0 B9R0.39 CC(C)C[C@@H](CN)C(O)=O AK119214 [0,0,0,0,0,0|3,0,1]=4 1 B9R0.39 CC(C)C[C@H](CN)C(O)=O AK119217 [0,0,0,0,0,0|3,0,1]=4 2 B9R0.39 CCC(NC(C)=O)C(O)=O AK170144 [0,0,0,0,0,0|1,0,0]=1 3 B9R0.39 CC[C@@H](NC(C)=O)C(O)=O AK-87748 [0,0,0,0,0,0|1,0,0]=1 4 B9R0.39 N([C@H](CC(=O)O)C(=O)O)C AK-44365 [0,0,0,0,0,0|4,0,0]=4 5 B9R0.39 O=C(O)CC(C(O)=O)NC AK-47942 [0,0,0,0,0,0|4,0,0]=4 6 B9R0.39 SC[C@@H](C(O)=O)NC(C)=O AK-46577 [0,0,0,0,0,0|0,0,0]=0 7 B8R0.23 C(=O)([C@@H](NC(=O)C)C)O AK-44154 [1,0,0,0,0,0|0,0,0]=1 8 B8R0.23 C[C@@H](NC(C)=O)C(O)=O AK-80484 [1,0,0,0,0,0|0,0,0]=1 9 B8R0.23 NC(CC(N)=O)C(O)=O AK-44638 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.23 N[C@@H](CC(O)=O)C(O)=O AK-81235 [1,0,0,0,0,0|3,0,0]=4 11 B8R0.23 N[C@H](CC(N)=O)C(=O)O AK-54079 [1,0,0,0,0,0|3,0,0]=4 12 B8R0.23 N[C@H](CC(O)=O)C(O)=O AK-47468 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.23 O=C(O)C(C)CC(O)=O AK114636 [1,0,0,0,0,0|2,0,0]=3 14 B8R0.23 O=C(O)[C@@H](N)CC(N)=O AK143332 [1,0,0,0,0,0|3,0,0]=4 15 B8R0.23 O=C(O)[C@@H](O)CC(O)=O AK-77850 [1,0,0,0,0,0|2,1,0]=4 16 B8R0.23 O=C(O)[C@H](O)CC(O)=O AK-88657 [1,0,0,0,0,0|2,1,0]=4 17 B10R0.23 O=C(O)C(CNC)NC(C)=O AK434815 [0,1,0,0,0,0|1,0,0]=2 18 B10R0.54 CC[C@@H](NC(C)C)C(OC)=O AK545576 [0,1,0,0,0,0|2,0,1]=4 19 B10R0.54 O=C(OC)C(NC(C)=O)CCl AK-33852 [0,1,0,0,0,0|1,0,0]=2 20 B10R0.162 [C@H](NC(C)=O)(C(C)C)C(=O)O AK-47407 [0,1,0,0,0,0|1,0,0]=2 21 B10R1.64 CC(OC1C(NCC1)=O)=O AK146052 [0,0,0,1,0,0|3,0,0]=4 22 B10R1.113 O=C(C1CC(NCC1)=O)O AK-51685 [0,0,0,1,0,0|3,0,0]=4 23 B10R1.113 O=C(C1NC(C)CCC1)O AK-50292 [0,0,0,1,0,0|2,0,1]=4 24 B10R1.113 O=C1N[C@H]([C@@](O)=O)CCC1 AK-44820 [0,0,0,1,0,0|1,0,0]=2 25 B10R1.113 OC(=O)C1CCCC(=O)C1 AK-64002 [0,0,0,1,0,0|2,0,0]=3 26 B8R0.18 CC(C)[C@@H](CN)C(O)=O AK119228 [0,0,0,0,1,0|2,0,1]=4 27 B8R0.18 CC(C)[C@H](CN)C(O)=O AK119232 [0,0,0,0,1,0|2,0,1]=4 28 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [2,0,0,0,0,0|1,0,0]=3 29 B7R0.6 CC(=O)NCC(O)=O AK-49883 [2,0,0,0,0,0|0,0,0]=2 30 B7R0.6 O=C(O)CNC(N)=N AK144672 [2,0,0,0,0,0|2,0,0]=4 31 B9R0.11 C(C(C(O)=O)(C)C)C(O)=O AK-47302 [1,1,0,0,0,0|2,0,0]=4 32 B9R0.11 CC(OC(C)(C)C(Cl)=O)=O AK109322 [1,1,0,0,0,0|2,0,0]=4 33 B9R0.23 C[C@@H](NC(C)=O)C(OC)=O AK-80485 [1,1,0,0,0,0|0,0,0]=2 34 B9R0.23 C[C@H](NC(C)=O)C(OC)=O AK-80482 [1,1,0,0,0,0|0,0,0]=2 35 B9R0.42 O=C(O)C(N)CC(OC)=O AK109363 [1,1,0,0,0,0|2,0,0]=4 36 B9R0.42 O=C(O)[C@@H](N)CC(OC)=O AK-48824 [1,1,0,0,0,0|2,0,0]=4 37 B9R0.42 O=C(O)[C@H](C)CC(OC)=O AK-93758 [1,1,0,0,0,0|1,0,0]=3 38 B9R0.42 O=C(O)[C@H](N)CC(OC)=O AK112678 [1,1,0,0,0,0|2,0,0]=4 39 B9R0.42 [C@@H](N)(CC(=O)OC)C(O)=O AK-43922 [1,1,0,0,0,0|2,0,0]=4 40 B9R0.54 CC(C(C(O)=O)C(O)=O)C AK-73111 [0,1,0,0,1,0|2,0,0]=4 41 B11R0.115 CC[C@H](C)[C@@H](C(O)=O)NC(C)=O AK-81088 [0,2,0,0,0,0|1,0,0]=3 42 B11R0.160 C(C(NC(C)=O)C(O)=O)CSC AK-46621 [0,2,0,0,0,0|0,0,0]=2 43 B11R0.160 CCCC[C@H](NC(C)=O)C(O)=O AK106110 [0,2,0,0,0,0|1,0,0]=3 44 B11R0.108 CC(C)[C@@H](NC(OC)=O)C(O)=O AK187931 [0,2,0,0,0,0|1,0,0]=3 45 B11R0.108 CC(C)[C@H](NC(CN)=O)C(O)=O AK-80445 [0,2,0,0,0,0|1,0,0]=3 46 B11R0.108 CC(C)[C@H](NC(OC)=O)C(O)=O AK-86301 [0,2,0,0,0,0|1,0,0]=3 47 B9R1.6 N1CCCC[C@H]1C(=O)O AK-51322 [1,0,0,1,0,0|1,0,1]=4 48 B9R1.6 N1CCNC[C@@H]1C(=O)O AK-46417 [1,0,0,1,0,0|1,0,1]=4 49 B9R1.6 N1CCNC[C@H]1C(=O)O AK-33494 [1,0,0,1,0,0|1,0,1]=4 50 B9R1.6 O=C(C1CNCCN1)O AK-44180 [1,0,0,1,0,0|1,0,1]=4 51 B9R1.6 O=C(C1NCCCC1)O AK-35539 [1,0,0,1,0,0|1,0,1]=4 52 B9R1.6 O=C(C1NCCCC1)O AK126108 [1,0,0,1,0,0|1,0,1]=4 53 B9R1.6 O=C(C1NCCNC1)O AK-34591 [1,0,0,1,0,0|1,0,1]=4 54 B9R1.6 O=C(C1NCCOC1)O AK-53947 [1,0,0,1,0,0|0,1,1]=4 55 B9R1.6 O=C([C@@H]1NCCCC1)O AK-44408 [1,0,0,1,0,0|1,0,1]=4 56 B9R1.6 O=C([C@@H]1NCCOC1)O AK162039 [1,0,0,1,0,0|0,1,1]=4 57 B9R1.6 O=C([C@H]1NCCCC1)O AK-44409 [1,0,0,1,0,0|1,0,1]=4 58 B9R1.6 O=C([C@H]1NCCOC1)O AK-32781 [1,0,0,1,0,0|0,1,1]=4 59 B9R1.6 O=C([C@H]1NCCOC1)O AK109013 [1,0,0,1,0,0|0,1,1]=4 60 B9R1.35 O=C(C1CCC(N1)=O)O AK-41431 [1,0,0,1,0,0|1,0,0]=3 61 B9R1.35 O=C(C1CCC(O1)=O)O AK154758 [1,0,0,1,0,0|2,0,0]=4 62 B9R1.35 O=C([C@@H]1CC(CC1)=O)O AK100868 [1,0,0,1,0,0|2,0,0]=4 63 B9R1.35 O=C([C@@H]1CCC(N1)=O)O AK-61177 [1,0,0,1,0,0|1,0,0]=3 64 B9R1.35 O=C([C@H]1CC(CC1)=O)O AK-99964 [1,0,0,1,0,0|2,0,0]=4 65 B9R1.35 O=C([C@H]1CCC(N1)=O)O AK-46027 [1,0,0,1,0,0|1,0,0]=3 66 B9R1.35 O=C([C@H]1CCC(O1)=O)O AK-39191 [1,0,0,1,0,0|2,0,0]=4 67 B9R1.35 O=C([C@H]1NC(SC1)=O)O AK-30315 [1,0,0,1,0,0|0,0,0]=2 68 B9R1.35 O=C1CC(CC1)C(=O)O AK-31826 [1,0,0,1,0,0|2,0,0]=4 69 B9R1.41 O=C([C@H]1NCC[C@H]1O)O AK135074 [1,0,0,1,0,0|0,1,1]=4 70 B9R1.2 O=C1NC(CO)COC1 AK130955 [1,0,0,1,0,0|0,1,1]=4 71 B9R1.168 O=C(C1(C(O)=O)CC1)O AK-49967 [0,0,0,1,1,0|2,0,0]=4 72 B11R1.178 CC(=O)N1CSCC1C(O)=O AK-61176 [0,1,0,1,0,0|0,0,0]=2 73 B11R1.178 O=C(C1N(C(C)=O)CCC1)O AK-71529 [0,1,0,1,0,0|1,0,0]=3 74 B11R1.178 O=C(O)[C@@H]1N(C(C)=O)CCC1 AK-81085 [0,1,0,1,0,0|1,0,0]=3 75 B11R1.178 O=C(O)[C@H]1N(C(C)=O)CCC1 AK-44835 [0,1,0,1,0,0|1,0,0]=3 76 B11R1.178 O=C([C@H]1N(C(C)=O)CSC1)O AK-81080 [0,1,0,1,0,0|0,0,0]=2 77 B11R1.167 O=C1[C@@H](C(C)C)NC(CN1)=O AK-33275 [0,1,0,1,0,0|2,0,0]=4 78 B11R1.23 COC(=O)C1CCCC(=O)C1 AK-57628 [0,1,0,1,0,0|2,0,0]=4 79 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [1,0,0,0,1,0|1,0,1]=4 80 B7R0.16 C[C@H](N(C)C)C(O)=O AK130686 [1,0,0,0,1,0|2,0,0]=4 81 B7R0.16 NC(C(O)=O)C(O)=O AK-49231 [1,0,0,0,1,0|2,0,0]=4 82 B9R0.7 C[C@H](NCC(O)=O)C(O)=O AK146172 [1,0,0,0,0,1|1,0,0]=3 83 B9R0.7 O=C(O)[C@@H](N)COC(C)=O AK124368 [1,0,0,0,0,1|2,0,0]=4 84 B11R0.143 CC(O[C@H](CCl)CNC(C)=O)=O AK-94417 [0,0,0,0,0,2|2,0,0]=4