0 B5R0.1 C=C(C)CON P51484 [0,0,0,0,0,0|4,0,0]=4 1 B5R0.1 CC(N)CCO P39048 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.1 CC(O)CCN M22972 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.1 CCC[C@H](C)N I-9318 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.1 CNCC(C)O P40721 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.1 CNC[C@@H](C)O P41738 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.1 CNC[C@H](C)O P36531 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.1 COCC(=N)N O34478 [0,0,0,0,0,0|4,0,0]=4 8 B5R0.1 COCC(C)Br O32164 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.1 C[C@@H](N)CCO F-4752 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.1 C[C@H](N)CCO F-4570 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.1 O=C(O)CCF A-698 [0,0,0,0,0,0|3,0,0]=3 12 B4R0.1 C#CC(C)=O P41295 [1,0,0,0,0,0|0,0,2]=3 13 B4R0.1 C#CC(N)=O O30795 [1,0,0,0,0,0|1,0,2]=4 14 B4R0.1 C=C(C)CN P39039 [1,0,0,0,0,0|2,0,0]=3 15 B4R0.1 CC(=O)CN P45193 [1,0,0,0,0,0|1,0,0]=2 16 B4R0.1 CC(Br)CO O34000 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 CC(N)CS L19436 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 CC(S)CN L19389 [1,0,0,0,0,0|1,1,1]=4 19 B4R0.1 C[C@@H](Cl)CO 10058 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.2 C#COCC P35055 [1,0,0,0,0,0|0,1,2]=4 21 B4R0.2 C=CCCN L22153 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.2 CC#CCBr P38739 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.2 CCCNN O30752 [1,0,0,0,0,0|3,0,0]=4 24 B4R0.2 CNCCBr O34465 [1,0,0,0,0,0|3,0,0]=4 25 B4R0.2 COCC=O F-4461 [1,0,0,0,0,0|2,0,0]=3 26 B4R0.2 COCCI O28025 [1,0,0,0,0,0|3,0,0]=4 27 B4R0.2 CSCCBr O31085 [1,0,0,0,0,0|3,0,0]=4 28 B4R0.2 CSCCN P36563 [1,0,0,0,0,0|3,0,0]=4 29 B6R0.1 CCC(=O)CC#N P38761 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.1 CCC[C@@H](N)CO P35977 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.1 CCC[C@H](N)CO P39535 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.1 CCNC(=O)CN P39222 [0,1,0,0,0,0|1,0,0]=2 33 B6R0.1 CCNC(=O)CO O31312 [0,1,0,0,0,0|1,0,0]=2 34 B6R0.1 CCNC(=O)NC M15284 [0,1,0,0,0,0|1,0,0]=2 35 B6R0.1 CCOC(=N)CCl P38507 [0,1,0,0,0,0|1,1,0]=3 36 B6R0.1 CNC(=O)CCCl P38167 [0,1,0,0,0,0|2,0,0]=3 37 B6R0.1 CNC(=O)CCN P37692 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.1 CNCC(=O)NC P37691 [0,1,0,0,0,0|2,0,0]=3 39 B6R0.1 CNCC(=O)NC P38046 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.2 CC(=O)NC(C)C P50955 [0,1,0,0,0,0|1,0,0]=2 41 B6R0.2 CC(C)C[C@@H](C)O Q70085 [0,1,0,0,0,0|1,0,2]=4 42 B6R0.2 CC(N)CN(C)C P42731 [0,1,0,0,0,0|3,0,0]=4 43 B6R0.2 CC(O)CC(=O)O P38963 [0,1,0,0,0,0|2,0,0]=3 44 B6R0.2 CN(C)CC(N)=O P36935 [0,1,0,0,0,0|3,0,0]=4 45 B6R0.2 C[C@@H](N)CC(=O)O P38442 [0,1,0,0,0,0|2,0,0]=3 46 B6R0.2 C[C@@H](N)CC(=O)O Q68956 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.2 C[C@@H](N)CN(C)C P38236 [0,1,0,0,0,0|3,0,0]=4 48 B6R0.2 C[C@@H](O)CC(=O)O P36990 [0,1,0,0,0,0|2,0,0]=3 49 B6R0.2 C[C@H](N)CC(=O)O P38443 [0,1,0,0,0,0|2,0,0]=3 50 B6R0.2 C[C@H](N)CN(C)C P35926 [0,1,0,0,0,0|3,0,0]=4 51 B6R0.2 C[C@H](O)CC(=O)O P37046 [0,1,0,0,0,0|2,0,0]=3 52 B6R0.3 CCC(C)C(C)N O31127 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.3 CCC(N)C(C)O L20519 [0,1,0,0,0,0|1,0,2]=4 54 B6R0.3 CCC(N)C(N)=O P35312 [0,1,0,0,0,0|2,0,0]=3 55 B6R0.3 CC[C@@H](Br)C(=O)O P45858 [0,1,0,0,0,0|2,0,0]=3 56 B6R0.3 CC[C@@H](O)C(=O)O P40022 [0,1,0,0,0,0|2,0,0]=3 57 B6R0.3 CC[C@H](Br)C(=O)O P45751 [0,1,0,0,0,0|2,0,0]=3 58 B6R0.3 CC[C@H](O)C(=O)O P38746 [0,1,0,0,0,0|2,0,0]=3 59 B6R0.3 CNC(C)C(N)=O P41317 [0,1,0,0,0,0|3,0,0]=4 60 B6R0.3 CO[C@@H](C)C(=O)O I-9183 [0,1,0,0,0,0|3,0,0]=4 61 B6R0.3 C[C@@H](CN)C(=O)O Q69056 [0,1,0,0,0,0|3,0,0]=4 62 B6R0.3 C[C@@H](CN)C(=O)O Q69059 [0,1,0,0,0,0|3,0,0]=4 63 B6R0.3 C[C@H](CN)C(=O)O Q69061 [0,1,0,0,0,0|3,0,0]=4 64 B6R0.3 C[C@H](CN)C(=O)O Q69064 [0,1,0,0,0,0|3,0,0]=4 65 B6R0.3 C[C@H](CO)C(=O)O 10021 [0,1,0,0,0,0|3,0,0]=4 66 B6R0.3 C\C=C(/F)C(=O)O F-4310 [0,1,0,0,0,0|2,0,1]=4 67 B6R0.3 NCC(N)C(=O)O P37494 [0,1,0,0,0,0|3,0,0]=4 68 B6R0.3 NCC(O)C(=O)O O28965 [0,1,0,0,0,0|3,0,0]=4 69 B6R0.3 NC[C@@H](O)C(=O)O 10685 [0,1,0,0,0,0|3,0,0]=4 70 B6R0.3 NC[C@H](N)C(=O)O P40075 [0,1,0,0,0,0|3,0,0]=4 71 B6R0.4 C#CCNC(C)=O P36776 [0,1,0,0,0,0|1,0,1]=3 72 B6R0.4 C#CCOC(N)=O O30954 [0,1,0,0,0,0|1,1,1]=4 73 B6R0.4 CC(C)NCCCl O34399 [0,1,0,0,0,0|2,0,1]=4 74 B6R0.4 CCNCC(=O)O P37534 [0,1,0,0,0,0|2,0,0]=3 75 B6R0.4 CCNCC(N)=O P36580 [0,1,0,0,0,0|2,0,0]=3 76 B6R0.4 CN(C)CCCBr O34500 [0,1,0,0,0,0|3,0,0]=4 77 B6R0.4 CNCCC(=O)O P36779 [0,1,0,0,0,0|2,0,0]=3 78 B6R0.4 CNCCC(=O)O P39205 [0,1,0,0,0,0|2,0,0]=3 79 B6R0.4 CNCCC(C)O P38146 [0,1,0,0,0,0|1,0,2]=4 80 B6R0.4 CNCCC(N)=O P37896 [0,1,0,0,0,0|2,0,0]=3 81 B6R0.4 O=C(O)\C=C\CBr P41388 [0,1,0,0,0,0|2,0,1]=4 82 B6R0.5 CCCS(N)(=O)=O O34092 [0,1,0,0,0,0|3,0,0]=4 83 B6R0.5 CS(=O)(=O)CCBr H-8028 [0,1,0,0,0,0|3,0,0]=4 84 B6R0.5 CS(=O)(=O)CCCl O31078 [0,1,0,0,0,0|3,0,0]=4 85 B6R0.5 CS(=O)(=O)CCN P43261 [0,1,0,0,0,0|3,0,0]=4 86 B6R1.2 CC1CCCN1 Q61737 [0,0,0,1,0,0|2,0,1]=4 87 B6R1.2 C[C@@H]1CCCN1 L14631 [0,0,0,1,0,0|2,0,1]=4 88 B6R1.2 FC1=CCNC1 Q63558 [0,0,0,1,0,0|3,0,0]=4 89 B6R1.2 IC1=COCC1 Q53484 [0,0,0,1,0,0|3,0,0]=4 90 B6R1.2 IC1CCCC1 I-9679 [0,0,0,1,0,0|2,0,1]=4 91 B6R1.2 NN1CCCC1 M23462 [0,0,0,1,0,0|3,0,0]=4 92 B6R1.2 O=C1CCNC1 C-2247 [0,0,0,1,0,0|2,0,0]=3 93 B6R1.2 O=C1CCNC1 S72535 [0,0,0,1,0,0|2,0,0]=3 94 B6R1.2 O=C1CCOC1 B-1767 [0,0,0,1,0,0|2,0,0]=3 95 B6R1.2 O=C1CCSC1 G-7753 [0,0,0,1,0,0|2,0,0]=3 96 B6R1.2 S=C1NCCO1 O31137 [0,0,0,1,0,0|1,2,0]=4 97 B6R1.3 CCNC1CC1 P36705 [0,0,0,1,0,0|2,0,1]=4 98 B6R1.5 C=C1CC(N)C1 P48610 [0,0,0,1,0,0|3,0,0]=4 99 B6R1.5 C=C1CC(O)C1 P45320 [0,0,0,1,0,0|3,0,0]=4 100 B6R1.5 CC1CC(=O)C1 L18001 [0,0,0,1,0,0|1,0,0]=2 101 B6R1.5 CC1CC(C)N1 P47027 [0,0,0,1,0,0|2,0,1]=4 102 B6R1.5 CC1CC(C)N1 P48835 [0,0,0,1,0,0|2,0,1]=4 103 B6R1.5 CC1CC(N)C1 P44935 [0,0,0,1,0,0|2,0,1]=4 104 B6R1.5 CC1CC(N)C1 P44936 [0,0,0,1,0,0|2,0,1]=4 105 B6R1.5 CC1CC(O)C1 P44316 [0,0,0,1,0,0|1,0,2]=4 106 B6R1.5 CN1CC(=O)C1 L18430 [0,0,0,1,0,0|2,0,0]=3 107 B6R1.5 CN1CC(=O)C1 P49738 [0,0,0,1,0,0|2,0,0]=3 108 B6R1.5 C[C@@H]1C[C@@H](C)N1 P45580 [0,0,0,1,0,0|2,0,1]=4 109 B6R1.5 C[C@H]1C[C@@H](C)N1 P50117 [0,0,0,1,0,0|2,0,1]=4 110 B6R1.5 C[C@H]1C[C@@H](N)C1 O33385 [0,0,0,1,0,0|2,0,1]=4 111 B6R1.5 C[C@H]1C[C@@H](N)C1 P46389 [0,0,0,1,0,0|2,0,1]=4 112 B6R1.5 C[C@H]1C[C@@H](O)C1 P46931 [0,0,0,1,0,0|1,0,2]=4 113 B6R1.5 C[C@H]1C[C@H](C)N1 P45579 [0,0,0,1,0,0|2,0,1]=4 114 B6R1.5 C[C@H]1C[C@H](N)C1 P46388 [0,0,0,1,0,0|2,0,1]=4 115 B6R1.5 C[C@H]1C[C@H](N)C1 P50114 [0,0,0,1,0,0|2,0,1]=4 116 B6R1.5 C[C@H]1C[C@H](O)C1 P47360 [0,0,0,1,0,0|1,0,2]=4 117 B6R1.5 NC1CC(=O)C1 C-3677 [0,0,0,1,0,0|2,0,0]=3 118 B6R1.5 NC1CC(=O)C1 P44186 [0,0,0,1,0,0|2,0,0]=3 119 B6R1.5 O=C1CC(Br)C1 G-6311 [0,0,0,1,0,0|2,0,0]=3 120 B6R1.5 O=C1CC(F)C1 H-8760 [0,0,0,1,0,0|2,0,0]=3 121 B6R1.5 O=C1CC(O)C1 F-4733 [0,0,0,1,0,0|2,0,0]=3 122 B6R1.10 CC1(Br)CCC1 P45156 [0,0,0,1,0,0|2,0,1]=4 123 B6R1.10 CC1(C)CCN1 P49830 [0,0,0,1,0,0|2,0,1]=4 124 B6R1.10 CC1(C)CCN1 P49838 [0,0,0,1,0,0|2,0,1]=4 125 B6R1.10 CC1(I)CCC1 P44701 [0,0,0,1,0,0|2,0,1]=4 126 B6R1.10 CC1(N)CCC1 L13595 [0,0,0,1,0,0|2,0,1]=4 127 B6R1.10 CC1(N)CCC1 P45646 [0,0,0,1,0,0|2,0,1]=4 128 B6R1.10 CC1(O)CCC1 P39996 [0,0,0,1,0,0|1,0,2]=4 129 B6R1.11 CC(N)C1CC1 A-640 [0,0,0,1,0,0|2,0,1]=4 130 B6R1.11 CC(N)C1CC1 A-640-HCL [0,0,0,1,0,0|2,0,1]=4 131 B6R1.11 C[C@@H](N)C1CC1 P46530 [0,0,0,1,0,0|2,0,1]=4 132 B6R1.11 C[C@H](N)C1CC1 L14639 [0,0,0,1,0,0|2,0,1]=4 133 B6R1.11 C[C@H](O)C1CC1 K13410 [0,0,0,1,0,0|1,0,2]=4 134 B3R0.1 CCNN H-8579 [2,0,0,0,0,0|2,0,0]=4 135 B3R0.1 CCNN O31940 [2,0,0,0,0,0|2,0,0]=4 136 B3R0.2 CC(=O)[O-] P38729 [2,0,0,0,0,0|0,1,0]=3 137 B3R0.2 CC(=O)[O-] P40879 [2,0,0,0,0,0|0,1,0]=3 138 B3R0.2 C[PH](C)=O O30537 [2,0,0,0,0,0|1,0,0]=3 139 B5R0.3 C#CC(=O)NC L19171 [1,1,0,0,0,0|0,0,2]=4 140 B5R0.3 CCC(C)NN O30637 [1,1,0,0,0,0|1,0,1]=4 141 B5R0.3 CNC(=O)CBr P38653 [1,1,0,0,0,0|1,0,0]=3 142 B5R0.3 CNC(=O)CN P37877 [1,1,0,0,0,0|1,0,0]=3 143 B5R0.3 CNC(=O)CO P37539 [1,1,0,0,0,0|1,0,0]=3 144 B5R0.3 COC(=N)CCl P36514 [1,1,0,0,0,0|1,1,0]=4 145 B5R0.5 CC(C)S(N)=O O29745 [1,1,0,0,0,0|2,0,0]=4 146 B5R0.5 CC(Cl)C(=N)N L21176 [1,1,0,0,0,0|2,0,0]=4 147 B5R0.5 CC(N)C(C)O P38125 [1,1,0,0,0,0|0,0,2]=4 148 B5R0.5 CC(N)C(N)=O P37963 [1,1,0,0,0,0|1,0,0]=3 149 B5R0.5 CC(O)C(N)=O P39940 [1,1,0,0,0,0|1,0,0]=3 150 B5R0.5 C[C@@H](O)C(=N)N P38252 [1,1,0,0,0,0|2,0,0]=4 151 B5R0.5 C[C@@H](O)C(N)=O P37171 [1,1,0,0,0,0|1,0,0]=3 152 B5R0.5 C[C@H](O)C(=N)N P41718 [1,1,0,0,0,0|2,0,0]=4 153 B5R0.2 CCNCCCl L21040 [1,1,0,0,0,0|1,0,1]=4 154 B5R0.2 CNCCSC M23087 [1,1,0,0,0,0|2,0,0]=4 155 B5R0.2 CSCCCN P39434 [1,1,0,0,0,0|2,0,0]=4 156 B7R0.2 C#CC(=O)OC(C)C S86242 [0,2,0,0,0,0|0,1,1]=4 157 B7R0.2 C=CC(=O)CC(C)C L19279 [0,2,0,0,0,0|1,0,1]=4 158 B7R0.2 CC(C)NC(=O)CBr P36229 [0,2,0,0,0,0|1,0,0]=3 159 B7R0.2 CC(C)NC(=O)CN P36647 [0,2,0,0,0,0|1,0,0]=3 160 B7R0.2 CC(C)NC(=O)CN P37073 [0,2,0,0,0,0|1,0,0]=3 161 B7R0.2 CCC(=O)CC(=O)O P43007 [0,2,0,0,0,0|2,0,0]=4 162 B7R0.2 CCC(=O)CC(C)=O O31794 [0,2,0,0,0,0|1,0,0]=3 163 B7R0.2 CC[C@@H](N)CC(=O)O M23217 [0,2,0,0,0,0|2,0,0]=4 164 B7R0.2 CC[C@H](N)CC(=O)O M23203 [0,2,0,0,0,0|2,0,0]=4 165 B7R0.2 COC(=O)CC(C)N P41489 [0,2,0,0,0,0|1,0,0]=3 166 B7R0.2 COC(=O)CN(C)C P36457 [0,2,0,0,0,0|2,0,0]=4 167 B7R0.2 COC(=O)C[C@@H](C)N Q68958 [0,2,0,0,0,0|1,0,0]=3 168 B7R0.2 NCC(O)CC(=O)O P35068 [0,2,0,0,0,0|2,0,0]=4 169 B7R0.2 N[C@@H](CO)CC(=O)O Q68983 [0,2,0,0,0,0|2,0,0]=4 170 B7R0.2 N[C@@H](CO)CC(=O)O Q68986 [0,2,0,0,0,0|2,0,0]=4 171 B7R0.2 N[C@H](CO)CC(=O)O Q68987 [0,2,0,0,0,0|2,0,0]=4 172 B7R0.2 N[C@H](CO)CC(=O)O Q68989 [0,2,0,0,0,0|2,0,0]=4 173 B7R0.3 CCCNC(=O)CN P36648 [0,2,0,0,0,0|1,0,0]=3 174 B7R0.3 CC\C=C\C(=O)OC Q70108 [0,2,0,0,0,0|1,0,0]=3 175 B7R0.3 CNC(=O)CCCN P40550 [0,2,0,0,0,0|1,0,0]=3 176 B7R0.3 CNCCC(=O)NC P37767 [0,2,0,0,0,0|1,0,0]=3 177 B7R0.3 CNCCC(=O)OC P36826 [0,2,0,0,0,0|1,0,0]=3 178 B7R0.5 C#CCN(C)C(C)=O P40328 [0,2,0,0,0,0|1,0,1]=4 179 B7R0.5 CC(=O)N(C)CCN P35211 [0,2,0,0,0,0|1,0,0]=3 180 B7R0.5 CCC[C@H](O)C(=O)O P51274 [0,2,0,0,0,0|2,0,0]=4 181 B7R0.5 CCNC(C)C(=O)O P36832 [0,2,0,0,0,0|1,0,1]=4 182 B7R0.5 CCN[C@@H](C)C(=O)O P36816 [0,2,0,0,0,0|1,0,1]=4 183 B7R0.5 CCN[C@H](C)C(=O)O P35138 [0,2,0,0,0,0|1,0,1]=4 184 B7R0.5 CCOC(=O)C(=O)O P37044 [0,2,0,0,0,0|0,1,1]=4 185 B7R0.5 CN(C)C(=O)CCCl P40567 [0,2,0,0,0,0|2,0,0]=4 186 B7R0.5 CN(C)C(=O)CCN O33598 [0,2,0,0,0,0|2,0,0]=4 187 B7R0.5 CNCC(=O)N(C)C P40286 [0,2,0,0,0,0|2,0,0]=4 188 B7R0.5 COC[C@@H](N)C(=O)O P35719 [0,2,0,0,0,0|2,0,0]=4 189 B7R0.5 COC[C@H](N)C(=O)O P38808 [0,2,0,0,0,0|2,0,0]=4 190 B7R0.5 N[C@@H](CCBr)C(=O)O P41033 [0,2,0,0,0,0|2,0,0]=4 191 B7R0.5 N[C@@H](CCS)C(=O)O A-694 [0,2,0,0,0,0|2,0,0]=4 192 B7R0.7 CCNC(=O)CC#N P41076 [0,2,0,0,0,0|1,0,0]=3 193 B7R0.7 CCNC(=O)CCN P36830 [0,2,0,0,0,0|1,0,0]=3 194 B7R0.7 CCNC(=O)CNC P35209 [0,2,0,0,0,0|1,0,0]=3 195 B7R0.7 CCNC(=O)CNC P39556 [0,2,0,0,0,0|1,0,0]=3 196 B7R0.7 CCOC(=O)CCI P36879 [0,2,0,0,0,0|0,1,0]=3 197 B7R0.7 CCOC(=O)NCO Q69358 [0,2,0,0,0,0|0,1,0]=3 198 B7R0.7 CCOC(=O)\C=C\[O-] I-9388 [0,2,0,0,0,0|0,1,1]=4 199 B7R0.10 CCC(=O)N(C)OC P42839 [0,2,0,0,0,0|2,0,0]=4 200 B7R0.10 CCN(C)C(=O)CN P36486 [0,2,0,0,0,0|1,0,0]=3 201 B7R0.10 CN[C@@H](C)C(=O)OC P40007 [0,2,0,0,0,0|2,0,0]=4 202 B7R0.10 COC(=O)C(C)CN P35475 [0,2,0,0,0,0|2,0,0]=4 203 B7R0.10 COC(=O)[C@@H](N)CN P41137 [0,2,0,0,0,0|2,0,0]=4 204 B7R0.16 CC(C)[C@@H](O)C(=O)O P40530 [0,2,0,0,0,0|2,0,0]=4 205 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O P39382 [0,2,0,0,0,0|2,0,0]=4 206 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O Q70089 [0,2,0,0,0,0|2,0,0]=4 207 B7R0.13 CC(=O)C(C)(C)CO O34551 [0,2,0,0,0,0|2,0,0]=4 208 B7R0.13 CCC(C)(N)C(=O)O P37187 [0,2,0,0,0,0|2,0,0]=4 209 B7R0.13 CC[C@@](C)(N)C(=O)O Q68927 [0,2,0,0,0,0|2,0,0]=4 210 B7R0.13 CC[C@](C)(N)C(=O)O Q68924 [0,2,0,0,0,0|2,0,0]=4 211 B7R0.15 CCC(NC)C(=O)O P42253 [0,2,0,0,0,0|2,0,0]=4 212 B7R0.4 CC(=O)NCCCN P38199 [0,2,0,0,0,0|1,0,0]=3 213 B7R0.4 CNCCNC(C)=O P41559 [0,2,0,0,0,0|1,0,0]=3 214 B7R0.4 COCCCC(=O)O P39031 [0,2,0,0,0,0|2,0,0]=4 215 B7R0.4 NCCNCC(=O)O O28634 [0,2,0,0,0,0|2,0,0]=4 216 B7R0.4 NCCOCC(=O)O P35961 [0,2,0,0,0,0|1,1,0]=4 217 B7R0.6 CC(=O)OCC(C)O P36972 [0,2,0,0,0,0|0,1,0]=3 218 B7R0.6 CC(C)OCC(=O)O P38749 [0,2,0,0,0,0|1,1,0]=4 219 B7R0.6 O=C(O)CCC(F)F S72753 [0,2,0,0,0,0|2,0,0]=4 220 B7R0.8 CNCCS(C)(=O)=O P39970 [0,2,0,0,0,0|2,0,0]=4 221 B7R0.8 CS(=O)(=O)NCCN P35901 [0,2,0,0,0,0|2,0,0]=4 222 B5R1.2 C=C1CCC1 P49771 [1,0,0,1,0,0|1,0,0]=3 223 B5R1.2 C=C1COC1 Q53034 [1,0,0,1,0,0|2,0,0]=4 224 B5R1.2 CC1CCN1 M22690 [1,0,0,1,0,0|1,0,1]=4 225 B5R1.2 CC1CCN1 P44577 [1,0,0,1,0,0|1,0,1]=4 226 B5R1.2 CC1CCO1 Q53239 [1,0,0,1,0,0|0,0,2]=4 227 B5R1.2 C[C@@H]1CCN1 P45172 [1,0,0,1,0,0|1,0,1]=4 228 B5R1.2 C[C@@H]1CCO1 Q53238 [1,0,0,1,0,0|0,0,2]=4 229 B5R1.2 C[C@H]1CCN1 P44797 [1,0,0,1,0,0|1,0,1]=4 230 B5R1.2 C[C@H]1CCO1 Q53237 [1,0,0,1,0,0|0,0,2]=4 231 B5R1.2 IC1CCC1 L21363 [1,0,0,1,0,0|1,0,1]=4 232 B5R1.2 NC1CCC1 P45382 [1,0,0,1,0,0|1,0,1]=4 233 B5R1.2 O=C1CCN1 P35040 [1,0,0,1,0,0|1,0,0]=3 234 B5R1.2 O=C1CNC1 C-2452 [1,0,0,1,0,0|1,0,0]=3 235 B5R1.2 O=C1COC1 A-880 [1,0,0,1,0,0|1,0,0]=3 236 B5R1.2 O=C1CSC1 A-895 [1,0,0,1,0,0|1,0,0]=3 237 B5R1.5 CC1(Br)CC1 L14741 [1,0,0,1,0,0|1,0,1]=4 238 B5R1.5 CC1(N)CC1 F-4521 [1,0,0,1,0,0|1,0,1]=4 239 B5R1.5 CC1(O)CC1 F-4583 [1,0,0,1,0,0|0,0,2]=4 240 B5R1.1 C1CSCO1 P51538 [1,0,0,1,0,0|0,0,2]=4 241 B7R1.1 BrCC1=CCCC1 G-5335 [0,1,0,1,0,0|2,0,0]=4 242 B7R1.1 O=CC1=CCCC1 O33977 [0,1,0,1,0,0|1,0,0]=3 243 B7R1.1 O=CC1=CCCO1 O29864 [0,1,0,1,0,0|0,1,1]=4 244 B7R1.2 CC1=NC(C)CO1 M15289 [0,1,0,1,0,0|1,0,1]=4 245 B7R1.2 CC1CNC(=O)C1 L13710 [0,1,0,1,0,0|1,0,0]=3 246 B7R1.2 CC1CNC(=O)O1 P51279 [0,1,0,1,0,0|0,1,0]=3 247 B7R1.2 C[C@@H]1CNC(=O)C1 L22301 [0,1,0,1,0,0|1,0,0]=3 248 B7R1.2 C[C@@H]1CNC(=O)O1 P42625 [0,1,0,1,0,0|0,1,0]=3 249 B7R1.2 C[C@H]1CNC(=O)C1 L18264 [0,1,0,1,0,0|1,0,0]=3 250 B7R1.2 N=C1CSC(=O)N1 L20743 [0,1,0,1,0,0|1,0,1]=4 251 B7R1.2 NC1=CC(=O)CC1 O29931 [0,1,0,1,0,0|1,0,1]=4 252 B7R1.2 NC1CNC(=O)C1 G-6478 [0,1,0,1,0,0|1,0,0]=3 253 B7R1.2 NC1CNC(=O)C1 L13560 [0,1,0,1,0,0|1,0,0]=3 254 B7R1.2 N[C@@H]1CNC(=O)C1 L13184 [0,1,0,1,0,0|1,0,0]=3 255 B7R1.2 N[C@@H]1CNC(=O)C1 P44245 [0,1,0,1,0,0|1,0,0]=3 256 B7R1.2 N[C@H]1CNC(=O)C1 L13183 [0,1,0,1,0,0|1,0,0]=3 257 B7R1.2 O=C1C=CC(O)C1 O30118 [0,1,0,1,0,0|1,0,1]=4 258 B7R1.2 O=C1C=C[C@H](O)C1 Q54463 [0,1,0,1,0,0|1,0,1]=4 259 B7R1.2 O=C1CC(O)CN1 P39299 [0,1,0,1,0,0|1,0,0]=3 260 B7R1.2 O=C1CCC(=O)C1 I-9301 [0,1,0,1,0,0|1,0,1]=4 261 B7R1.2 O=C1CCC(Br)C1 Q56972 [0,1,0,1,0,0|1,0,0]=3 262 B7R1.2 O=C1CCC(F)C1 Q55724 [0,1,0,1,0,0|1,0,0]=3 263 B7R1.2 O=C1CCC(O)C1 H-8145 [0,1,0,1,0,0|1,0,0]=3 264 B7R1.2 O=C1CNC(=O)C1 L18257 [0,1,0,1,0,0|1,0,1]=4 265 B7R1.2 O=C1C[C@@H](O)CN1 M22799 [0,1,0,1,0,0|1,0,0]=3 266 B7R1.2 O=C1C[C@@H](S)CN1 I-9138 [0,1,0,1,0,0|1,0,0]=3 267 B7R1.3 BrC1=CCCCC1 N24288 [0,1,0,1,0,0|2,0,0]=4 268 B7R1.3 BrC1=CCCNC1 Q65300 [0,1,0,1,0,0|2,0,0]=4 269 B7R1.3 C=C1CCCNC1 Q59836 [0,1,0,1,0,0|2,0,0]=4 270 B7R1.3 C=C1CCCOC1 Q54979 [0,1,0,1,0,0|1,1,0]=4 271 B7R1.3 C=C1CCNCC1 H-8338 [0,1,0,1,0,0|2,0,0]=4 272 B7R1.3 C=C1CCNCC1 Q55164 [0,1,0,1,0,0|2,0,0]=4 273 B7R1.3 C=C1CCOCC1 L13714 [0,1,0,1,0,0|2,0,0]=4 274 B7R1.3 CC1=CCCNC1 I-9121 [0,1,0,1,0,0|2,0,0]=4 275 B7R1.3 CC1=CCNCC1 I-9119 [0,1,0,1,0,0|2,0,0]=4 276 B7R1.3 N=C1NCCCO1 L19177 [0,1,0,1,0,0|1,1,0]=4 277 B7R1.3 NC1=NCCCN1 M15172 [0,1,0,1,0,0|2,0,0]=4 278 B7R1.3 O=C1C=CCCN1 O34600 [0,1,0,1,0,0|1,0,1]=4 279 B7R1.3 O=C1C=CCOC1 L22520 [0,1,0,1,0,0|1,0,1]=4 280 B7R1.3 O=C1C=COCC1 Q54629 [0,1,0,1,0,0|1,0,1]=4 281 B7R1.3 O=C1CC=CCC1 Q53604 [0,1,0,1,0,0|1,0,1]=4 282 B7R1.3 O=C1CCCNC1 A-184 [0,1,0,1,0,0|1,0,0]=3 283 B7R1.3 O=C1CCCOC1 G-6070 [0,1,0,1,0,0|0,1,0]=3 284 B7R1.3 O=C1CCCSC1 G-5937 [0,1,0,1,0,0|0,0,0]=2 285 B7R1.3 O=C1CCOCC1 B-1770 [0,1,0,1,0,0|1,0,0]=3 286 B7R1.3 O=C1CCSCC1 C-2949 [0,1,0,1,0,0|1,0,0]=3 287 B7R1.3 O=C1CNCCO1 O28295 [0,1,0,1,0,0|0,1,0]=3 288 B7R1.3 O=C1COCCN1 B-1038 [0,1,0,1,0,0|1,0,0]=3 289 B7R1.3 O=C1OCCCO1 P43743 [0,1,0,1,0,0|0,1,0]=3 290 B7R1.4 CC1CCNC1=O O30375 [0,1,0,1,0,0|1,0,0]=3 291 B7R1.4 CN1CCCC1=N Q59266 [0,1,0,1,0,0|2,0,0]=4 292 B7R1.4 CN1CCNC1=S O29860 [0,1,0,1,0,0|1,1,0]=4 293 B7R1.4 C[C@@H]1CCNC1=O Q61716 [0,1,0,1,0,0|1,0,0]=3 294 B7R1.4 C[C@H]1CCNC1=O Q61658 [0,1,0,1,0,0|1,0,0]=3 295 B7R1.4 NC1CCNC1=O F-4440 [0,1,0,1,0,0|1,0,0]=3 296 B7R1.4 NN1CCCC1=O P51102 [0,1,0,1,0,0|1,0,0]=3 297 B7R1.4 N[C@@H]1CCNC1=O F-4458 [0,1,0,1,0,0|1,0,0]=3 298 B7R1.4 N[C@H]1CCNC1=O F-4459 [0,1,0,1,0,0|1,0,0]=3 299 B7R1.4 N[C@H]1CCNC1=O L14236 [0,1,0,1,0,0|1,0,0]=3 300 B7R1.4 O=C1CCC=C1O A-670 [0,1,0,1,0,0|1,0,1]=4 301 B7R1.4 O=C1CCCC1=O L19145 [0,1,0,1,0,0|1,0,0]=3 302 B7R1.4 O=C1CCCC1O Q61720 [0,1,0,1,0,0|1,0,0]=3 303 B7R1.4 O=C1CCNC1=O Q62042 [0,1,0,1,0,0|1,0,1]=4 304 B7R1.4 O=C1NCCC1Br O31241 [0,1,0,1,0,0|1,0,0]=3 305 B7R1.4 O=C1NCCC1F Q62170 [0,1,0,1,0,0|1,0,0]=3 306 B7R1.4 O=C1NCCC1O D-2532 [0,1,0,1,0,0|1,0,0]=3 307 B7R1.4 O=C1NCC[C@@H]1F Q63592 [0,1,0,1,0,0|1,0,0]=3 308 B7R1.4 O=C1NCC[C@@H]1O F-4184 [0,1,0,1,0,0|1,0,0]=3 309 B7R1.4 O=C1NCC[C@H]1F Q63593 [0,1,0,1,0,0|1,0,0]=3 310 B7R1.4 O=C1NCC[C@H]1O O30124 [0,1,0,1,0,0|1,0,0]=3 311 B7R1.4 OC1CCC=C1Br O29401 [0,1,0,1,0,0|2,0,0]=4 312 B7R1.6 CCSC1CNC1 P46826 [0,1,0,1,0,0|1,0,1]=4 313 B7R1.6 CCSC1CNC1 P48713 [0,1,0,1,0,0|1,0,1]=4 314 B7R1.8 COC1CCC1=O P45632 [0,1,0,1,0,0|2,0,0]=4 315 B7R1.8 NCC1CNC1=O P46897 [0,1,0,1,0,0|2,0,0]=4 316 B7R1.8 O=C1CCC1CO L18510 [0,1,0,1,0,0|2,0,0]=4 317 B7R1.10 C=C1CC(CBr)C1 P49895 [0,1,0,1,0,0|2,0,0]=4 318 B7R1.10 C=C1CC(CO)C1 P49896 [0,1,0,1,0,0|2,0,0]=4 319 B7R1.10 C=CC1CC(=O)C1 P45344 [0,1,0,1,0,0|1,0,1]=4 320 B7R1.10 CCC1CC(=O)C1 P44071 [0,1,0,1,0,0|1,0,0]=3 321 B7R1.10 COC1CC(=O)C1 F-4668 [0,1,0,1,0,0|1,0,0]=3 322 B7R1.10 N#CC1CC(=O)C1 F-4231 [0,1,0,1,0,0|1,0,1]=4 323 B7R1.10 NCC1CC(=O)C1 C-2921 [0,1,0,1,0,0|1,0,0]=3 324 B7R1.10 O=C1CC(CBr)C1 G-6631 [0,1,0,1,0,0|1,0,0]=3 325 B7R1.10 O=C1CC(CBr)O1 Q57248 [0,1,0,1,0,0|0,1,0]=3 326 B7R1.10 O=C1CC(CCl)C1 L13121 [0,1,0,1,0,0|1,0,0]=3 327 B7R1.10 O=C1CC(CF)C1 P44872 [0,1,0,1,0,0|1,0,0]=3 328 B7R1.10 O=C1CC(CO)C1 D-2565 [0,1,0,1,0,0|1,0,0]=3 329 B7R1.10 O=C1CC(CO)N1 P45245 [0,1,0,1,0,0|1,0,0]=3 330 B7R1.10 O=C1C[C@H](CO)N1 Q53600 [0,1,0,1,0,0|1,0,0]=3 331 B7R1.15 C[C@@H]1NC(=O)[C@H]1N 10677 [0,1,0,1,0,0|1,0,0]=3 332 B7R1.15 C[C@@H]1NC(=O)[C@H]1N 10678 [0,1,0,1,0,0|1,0,0]=3 333 B7R1.22 CCC(=O)C1CC1 I-9941 [0,1,0,1,0,0|1,0,0]=3 334 B7R1.22 NNC(=O)C1CC1 G-5359 [0,1,0,1,0,0|2,0,0]=4 335 B7R1.25 CC1(C=O)CCC1 P45357 [0,1,0,1,0,0|1,0,1]=4 336 B7R1.12 CC1CC1C(=O)Cl O31612 [0,1,0,1,0,0|2,0,0]=4 337 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P44059 [0,1,0,1,0,0|2,0,0]=4 338 B7R1.12 C[C@@H]1C[C@H]1C(=O)O L22375 [0,1,0,1,0,0|2,0,0]=4 339 B7R1.12 C[C@H]1C[C@H]1C(=O)O O33127 [0,1,0,1,0,0|2,0,0]=4 340 B7R1.12 O=C(O)C1CC1F Q52394 [0,1,0,1,0,0|2,0,0]=4 341 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F K10809 [0,1,0,1,0,0|2,0,0]=4 342 B7R1.12 O=C(O)[C@@H]1C[C@H]1F O33126 [0,1,0,1,0,0|2,0,0]=4 343 B7R1.12 O=C(O)[C@@H]1C[C@H]1F O33327 [0,1,0,1,0,0|2,0,0]=4 344 B7R1.12 O=C(O)[C@H]1C[C@@H]1F O33229 [0,1,0,1,0,0|2,0,0]=4 345 B7R1.12 O=C(O)[C@H]1C[C@H]1F K10802 [0,1,0,1,0,0|2,0,0]=4 346 B7R1.16 CC1(C)CC(=O)C1 L21874 [0,1,0,1,0,0|1,0,0]=3 347 B7R1.16 CC1(C)CC(=O)N1 P45568 [0,1,0,1,0,0|1,0,0]=3 348 B7R1.16 CC1(N)CC(=O)C1 O33169 [0,1,0,1,0,0|1,0,0]=3 349 B7R1.16 O=C1CC(F)(F)C1 G-6519 [0,1,0,1,0,0|2,0,0]=4 350 B7R1.20 O=C(Cl)CC1CC1 Q54347 [0,1,0,1,0,0|2,0,0]=4 351 B7R1.20 O=C(O)CC1CC1 F-4292 [0,1,0,1,0,0|2,0,0]=4 352 B7R1.20 O=C(O)CC1CO1 P45743 [0,1,0,1,0,0|2,0,0]=4 353 B7R1.17 CC1(C)SCC1N Q58807 [0,1,0,1,0,0|1,0,1]=4 354 B7R1.17 CC1(C)SCC1N Q58808 [0,1,0,1,0,0|1,0,1]=4 355 B7R1.17 CC1(C)SC[C@H]1N Q58818 [0,1,0,1,0,0|1,0,1]=4 356 B7R1.18 CC(=O)C1CCC1 Q54751 [0,1,0,1,0,0|1,0,0]=3 357 B7R1.18 CC(=O)C1CNC1 P44065 [0,1,0,1,0,0|1,0,0]=3 358 B7R1.18 CC(=O)C1CNC1 P48871 [0,1,0,1,0,0|1,0,0]=3 359 B7R1.18 CC(=O)C1CNC1 P48872 [0,1,0,1,0,0|1,0,0]=3 360 B7R1.18 CC(=O)C1COC1 Q56096 [0,1,0,1,0,0|1,0,0]=3 361 B7R1.18 CC(=O)N1CCC1 P45596 [0,1,0,1,0,0|1,0,0]=3 362 B7R1.18 CS(=O)C1CNC1 P40256 [0,1,0,1,0,0|2,0,0]=4 363 B7R1.18 NC(=O)C1CCC1 O34470 [0,1,0,1,0,0|2,0,0]=4 364 B7R1.18 NC(=O)C1CCN1 O28301 [0,1,0,1,0,0|2,0,0]=4 365 B7R1.18 NC(=O)C1CNC1 C-2241 [0,1,0,1,0,0|2,0,0]=4 366 B7R1.18 NC(=O)C1CNC1 L21539 [0,1,0,1,0,0|2,0,0]=4 367 B7R1.18 NC(=O)N1CCC1 P45464 [0,1,0,1,0,0|2,0,0]=4 368 B7R1.18 O=C(O)C1CCN1 B-1112 [0,1,0,1,0,0|2,0,0]=4 369 B7R1.18 O=C(O)C1CCO1 D-2702 [0,1,0,1,0,0|1,1,0]=4 370 B7R1.18 O=C(O)C1CNC1 A-422 [0,1,0,1,0,0|2,0,0]=4 371 B7R1.18 O=C(O)C1CNC1 P42961 [0,1,0,1,0,0|2,0,0]=4 372 B7R1.18 O=C(O)C1COC1 A-970 [0,1,0,1,0,0|2,0,0]=4 373 B7R1.18 O=C(O)C1CSC1 H-8019 [0,1,0,1,0,0|2,0,0]=4 374 B7R1.18 O=C(O)[C@@H]1CCN1 B-1110 [0,1,0,1,0,0|2,0,0]=4 375 B7R1.18 O=C(O)[C@@H]1CCN1 P46195 [0,1,0,1,0,0|2,0,0]=4 376 B7R1.18 O=C(O)[C@@H]1CCO1 Q62698 [0,1,0,1,0,0|1,1,0]=4 377 B7R1.18 O=C(O)[C@H]1CCN1 B-1109 [0,1,0,1,0,0|2,0,0]=4 378 B7R1.18 O=C(O)[C@H]1CCN1 P45364 [0,1,0,1,0,0|2,0,0]=4 379 B7R1.18 O=C(O)[C@H]1CCO1 Q62699 [0,1,0,1,0,0|1,1,0]=4 380 B7R1.18 O=C([O-])C1=CCC1 P50045 [0,1,0,1,0,0|2,0,0]=4 381 B7R1.19 CC1(C(=O)Cl)CC1 L13117 [0,1,0,1,0,0|2,0,0]=4 382 B7R1.19 CC1(C(=O)O)CC1 G-6948 [0,1,0,1,0,0|2,0,0]=4 383 B7R1.19 CC1(C(N)=O)CC1 O34284 [0,1,0,1,0,0|2,0,0]=4 384 B7R1.19 NC(=O)C1(N)CC1 L22305 [0,1,0,1,0,0|2,0,0]=4 385 B7R1.19 NC(=O)C1(N)CC1 P41484 [0,1,0,1,0,0|2,0,0]=4 386 B7R1.19 NC1(C(=O)O)CC1 G-5950 [0,1,0,1,0,0|2,0,0]=4 387 B7R1.19 O=C(O)C1(Br)CC1 O34313 [0,1,0,1,0,0|2,0,0]=4 388 B7R1.19 O=C(O)C1(F)CC1 O33313 [0,1,0,1,0,0|2,0,0]=4 389 B7R1.19 O=C(O)C1(O)CC1 I-9870 [0,1,0,1,0,0|2,0,0]=4