.18 O=C(O)[C@H]1CCN1 B-1109 [0,1,0,1,0,0|1,0,0]=3 346 B7R1.18 O=C(O)[C@H]1CCN1 P45364 [0,1,0,1,0,0|1,0,0]=3 347 B7R1.18 O=C(O)[C@H]1CCO1 Q62699 [0,1,0,1,0,0|0,0,0]=2 348 B7R1.18 O=[N+]([O-])C1COC1 L14619 [0,1,0,1,0,0|1,0,1]=4 349 B7R1.19 CC1(C(=O)Cl)CC1 L13117 [0,1,0,1,0,0|2,0,0]=4 350 B7R1.19 CC1(C(=O)O)CC1 G-6948 [0,1,0,1,0,0|1,0,0]=3 351 B7R1.19 CC1(C(N)=O)CC1 O34284 [0,1,0,1,0,0|2,0,0]=4 352 B7R1.19 NC(=O)C1(N)CC1 L22305 [0,1,0,1,0,0|2,0,0]=4 353 B7R1.19 NC(=O)C1(N)CC1 P41484 [0,1,0,1,0,0|2,0,0]=4 354 B7R1.19 NC1(C(=O)O)CC1 G-5950 [0,1,0,1,0,0|1,0,0]=3 355 B7R1.19 O=C(O)C1(Br)CC1 O34313 [0,1,0,1,0,0|1,0,0]=3 356 B7R1.19 O=C(O)C1(F)CC1 O33313 [0,1,0,1,0,0|1,0,0]=3 357 B7R1.19 O=C(O)C1(O)CC1 I-9870 [0,1,0,1,0,0|0,0,0]=2 358 B7R1.22 CCC(=O)C1CC1 I-9941 [0,1,0,1,0,0|2,0,0]=4 359 B7R1.22 NNC(=O)C1CC1 G-5359 [0,1,0,1,0,0|2,0,0]=4 360 B7R0.6 CC(=O)OCC(C)O P36972 [0,0,0,0,0,2|1,0,0]=3 361 B7R0.6 CC(C)=CCC(=O)O P43260 [0,0,0,0,0,2|1,0,1]=4 362 B7R0.6 CC(C)OCC(=O)O P38749 [0,0,0,0,0,2|1,0,0]=3 363 B7R0.6 O=C(O)CCC(F)F S72753 [0,0,0,0,0,2|2,0,0]=4