0 B9R0.7 C(C(C(O)=O)N)CC(N)=O AK-44182 [0,0,0,0,0,0|1,0,0]=1 1 B9R0.7 C[C@H](NCC(O)=O)C(O)=O AK146172 [0,0,0,0,0,0|2,0,0]=2 2 B9R0.7 NC(CCC(O)=O)C(O)=O AK-44032 [0,0,0,0,0,0|0,0,0]=0 3 B9R0.7 N[C@@H](CCC(N)=O)C(O)=O AK-81265 [0,0,0,0,0,0|1,0,0]=1 4 B9R0.7 N[C@H](CCC(N)=O)C(O)=O AK-44181 [0,0,0,0,0,0|1,0,0]=1 5 B9R0.7 O=C(O)[C@@H](N)CCC(O)=O AK-44364 [0,0,0,0,0,0|0,0,0]=0 6 B9R0.7 O=C(O)[C@@H](N)CCS(C)=O AK-78295 [0,0,0,0,0,0|2,0,0]=2 7 B9R0.7 O=C(O)[C@@H](N)COC(C)=O AK124368 [0,0,0,0,0,0|2,0,0]=2 8 B9R0.7 O=C(O)[C@H](N)CCC(O)=O AK-47369 [0,0,0,0,0,0|0,0,0]=0 9 B9R0.7 O=C([O-])[C@H](O)CCC([O-])=O AK-81818 [0,0,0,0,0,0|1,0,2]=3 10 B9R0.7 OC(=O)CCC(=O)C(O)=O AK-41634 [0,0,0,0,0,0|1,0,1]=2 11 B9R0.7 [C@H](N)(CCC(C)C)C(O)=O AK-34655 [0,0,0,0,0,0|2,0,1]=3 12 B8R0.8 CC#CC[C@H](N)C(O)=O AK130681 [1,0,0,0,0,0|1,0,2]=4 13 B8R0.8 CCCC[C@@H](N)C(O)=O AK-76426 [1,0,0,0,0,0|1,0,1]=3 14 B8R0.8 CCCC[C@H](N)C(N)=O AK170163 [1,0,0,0,0,0|2,0,1]=4 15 B8R0.8 NC(CCSC)C(O)=O AK-81252 [1,0,0,0,0,0|2,0,0]=3 16 B8R0.8 N[C@@H](CCCC)C(O)=O AK-49687 [1,0,0,0,0,0|1,0,1]=3 17 B8R0.8 N[C@@H](CCCN)C(O)=O AK-46743 [1,0,0,0,0,0|1,0,1]=3 18 B8R0.8 O=C(O)[C@@H](N)CCCN AK-44096 [1,0,0,0,0,0|1,0,1]=3 19 B8R0.8 O=C(O)[C@@H](N)CCSC AK-73057 [1,0,0,0,0,0|2,0,0]=3 20 B8R0.8 O=C(O)[C@@H](N)CC[Se]C AK-81303 [1,0,0,0,0,0|2,0,0]=3 21 B8R0.28 O=C(O)CCCC(O)=O AK114297 [1,0,0,0,0,0|0,0,0]=1 22 B8R0.28 O=C(O)CCCN(C)C AK-50053 [1,0,0,0,0,0|3,0,0]=4 23 B10R0.13 C[C@@H](OC(C)=O)[C@H](N)C(O)=O AK-59968 [0,1,0,0,0,0|2,0,0]=3 24 B10R0.43 O=C(O)C(F)(F)CCC(O)=O AK126438 [0,1,0,0,0,0|1,0,0]=2 25 B10R0.57 O=C(O)CC[C@@H](N)C(OC)=O AK153988 [0,1,0,0,0,0|0,0,0]=1 26 B10R0.57 O=C(O)CC[C@H](N)C(OC)=O AK-80443 [0,1,0,0,0,0|0,0,0]=1 27 B10R0.57 O[H]=C(O)[C@@H](N)CCC(O)=O AK-43982 [0,1,0,0,0,0|0,0,1]=2 28 B10R0.82 C(CC(OC)=O)C(C(O)=O)N AK-46710 [0,1,0,0,0,0|0,0,0]=1 29 B10R0.82 [C@@H](N)(CCC(=O)OC)C(O)=O AK-41035 [0,1,0,0,0,0|0,0,0]=1 30 B10R1.13 NC(=O)C1CCC(=O)CC1 AK-89999 [0,0,0,1,0,0|3,0,0]=4 31 B10R1.13 O=C(C1CCC(CC1)=O)O AK107691 [0,0,0,1,0,0|2,0,0]=3 32 B10R1.13 O=C([C@@H]1CNC(CN1)=O)O AK160412 [0,0,0,1,0,0|2,0,0]=3 33 B10R1.13 O=C([C@H]1CC[C@@H](O)CC1)O AK-64579 [0,0,0,1,0,0|2,0,1]=4 34 B10R1.13 O=C([C@H]1CC[C@H](O)CC1)O AK116045 [0,0,0,1,0,0|2,0,1]=4 35 B10R1.13 O=C([C@H]1NC[C@@H](O)CC1)O AK172058 [0,0,0,1,0,0|1,0,1]=3 36 B10R1.13 O=C([C@H]1NC[C@@H](O)CC1)O AK172374 [0,0,0,1,0,0|1,0,1]=3 37 B10R1.13 OC1CCC(CC1)C(O)=O AK-64210 [0,0,0,1,0,0|2,0,1]=4 38 B10R1.349 O=C(C1CN(C(C)=O)C1)O AK209013 [0,0,0,1,0,0|3,0,0]=4 39 B10R1.349 O=C([C@H]1C[C@H](C(O)=O)C1)O AK129138 [0,0,0,1,0,0|1,0,0]=2 40 B8R0.23 C(=O)([C@@H](NC(=O)C)C)O AK-44154 [0,0,0,0,1,0|3,0,0]=4 41 B8R0.23 C(C(C(O)=O)N)C(C)C AK-47516 [0,0,0,0,1,0|2,0,1]=4 42 B8R0.23 CC(C)C(N)CC(O)=O AK124272 [0,0,0,0,1,0|2,0,1]=4 43 B8R0.23 CC(C)C[C@H](N)C(O)=O AK-81271 [0,0,0,0,1,0|2,0,1]=4 44 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK-86154 [0,0,0,0,1,0|2,0,1]=4 45 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK162605 [0,0,0,0,1,0|2,0,1]=4 46 B8R0.23 CC(C)[C@H](N)CC(O)=O AK-45075 [0,0,0,0,1,0|2,0,1]=4 47 B8R0.23 CC(C)[C@H](N)CC(O)=O AK115403 [0,0,0,0,1,0|2,0,1]=4 48 B8R0.23 C[C@@H](NC(C)=O)C(O)=O AK-80484 [0,0,0,0,1,0|3,0,0]=4 49 B8R0.23 C[C@@H](O)[C@H](N)CC(O)=O AK-23909 [0,0,0,0,1,0|1,0,1]=3 50 B8R0.23 NC(CC(N)=O)C(O)=O AK-44638 [0,0,0,0,1,0|1,0,0]=2 51 B8R0.23 N[C@@H](CC(O)=O)C(O)=O AK-81235 [0,0,0,0,1,0|0,0,0]=1 52 B8R0.23 N[C@H](CC(C)C)C(O)=O AK-49689 [0,0,0,0,1,0|2,0,1]=4 53 B8R0.23 N[C@H](CC(N)=O)C(=O)O AK-54079 [0,0,0,0,1,0|1,0,0]=2 54 B8R0.23 N[C@H](CC(O)=O)C(O)=O AK-47468 [0,0,0,0,1,0|0,0,0]=1 55 B8R0.23 O=C(O)C(C)CC(O)=O AK114636 [0,0,0,0,1,0|1,0,0]=2 56 B8R0.23 O=C(O)[C@@H](N)CC(N)=O AK143332 [0,0,0,0,1,0|1,0,0]=2 57 B8R0.23 O=C(O)[C@@H](O)CC(O)=O AK-77850 [0,0,0,0,1,0|1,0,0]=2 58 B8R0.23 O=C(O)[C@H](O)CC(O)=O AK-88657 [0,0,0,0,1,0|1,0,0]=2 59 B10R0.96 O=C(O)CC(N)CCC(O)=O AK-45967 [0,0,0,0,0,1|0,0,0]=1 60 B10R0.98 O=C(O)[C@H](N)CCCC(O)=O AK-44090 [0,0,0,0,0,1|0,0,0]=1 61 B7R0.4 C#CCCCC(O)=O AK112298 [2,0,0,0,0,0|1,0,1]=4 62 B7R0.4 C(CCC#N)C(O)=O AK-40359 [2,0,0,0,0,0|1,0,1]=4 63 B7R0.4 COCCCC(O)=O AK-76729 [2,0,0,0,0,0|2,0,0]=4 64 B7R0.4 O=C(O)CCCCBr AK113954 [2,0,0,0,0,0|1,0,1]=4 65 B7R0.4 O=C(O)CCCCCl AK139351 [2,0,0,0,0,0|1,0,1]=4 66 B7R0.4 O=C(O)CCCCO AK198817 [2,0,0,0,0,0|0,0,1]=3 67 B7R0.5 C#CCC(N)C(O)=O AK323755 [2,0,0,0,0,0|0,0,2]=4 68 B7R0.5 C#CC[C@@H](N)C(O)=O AK107685 [2,0,0,0,0,0|0,0,2]=4 69 B7R0.5 C#CC[C@@H](N)C(O)=O AK158803 [2,0,0,0,0,0|0,0,2]=4 70 B7R0.5 C#CC[C@H](N)C(O)=O AK-93444 [2,0,0,0,0,0|0,0,2]=4 71 B7R0.5 C#CC[C@H](N)C(O)=O AK110719 [2,0,0,0,0,0|0,0,2]=4 72 B7R0.5 C=CC[C@@H](N)C(O)=O AK-26105 [2,0,0,0,0,0|0,0,1]=3 73 B7R0.5 C=CC[C@@H](N)C(O)=O AK-70926 [2,0,0,0,0,0|0,0,1]=3 74 B7R0.5 C=CC[C@H](N)C(O)=O AK-49452 [2,0,0,0,0,0|0,0,1]=3 75 B7R0.5 CCC[C@H](N)C(O)=O AK-44188 [2,0,0,0,0,0|0,0,1]=3 76 B7R0.5 CCC[C@H](O)C(O)=O AK129361 [2,0,0,0,0,0|1,0,1]=4 77 B7R0.5 COCC(N)C(O)=O AK-87739 [2,0,0,0,0,0|1,0,1]=4 78 B7R0.5 NC(CCO)C(O)=O AK-41514 [2,0,0,0,0,0|0,0,0]=2 79 B7R0.5 N[C@H](C(=O)O)COC AK-51321 [2,0,0,0,0,0|1,0,1]=4 80 B7R0.5 O=C(O)C(N)CCN AK-44002 [2,0,0,0,0,0|1,0,0]=3 81 B7R0.5 O=C(O)C(O)CCN AK-75839 [2,0,0,0,0,0|2,0,0]=4 82 B7R0.5 O=C(O)[C@@H](N)CCN AK-30471 [2,0,0,0,0,0|1,0,0]=3 83 B7R0.5 O=C(O)[C@@H](N)COC AK111305 [2,0,0,0,0,0|1,0,1]=4 84 B7R0.5 O=C(O)[C@@H](O)CCN AK-25383 [2,0,0,0,0,0|2,0,0]=4 85 B7R0.5 O=C(O)[C@H](N)CCO AK-27028 [2,0,0,0,0,0|0,0,0]=2 86 B7R0.5 O=C(O)[C@H](N)COC AK-26369 [2,0,0,0,0,0|1,0,1]=4 87 B7R0.5 O=C(O)[C@H](N)COC AK-77409 [2,0,0,0,0,0|1,0,1]=4 88 B7R0.5 [C@@H](C(=O)O)(CCO)N AK-23908 [2,0,0,0,0,0|0,0,0]=2 89 B7R0.5 [C@H](C(=O)O)(CCC)N AK-41024 [2,0,0,0,0,0|0,0,1]=3 90 B7R0.5 [C@H](N)(CSC)C(O)=O AK-44172 [2,0,0,0,0,0|1,0,1]=4 91 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [2,0,0,0,0,0|1,0,1]=4 92 B9R0.8 N[C@@H](CCSC)C(OC)=O AK-46079 [1,1,0,0,0,0|2,0,0]=4 93 B9R0.8 O=C(OC)[C@@H](N)CCCN AK-41688 [1,1,0,0,0,0|1,0,1]=4 94 B9R0.47 C(CC(N)C(O)=O)CCN AK-73020 [1,1,0,0,0,0|1,0,1]=4 95 B9R0.47 CCCCCC(N)C(O)=O AK-87757 [1,1,0,0,0,0|1,0,1]=4 96 B9R0.47 CCCCC[C@@H](N)C(O)=O AK106125 [1,1,0,0,0,0|1,0,1]=4 97 B9R0.47 CCCCC[C@H](N)C(O)=O AK106126 [1,1,0,0,0,0|1,0,1]=4 98 B9R0.47 NC(CCCCN)C(O)=O AK-81251 [1,1,0,0,0,0|1,0,1]=4 99 B9R0.47 N[C@H](CCCCN)C(O)=O AK-23885 [1,1,0,0,0,0|1,0,1]=4 100 B9R0.47 O=C(O)[C@@H](N)CCCCN AK-46553 [1,1,0,0,0,0|1,0,1]=4 101 B9R0.47 O=C(O)[C@@H](N)CCCCN AK101731 [1,1,0,0,0,0|1,0,1]=4 102 B9R0.47 O=C(O)[C@@H](N)CSCC=C AK106112 [1,1,0,0,0,0|1,0,0]=3 103 B9R0.47 O=C(O)[C@H](N)CSCC=C AK106122 [1,1,0,0,0,0|1,0,0]=3 104 B9R0.1 C=C(C)CCCC(OC)=O AK550726 [1,1,0,0,0,0|2,0,0]=4 105 B9R0.1 COC(=O)CCCC(Cl)=O AK-78695 [1,1,0,0,0,0|1,0,0]=3 106 B9R0.1 COC(=O)CCCC(O)=O AK-76606 [1,1,0,0,0,0|0,0,0]=2 107 B9R0.53 CN(CC(O)=O)CC(O)=O AK-84522 [1,1,0,0,0,0|1,0,0]=3 108 B9R0.53 O=C(CC(O)=O)CC(O)=O AK-48328 [1,1,0,0,0,0|0,0,1]=3 109 B9R0.53 O=C(O)CC(N)CC(O)=O AK-81843 [1,1,0,0,0,0|0,0,0]=2 110 B9R0.11 C(C(C(O)=O)(C)C)C(O)=O AK-47302 [0,1,0,0,1,0|1,0,0]=3 111 B9R0.39 N([C@H](CC(=O)O)C(=O)O)C AK-44365 [0,1,0,0,1,0|0,0,0]=2 112 B9R0.39 O=C(O)CC(C(O)=O)NC AK-47942 [0,1,0,0,1,0|0,0,0]=2 113 B9R0.57 N[C@@H](CS(=O)(O)=O)C(O)=O AK322574 [0,1,0,0,1,0|1,0,0]=3 114 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(O)=O AK105884 [0,1,0,0,1,0|1,0,0]=3 115 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(O)=O AK-49760 [0,1,0,0,1,0|1,0,0]=3 116 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(O)=O AK105865 [0,1,0,0,1,0|1,0,0]=3 117 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(O)=O AK116146 [0,1,0,0,1,0|1,0,0]=3 118 B9R0.79 OC([C@@H]([C@H](C(O)=O)O)O)=O AK389895 [0,1,0,0,1,0|1,0,0]=3 119 B9R0.79 O[C@@H]([C@@H](C(O)=O)O)C(O)=O AK-50758 [0,1,0,0,1,0|1,0,0]=3 120 B11R0.120 COC(=O)CCC(N)C(=O)OC AK-58376 [0,2,0,0,0,0|0,0,0]=2 121 B11R0.120 N[C@H](CCC(OC)=O)C(OC)=O AK-49637 [0,2,0,0,0,0|0,0,0]=2 122 B11R0.120 O=C(OC)[C@@H](N)CCC(OC)=O AK-25627 [0,2,0,0,0,0|0,0,0]=2 123 B11R0.141 O=C(O)[C@@H](N)CCC(NCC)=O AK-87931 [0,2,0,0,0,0|1,0,0]=3 124 B11R0.141 [C@H](N)(CCC(=O)OCC)C(O)=O AK-46358 [0,2,0,0,0,0|0,0,0]=2 125 B9R1.6 N1CCCC[C@H]1C(=O)O AK-51322 [1,0,0,1,0,0|1,0,1]=4 126 B9R1.6 O=C(C1COCCC1)O AK-65298 [1,0,0,1,0,0|1,0,1]=4 127 B9R1.6 O=C(C1NCCCC1)O AK-35539 [1,0,0,1,0,0|1,0,1]=4 128 B9R1.6 O=C(C1NCCCC1)O AK126108 [1,0,0,1,0,0|1,0,1]=4 129 B9R1.6 O=C([C@@H]1CC=CCC1)O AK130960 [1,0,0,1,0,0|2,0,0]=4 130 B9R1.6 O=C([C@@H]1NCCCC1)O AK-44408 [1,0,0,1,0,0|1,0,1]=4 131 B9R1.6 O=C([C@H]1CC=CCC1)O AK-77496 [1,0,0,1,0,0|2,0,0]=4 132 B9R1.6 O=C([C@H]1NCCCC1)O AK-44409 [1,0,0,1,0,0|1,0,1]=4 133 B9R1.6 OC(=O)C1CCC=CC1 AK-33140 [1,0,0,1,0,0|2,0,0]=4 134 B9R1.35 O=C(C1CCC(N1)=O)O AK-41431 [1,0,0,1,0,0|0,0,0]=2 135 B9R1.35 O=C(C1CCC(O1)=O)O AK154758 [1,0,0,1,0,0|1,0,0]=3 136 B9R1.35 O=C([C@@H]1CC(CC1)=O)O AK100868 [1,0,0,1,0,0|1,0,0]=3 137 B9R1.35 O=C([C@@H]1CCC(N1)=O)O AK-61177 [1,0,0,1,0,0|0,0,0]=2 138 B9R1.35 O=C([C@H]1CC(CC1)=O)O AK-99964 [1,0,0,1,0,0|1,0,0]=3 139 B9R1.35 O=C([C@H]1CCC(N1)=O)O AK-46027 [1,0,0,1,0,0|0,0,0]=2 140 B9R1.35 O=C([C@H]1CCC(O1)=O)O AK-39191 [1,0,0,1,0,0|1,0,0]=3 141 B9R1.35 O=C([C@H]1NC(SC1)=O)O AK-30315 [1,0,0,1,0,0|1,0,0]=3 142 B9R1.35 O=C1CC(CC1)C(=O)O AK-31826 [1,0,0,1,0,0|1,0,0]=3 143 B9R1.69 C1C(N)C(=O)NC(=O)C1 AK-46561 [1,0,0,1,0,0|1,0,0]=3 144 B9R1.69 CC1CCC(=O)NC1=O AK-80663 [1,0,0,1,0,0|2,0,0]=4 145 B9R1.110 NC(C1CCC1)C(O)=O AK-88091 [1,0,0,1,0,0|1,0,1]=4 146 B9R1.112 O=C(O)[C@@H](N)CC1CC1 AK-46409 [1,0,0,1,0,0|1,0,1]=4 147 B9R1.112 O=C(O)[C@H](N)CC1CC1 AK-44500 [1,0,0,1,0,0|1,0,1]=4 148 B9R1.163 O=C(C1(CCCC1)N)O AK-29341 [1,0,0,1,0,0|1,0,1]=4 149 B9R1.1 O=CC1CCC(CC1)=O AK-46502 [1,0,0,1,0,0|2,0,0]=4 150 B11R1.220 O=C(C1(C)CCC(CC1)=O)O AK121875 [0,1,0,1,0,0|2,0,0]=4 151 B11R1.22 O=C(C1CCC(CC1)=O)OC AK-82287 [0,1,0,1,0,0|2,0,0]=4 152 B11R1.22 O=C([C@@H]1CNC(CN1)=O)OC AK110580 [0,1,0,1,0,0|2,0,0]=4 153 B7R0.2 CCC(N)CC(O)=O AK-45971 [1,0,0,0,1,0|1,0,1]=4 154 B7R0.2 CC[C@@H](N)CC(O)=O AK131267 [1,0,0,0,1,0|1,0,1]=4 155 B7R0.2 CC[C@H](N)CC(O)=O AK548217 [1,0,0,0,1,0|1,0,1]=4 156 B7R0.2 N[C@@H](CO)CC(O)=O AK-23884 [1,0,0,0,1,0|0,0,1]=3 157 B7R0.2 O=C(O)C[C@H](N)CO AK-72526 [1,0,0,0,1,0|0,0,1]=3 158 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O AK-44858 [0,0,0,0,2,0|1,0,1]=4 159 B7R0.16 C[C@H](O)[C@@H](N)C(O)=O AK-76468 [0,0,0,0,2,0|1,0,1]=4 160 B7R0.16 NC(C(O)=O)C(O)=O AK-49231 [0,0,0,0,2,0|0,0,0]=2 161 B7R0.16 N[C@@H]([C@@H](O)C)C(O)=O AK-51518 [0,0,0,0,2,0|1,0,1]=4 162 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O AK-46647 [0,0,0,0,2,0|1,0,1]=4 163 B7R0.16 N[C@H]([C@H](O)C)C(O)=O AK-47520 [0,0,0,0,2,0|1,0,1]=4 164 B7R0.16 O=C(C(C(N)=O)N)N AK-48787 [0,0,0,0,2,0|2,0,0]=4 165 B9R0.4 O=C(O)C[C@@H](N)CCSC AK486956 [1,0,0,0,0,1|2,0,0]=4 166 B9R0.55 CC(=O)CCCCC(O)=O AK-48369 [1,0,0,0,0,1|1,0,0]=3 167 B11R0.29 NC(CCCNC(N)=N)C(O)=O AK-51498 [0,0,0,0,0,2|2,0,0]=4 168 B11R0.29 N[C@@H](CCCNC(N)=N)C(O)=O AK-93465 [0,0,0,0,0,2|2,0,0]=4 169 B11R0.29 N[C@@H](CCCNC(N)=O)C(O)=O AK-48333 [0,0,0,0,0,2|1,0,0]=3 170 B11R0.29 N[C@@H](CCCNC(N)=O)C(O)=O AK-81236 [0,0,0,0,0,2|1,0,0]=3 171 B11R0.29 N[C@H](CCCNC(N)=N)C(O)=O AK-51505 [0,0,0,0,0,2|2,0,0]=4 172 B11R0.29 O=C(O)[C@@H](N)CCCNC(N)=N AK-41632 [0,0,0,0,0,2|2,0,0]=4 173 B11R0.29 O=C(O)[C@@H](N)CCCNC(N)=N AK-81231 [0,0,0,0,0,2|2,0,0]=4 174 B11R0.29 O=C(O)[C@@H](N)CCCNC(N)=N AK-93418 [0,0,0,0,0,2|2,0,0]=4 175 B11R0.29 O=C(O)[C@@H](N)CSCCB(O)O AK668246 [0,0,0,0,0,2|1,0,1]=4 176 B11R0.29 O=C(O)[C@H](N)CCCNC(N)=N AK-54078 [0,0,0,0,0,2|2,0,0]=4