0 B9R1.35 CC(N1CC(N)CC1)=O AK148501 [0,0,0,0,0,0|4,0,0]=4 1 B9R1.35 CC(N1CC(O)CC1)=O AK-83647 [0,0,0,0,0,0|3,0,0]=3 2 B9R1.35 CC(N1C[C@H](N)CC1)=O AK144251 [0,0,0,0,0,0|4,0,0]=4 3 B9R1.35 N1(CC(C(=O)O)CC1)C AK-27826 [0,0,0,0,0,0|3,0,0]=3 4 B9R1.35 N[C@H]1C=C[C@@H](C(O)=O)C1 AK-65072 [0,0,0,0,0,0|2,0,1]=3 5 B9R1.35 N[C@H]1C=C[C@@H](C(O)=O)C1 AK113066 [0,0,0,0,0,0|2,0,1]=3 6 B9R1.35 O=C(C1CC(N)CC1)O AK-95492 [0,0,0,0,0,0|2,0,0]=2 7 B9R1.35 O=C(C1CCC(N1)=O)O AK-41431 [0,0,0,0,0,0|2,0,2]=4 8 B9R1.35 O=C(C1CCC(O1)=O)O AK154758 [0,0,0,0,0,0|2,0,2]=4 9 B9R1.35 O=C(O)[C@@H]1NC[C@@H](O)C1 AK-40161 [0,0,0,0,0,0|0,0,0]=0 10 B9R1.35 O=C(O)[C@H]1NC[C@H](O)C1 AK-26056 [0,0,0,0,0,0|0,0,0]=0 11 B9R1.35 O=C([C@@H]1CC(CC1)=O)O AK100868 [0,0,0,0,0,0|1,0,2]=3 12 B9R1.35 O=C([C@@H]1CCC(N1)=O)O AK-61177 [0,0,0,0,0,0|2,0,2]=4 13 B9R1.35 O=C([C@@H]1NC[C@@H](N)C1)O AK-42168 [0,0,0,0,0,0|1,0,0]=1 14 B9R1.35 O=C([C@@H]1NC[C@@H](O)C1)O AK-41934 [0,0,0,0,0,0|0,0,0]=0 15 B9R1.35 O=C([C@H]1CC(CC1)=O)O AK-99964 [0,0,0,0,0,0|1,0,2]=3 16 B9R1.35 O=C([C@H]1CCC(N1)=O)O AK-46027 [0,0,0,0,0,0|2,0,2]=4 17 B9R1.35 O=C([C@H]1CCC(O1)=O)O AK-39191 [0,0,0,0,0,0|2,0,2]=4 18 B9R1.35 O=C([C@H]1C[C@@H](N)CC1)O AK159207 [0,0,0,0,0,0|2,0,0]=2 19 B9R1.35 O=C([C@H]1C[C@H](N)CC1)O AK163486 [0,0,0,0,0,0|2,0,0]=2 20 B9R1.35 O=C([C@H]1NC[C@@H](N)C1)O AK133481 [0,0,0,0,0,0|1,0,0]=1 21 B9R1.35 O=C([C@H]1NC[C@@H](O)C1)O AK-38980 [0,0,0,0,0,0|0,0,0]=0 22 B9R1.35 O=C([C@H]1NC[C@@H](O)C1)O AK-75743 [0,0,0,0,0,0|0,0,0]=0 23 B9R1.35 O=C([C@H]1NC[C@H](O)C1)O AK162668 [0,0,0,0,0,0|0,0,0]=0 24 B9R1.35 O=C1CC(CC1)C(=O)O AK-31826 [0,0,0,0,0,0|1,0,2]=3 25 B9R1.35 OC(=O)[C@@H]1C[C@H](F)CN1 AK-30114 [0,0,0,0,0,0|1,0,0]=1 26 B9R1.35 O[C@H]1CN[C@H](C1)C(=O)O AK-39011 [0,0,0,0,0,0|0,0,0]=0 27 B9R1.35 [C@H]1(NC[C@H](O)C1)C(=O)O AK-46403 [0,0,0,0,0,0|0,0,0]=0 28 B8R1.1 OC[C@@H]1NC[C@H](O)C1 AK516296 [1,0,0,0,0,0|0,0,1]=2 29 B8R1.1 O[C@@H]1CO[C@H](CO)C1 AK131139 [1,0,0,0,0,0|1,0,1]=3 30 B8R1.1 O[C@H]1CN[C@H](CO)C1 AK158520 [1,0,0,0,0,0|0,0,1]=2 31 B8R1.7 CC(C1SCCN1)=O AK163728 [1,0,0,0,0,0|2,0,0]=3 32 B8R1.7 O1CCC[C@@H]1C(=O)O AK-50525 [1,0,0,0,0,0|1,0,0]=2 33 B8R1.7 O1CCC[C@H]1C(=O)O AK-36642 [1,0,0,0,0,0|1,0,0]=2 34 B8R1.7 O=C(C1=CCCC1)O AK-33463 [1,0,0,0,0,0|1,0,1]=3 35 B8R1.7 O=C(C1CC=CC1)O AK-36334 [1,0,0,0,0,0|1,0,2]=4 36 B8R1.7 O=C(C1CCCC1)O AK-39169 [1,0,0,0,0,0|1,0,0]=2 37 B8R1.7 O=C(C1COCC1)O AK-44786 [1,0,0,0,0,0|2,0,0]=3 38 B8R1.7 O=C(C1NCCC1)N AK-65799 [1,0,0,0,0,0|1,0,0]=2 39 B8R1.7 O=C(C1NCOC1)O AK118758 [1,0,0,0,0,0|1,0,0]=2 40 B8R1.7 O=C(C1SCCN1)O AK-50392 [1,0,0,0,0,0|1,0,0]=2 41 B8R1.7 O=C(N)[C@H]1NCCC1 AK-46342 [1,0,0,0,0,0|1,0,0]=2 42 B8R1.7 O=C(O)[C@@H]1NCCC1 AK-46775 [1,0,0,0,0,0|0,0,0]=1 43 B8R1.7 O=C(O)[C@H]1NCCC1 AK-44539 [1,0,0,0,0,0|0,0,0]=1 44 B8R1.7 O=C([C@H]1COCC1)O AK-30108 [1,0,0,0,0,0|2,0,0]=3 45 B8R1.7 O=C([C@H]1NCC=C1)O AK-77612 [1,0,0,0,0,0|0,0,2]=3 46 B8R1.7 O=C([C@H]1NCSC1)O AK-77692 [1,0,0,0,0,0|1,0,0]=2 47 B8R1.7 O=[C@@]([C@@H]1CNCC1)O AK-74153 [1,0,0,0,0,0|2,0,0]=3 48 B8R1.7 OB(C1CCCC1)O AK-61891 [1,0,0,0,0,0|2,0,1]=4 49 B8R1.7 OC(=O)C1CCCN1 AK-54077 [1,0,0,0,0,0|0,0,0]=1 50 B8R1.7 OC(=O)C1CCCO1 AK-60899 [1,0,0,0,0,0|1,0,0]=2 51 B8R1.7 OC(=O)[C@@H]1CCNC1 AK-29667 [1,0,0,0,0,0|2,0,0]=3 52 B8R1.7 OC(=O)[C@H]1CCNC1 AK-73148 [1,0,0,0,0,0|2,0,0]=3 53 B8R1.7 OC(=O)[C@H]1CSCN1 AK-78160 [1,0,0,0,0,0|1,0,0]=2 54 B8R1.7 [C@@H]1(NCC=C1)C(O)=O AK-45899 [1,0,0,0,0,0|0,0,2]=3 55 B10R1.14 O=C(C1CC(CC1)=O)OC AK-39983 [0,1,0,0,0,0|1,0,2]=4 56 B10R1.14 O=C(C1CC(N)CC1)OC AK144646 [0,1,0,0,0,0|2,0,0]=3 57 B10R1.14 O=C([C@@H]1C[C@@H](N)CC1)OC AK173650 [0,1,0,0,0,0|2,0,0]=3 58 B10R1.14 O=C([C@@H]1C[C@H](N)CC1)OC AK185405 [0,1,0,0,0,0|2,0,0]=3 59 B10R1.14 O=C([C@@H]1NC[C@@H](O)C1)OC AK-78648 [0,1,0,0,0,0|0,0,0]=1 60 B10R1.14 O=C([C@@H]1NC[C@H](O)C1)OC AK-51059 [0,1,0,0,0,0|0,0,0]=1 61 B10R1.14 O=C([C@H]1NC[C@@H](O)C1)OC AK-42167 [0,1,0,0,0,0|0,0,0]=1 62 B10R1.14 O=C([C@H]1NC[C@H](O)C1)OC AK-46722 [0,1,0,0,0,0|0,0,0]=1 63 B10R1.359 O=C([C@H]1NCC(F)(F)C1)N AK126040 [0,1,0,0,0,0|2,0,0]=3 64 B10R1.359 O=C([C@H]1NCC(F)(F)C1)O AK-76610 [0,1,0,0,0,0|1,0,0]=2 65 B10R1.359 O=C([C@H]1NCC(F)(F)C1)O AK-78161 [0,1,0,0,0,0|1,0,0]=2 66 B8R0.8 CCCC[C@@H](N)C(O)=O AK-76426 [0,0,1,0,0,0|3,0,0]=4 67 B8R0.8 N[C@@H](CCCC)C(O)=O AK-49687 [0,0,1,0,0,0|3,0,0]=4 68 B8R0.8 N[C@@H](CCCN)C(O)=O AK-46743 [0,0,1,0,0,0|3,0,0]=4 69 B8R0.8 O=C(O)[C@@H](N)CCCN AK-44096 [0,0,1,0,0,0|3,0,0]=4 70 B8R0.9 O=C(O)CCC(CN)=O AK-30504 [0,0,1,0,0,0|0,0,2]=3 71 B8R0.9 O=C(O)CNC(CN)=O AK-46058 [0,0,1,0,0,0|1,0,2]=4 72 B8R0.23 C(C(C(O)=O)N)C(C)C AK-47516 [0,0,1,0,0,0|1,0,0]=2 73 B8R0.23 CC(C)C[C@@H](O)C(O)=O AK-90931 [0,0,1,0,0,0|2,0,0]=3 74 B8R0.23 CC(C)C[C@H](Br)C(O)=O AK549141 [0,0,1,0,0,0|2,0,0]=3 75 B8R0.23 CC(C)C[C@H](N)C(O)=O AK-81271 [0,0,1,0,0,0|1,0,0]=2 76 B8R0.23 CC(C)C[C@H](O)C(O)=O AK-58745 [0,0,1,0,0,0|2,0,0]=3 77 B8R0.23 NC(CC(N)=O)C(O)=O AK-44638 [0,0,1,0,0,0|1,0,2]=4 78 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK-81270 [0,0,1,0,0,0|2,0,0]=3 79 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK325911 [0,0,1,0,0,0|2,0,0]=3 80 B8R0.23 N[C@@H](CC(O)=O)C(O)=O AK-81235 [0,0,1,0,0,0|1,0,1]=3 81 B8R0.23 N[C@H](CC(C)C)C(O)=O AK-49689 [0,0,1,0,0,0|1,0,0]=2 82 B8R0.23 N[C@H](CC(N)=O)C(=O)O AK-54079 [0,0,1,0,0,0|1,0,2]=4 83 B8R0.23 N[C@H](CC(O)=O)C(O)=O AK-47468 [0,0,1,0,0,0|1,0,1]=3 84 B8R0.23 O=C(O)C(C)CC(O)=O AK114636 [0,0,1,0,0,0|2,0,1]=4 85 B8R0.23 O=C(O)[C@@H](N)CC(N)=O AK143332 [0,0,1,0,0,0|1,0,2]=4 86 B8R0.23 O=C(O)[C@@H](O)CC(O)=O AK-77850 [0,0,1,0,0,0|2,0,1]=4 87 B8R0.23 O=C(O)[C@H](O)CC(O)=O AK-88657 [0,0,1,0,0,0|2,0,1]=4 88 B8R0.28 O=C(O)CCCC(O)=O AK114297 [0,0,1,0,0,0|2,0,1]=4 89 B8R0.28 O=C(O)CCCN(C)C AK-50053 [0,0,1,0,0,0|3,0,0]=4 90 B10R2.178 O=C1C2CC(CC2)CN1 AK311924 [0,0,0,1,0,0|3,0,0]=4 91 B8R1.23 CC(N1CC(O)C1)=O AK-40495 [0,0,0,0,1,0|2,0,0]=3 92 B8R1.23 O=C(C1CC(N1)=O)O AK-40842 [0,0,0,0,1,0|0,0,2]=3 93 B8R1.23 O=C(C1CC(O)C1)O AK-51692 [0,0,0,0,1,0|0,0,0]=1 94 B8R1.23 O=C(C1CN(C)C1)O AK-67585 [0,0,0,0,1,0|2,0,0]=3 95 B8R1.23 O=C([C@H]1C[C@@H](N)C1)O AK-29496 [0,0,0,0,1,0|1,0,0]=2 96 B8R1.23 O=C([C@H]1C[C@@H](O)C1)O AK-67699 [0,0,0,0,1,0|0,0,0]=1 97 B8R1.23 O=C([C@H]1C[C@H](O)C1)O AK129703 [0,0,0,0,1,0|0,0,0]=1 98 B8R1.23 O=C1CC(C1)C(=O)O AK-25641 [0,0,0,0,1,0|0,0,2]=3 99 B10R1.13 CN1CCC(CC1)C(O)=O AK-48466 [0,0,0,0,0,1|3,0,0]=4 100 B10R1.13 C[C@H]1CC[C@@H](CC1)C(O)=O AK-45247 [0,0,0,0,0,1|2,0,0]=3 101 B10R1.13 N[C@H]1CC[C@@H](CC1)C(O)=O AK-29230 [0,0,0,0,0,1|2,0,0]=3 102 B10R1.13 N[C@H]1CC[C@H](CC1)C(O)=O AK-41665 [0,0,0,0,0,1|2,0,0]=3 103 B10R1.13 O=C(C1CCC(C)CC1)O AK164489 [0,0,0,0,0,1|2,0,0]=3 104 B10R1.13 O=C(C1CCC(CC1)=O)O AK107691 [0,0,0,0,0,1|1,0,2]=4 105 B10R1.13 O=C(C1CCN(C)CC1)O AK-47579 [0,0,0,0,0,1|3,0,0]=4 106 B10R1.13 O=C([C@@H]1CNC(CN1)=O)O AK160412 [0,0,0,0,0,1|0,0,2]=3 107 B10R1.13 O=C([C@H]1CC[C@@H](O)CC1)O AK-64579 [0,0,0,0,0,1|1,0,0]=2 108 B10R1.13 O=C([C@H]1CC[C@H](N)CC1)O AK-40159 [0,0,0,0,0,1|2,0,0]=3 109 B10R1.13 O=C([C@H]1CC[C@H](O)CC1)O AK116045 [0,0,0,0,0,1|1,0,0]=2 110 B10R1.13 O=C([C@H]1NC[C@@H](O)CC1)O AK172058 [0,0,0,0,0,1|0,0,0]=1 111 B10R1.13 O=C([C@H]1NC[C@@H](O)CC1)O AK172374 [0,0,0,0,0,1|0,0,0]=1 112 B10R1.13 OC1CCC(CC1)C(O)=O AK-64210 [0,0,0,0,0,1|1,0,0]=2 113 B10R1.113 CN1CCCC(C1)C(O)=O AK-96687 [0,0,0,0,0,1|3,0,0]=4 114 B10R1.113 C[C@@H]1CCN[C@H](C1)C(=O)O AK-40828 [0,0,0,0,0,1|1,0,0]=2 115 B10R1.113 N[C@H]1CCC[C@H](C1)C(O)=O AK-59924 [0,0,0,0,0,1|2,0,0]=3 116 B10R1.113 O=C(C1CC(NCC1)=O)O AK-51685 [0,0,0,0,0,1|1,0,2]=4 117 B10R1.113 O=C(C1NC(C)CCC1)O AK-50292 [0,0,0,0,0,1|3,0,0]=4 118 B10R1.113 O=C([C@@H]1C[C@H](N)CCC1)O AK171951 [0,0,0,0,0,1|2,0,0]=3 119 B10R1.113 O=C([C@@H]1NCC[C@@H](O)C1)O AK552057 [0,0,0,0,0,1|0,0,0]=1 120 B10R1.113 O=C([C@H]1C[C@@H](N)CCC1)O AK171952 [0,0,0,0,0,1|2,0,0]=3 121 B10R1.113 OC(=O)C1CCCC(=O)C1 AK-64002 [0,0,0,0,0,1|1,0,2]=4 122 B7R0.4 C#CCCCC(O)=O AK112298 [1,0,1,0,0,0|1,0,1]=4 123 B7R0.4 C(CCC#N)C(O)=O AK-40359 [1,0,1,0,0,0|0,0,2]=4 124 B7R0.4 CC(O)CNCCO AK142435 [1,0,1,0,0,0|0,0,1]=3 125 B7R0.4 COCCCC(O)=O AK-76729 [1,0,1,0,0,0|2,0,0]=4 126 B7R0.4 O=C(O)CCCCBr AK113954 [1,0,1,0,0,0|1,0,0]=3 127 B7R0.4 O=C(O)CCCCCl AK139351 [1,0,1,0,0,0|1,0,0]=3 128 B7R0.4 O=C(O)CCCCO AK198817 [1,0,1,0,0,0|1,0,0]=3 129 B7R0.5 C#CCC(N)C(O)=O AK323755 [1,0,1,0,0,0|0,0,2]=4 130 B7R0.5 C#CC[C@@H](N)C(O)=O AK107685 [1,0,1,0,0,0|0,0,2]=4 131 B7R0.5 C#CC[C@@H](N)C(O)=O AK158803 [1,0,1,0,0,0|0,0,2]=4 132 B7R0.5 C#CC[C@H](N)C(O)=O AK-93444 [1,0,1,0,0,0|0,0,2]=4 133 B7R0.5 C#CC[C@H](N)C(O)=O AK110719 [1,0,1,0,0,0|0,0,2]=4 134 B7R0.5 C=CC[C@@H](N)C(O)=O AK-26105 [1,0,1,0,0,0|0,0,2]=4 135 B7R0.5 C=CC[C@@H](N)C(O)=O AK-70926 [1,0,1,0,0,0|0,0,2]=4 136 B7R0.5 C=CC[C@H](N)C(O)=O AK-49452 [1,0,1,0,0,0|0,0,2]=4 137 B7R0.5 CCC[C@H](N)C(O)=O AK-44188 [1,0,1,0,0,0|0,0,0]=2 138 B7R0.5 CCC[C@H](O)C(O)=O AK129361 [1,0,1,0,0,0|1,0,0]=3 139 B7R0.5 COCC(N)C(O)=O AK-87739 [1,0,1,0,0,0|1,0,0]=3 140 B7R0.5 NC(CCO)C(O)=O AK-41514 [1,0,1,0,0,0|0,0,0]=2 141 B7R0.5 N[C@H](C(=O)O)COC AK-51321 [1,0,1,0,0,0|1,0,0]=3 142 B7R0.5 O=C(O)C(N)CCN AK-44002 [1,0,1,0,0,0|1,0,0]=3 143 B7R0.5 O=C(O)C(O)CCN AK-75839 [1,0,1,0,0,0|2,0,0]=4 144 B7R0.5 O=C(O)[C@@H](N)CCN AK-30471 [1,0,1,0,0,0|1,0,0]=3 145 B7R0.5 O=C(O)[C@@H](N)COC AK111305 [1,0,1,0,0,0|1,0,0]=3 146 B7R0.5 O=C(O)[C@@H](O)CCN AK-25383 [1,0,1,0,0,0|2,0,0]=4 147 B7R0.5 O=C(O)[C@H](N)CCO AK-27028 [1,0,1,0,0,0|0,0,0]=2 148 B7R0.5 O=C(O)[C@H](N)COC AK-26369 [1,0,1,0,0,0|1,0,0]=3 149 B7R0.5 O=C(O)[C@H](N)COC AK-77409 [1,0,1,0,0,0|1,0,0]=3 150 B7R0.5 [C@@H](C(=O)O)(CCO)N AK-23908 [1,0,1,0,0,0|0,0,0]=2 151 B7R0.5 [C@H](C(=O)O)(CCC)N AK-41024 [1,0,1,0,0,0|0,0,0]=2 152 B7R0.5 [C@H](N)(CSC)C(O)=O AK-44172 [1,0,1,0,0,0|1,0,0]=3 153 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [1,0,1,0,0,0|0,0,2]=4 154 B7R0.6 C[S+](CCC(O)=O)C AK114711 [1,0,1,0,0,0|2,0,0]=4 155 B7R0.6 O=C(O)CCN(C)C AK-33348 [1,0,1,0,0,0|2,0,0]=4 156 B7R0.15 CCC(CC)C([O-])=O AK161891 [1,0,1,0,0,0|1,0,1]=4 157 B7R0.2 N[C@@H](CC(C)C)CO AK-47555 [1,0,1,0,0,0|1,0,1]=4 158 B7R0.2 N[C@H](CC(C)C)CO AK-43973 [1,0,1,0,0,0|1,0,1]=4 159 B7R1.1 C(C1CCCC1)O AK-46653 [2,0,0,0,0,0|1,0,1]=4 160 B7R1.1 CC[C@H]1NCCC1 AK131266 [2,0,0,0,0,0|1,0,1]=4 161 B7R1.1 NCC1NCCC1 AK-26146 [2,0,0,0,0,0|1,0,1]=4 162 B7R1.1 NC[C@@H]1NCCC1 AK110323 [2,0,0,0,0,0|1,0,1]=4 163 B7R1.1 NC[C@H]1NCCC1 AK-48661 [2,0,0,0,0,0|1,0,1]=4 164 B7R1.1 OCC1CCCN1 AK-40306 [2,0,0,0,0,0|0,0,1]=3 165 B7R1.1 OCC1OCCC1 AK106959 [2,0,0,0,0,0|1,0,1]=4 166 B7R1.1 OC[C@@H]1NCCC1 AK-44186 [2,0,0,0,0,0|0,0,1]=3 167 B7R1.1 OC[C@H]1NCCC1 AK-46693 [2,0,0,0,0,0|0,0,1]=3 168 B7R1.2 N[C@@H]1CC[C@H](O)C1 AK105087 [2,0,0,0,0,0|2,0,0]=4 169 B7R1.2 N[C@H]1C[C@H](O)CC1 AK-65339 [2,0,0,0,0,0|2,0,0]=4 170 B7R1.2 O=C1NCC(O)C1 AK-64271 [2,0,0,0,0,0|0,0,1]=3 171 B7R1.2 O=C1NC[C@@H](N)C1 AK159176 [2,0,0,0,0,0|1,0,1]=4 172 B7R1.2 O=C1NC[C@H](O)C1 AK-34216 [2,0,0,0,0,0|0,0,1]=3 173 B7R1.2 OC1CC(N)CC1 AK-64395 [2,0,0,0,0,0|2,0,0]=4 174 B7R1.2 O[C@@H]1CNC(=O)C1 AK-36094 [2,0,0,0,0,0|0,0,1]=3 175 B7R1.2 O[C@@H]1C[C@@H](N)CC1 AK122534 [2,0,0,0,0,0|2,0,0]=4 176 B9R0.7 C[C@H](NCC(O)=O)C(O)=O AK146172 [0,1,1,0,0,0|0,0,1]=3 177 B9R0.24 COC(=O)CCC(=O)CN AK-79197 [0,1,1,0,0,0|0,0,2]=4 178 B9R0.15 CCCC(CCC)C(O)=O AK128830 [0,1,1,0,0,0|2,0,0]=4 179 B9R0.39 CC(C)C[C@H](NC)C(O)=O AK107655 [0,1,1,0,0,0|1,0,0]=3 180 B9R0.39 N([C@H](CC(=O)O)C(=O)O)C AK-44365 [0,1,1,0,0,0|0,0,1]=3 181 B9R0.39 O=C(O)CC(C(O)=O)NC AK-47942 [0,1,1,0,0,0|0,0,1]=3 182 B9R0.11 CC(C)C[C@@](C)(N)C(O)=O AK167463 [0,1,1,0,0,0|1,0,0]=3 183 B9R0.57 CC(C)(C)C[C@@H](N)C(O)=O AK130118 [0,1,1,0,0,0|1,0,0]=3 184 B9R0.57 CC(C)(F)C[C@H](N)C(O)=O AK314940 [0,1,1,0,0,0|1,0,0]=3 185 B9R0.57 N[C@@H](CS(=O)(O)=O)C(O)=O AK322574 [0,1,1,0,0,0|2,0,0]=4 186 B9R0.79 CC(C)[C@H](O)[C@H](N)C(O)=O AK122524 [0,1,1,0,0,0|1,0,0]=3 187 B9R0.53 CC(C)CC(N)CC(O)=O AK-34862 [0,1,1,0,0,0|2,0,0]=4 188 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-44602 [0,1,1,0,0,0|2,0,0]=4 189 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-89143 [0,1,1,0,0,0|2,0,0]=4 190 B9R0.53 CN(CC(O)=O)CC(O)=O AK-84522 [0,1,1,0,0,0|1,0,1]=4 191 B9R1.132 O[C@H]1[C@@H](CO)OC[C@@H]1O AK141810 [1,1,0,0,0,0|1,0,1]=4 192 B9R1.11 COC(=O)[C@H]1CCCN1 AK-81261 [1,1,0,0,0,0|0,0,0]=2 193 B9R1.11 O=C(C1=CCCC1)OC AK-39180 [1,1,0,0,0,0|1,0,1]=4 194 B9R1.11 O=C(C1CNCC1)OC AK-72873 [1,1,0,0,0,0|2,0,0]=4 195 B9R1.11 O=C(C1COCC1)OC AK137950 [1,1,0,0,0,0|2,0,0]=4 196 B9R1.11 O=C(C1NCCC1)OC AK-81380 [1,1,0,0,0,0|0,0,0]=2 197 B9R1.11 O=C(OC)[C@H]1NCCC1 AK-46611 [1,1,0,0,0,0|0,0,0]=2 198 B9R1.11 O=C([C@@H]1CNCC1)OC AK-65093 [1,1,0,0,0,0|2,0,0]=4 199 B9R1.11 O=C([C@H]1CNCC1)OC AK-77335 [1,1,0,0,0,0|2,0,0]=4 200 B9R1.19 CC(O)([C@H]1NCCC1)C AK170520 [1,1,0,0,0,0|1,0,1]=4 201 B9R1.41 CN1CCC[C@H]1C(=O)O AK-46644 [1,1,0,0,0,0|0,0,0]=2 202 B9R1.41 O=C(C1N(C)CCC1)O AK125185 [1,1,0,0,0,0|0,0,0]=2 203 B9R1.41 O=C(C1N(C)CCC1)O AK543096 [1,1,0,0,0,0|0,0,0]=2 204 B9R1.41 O=C([C@@H]1N(C)CCC1)O AK165548 [1,1,0,0,0,0|0,0,0]=2 205 B9R1.41 O=C([C@@H]1[C@@H](N)CCC1)O AK129335 [1,1,0,0,0,0|1,0,0]=3 206 B9R1.41 O=C([C@H]1N(C)CCC1)O AK-50484 [1,1,0,0,0,0|0,0,0]=2 207 B9R1.41 O=C([C@H]1NCC[C@H]1O)O AK135074 [1,1,0,0,0,0|0,0,0]=2 208 B9R1.163 O=C(C1(CCCC1)N)O AK-29341 [1,1,0,0,0,0|1,0,0]=3 209 B9R1.163 O=C(C1(F)CCCC1)O AK319573 [1,1,0,0,0,0|1,0,0]=3 210 B9R1.163 O=C([C@@]1(C)NCCC1)O AK164729 [1,1,0,0,0,0|0,0,0]=2 211 B9R1.163 O=C([C@]1(C)NCCC1)O AK116999 [1,1,0,0,0,0|0,0,0]=2 212 B9R1.163 OC(=O)C1(O)CCCC1 AK-60583 [1,1,0,0,0,0|1,0,0]=3 213 B9R1.82 COC(=O)C1CC(=C)C1 AK-64988 [0,1,0,0,1,0|1,0,1]=4 214 B9R1.82 COC(=O)C1CC(Cl)C1 AK-87277 [0,1,0,0,1,0|1,0,0]=3 215 B9R1.82 O=C(C1CC(C1)=O)OC AK-77056 [0,1,0,0,1,0|0,0,2]=4 216 B9R1.82 O=C(C1CC(O)C1)OC AK-64949 [0,1,0,0,1,0|0,0,0]=2 217 B9R1.82 O=C([C@H]1C[C@@H](N)C1)OC AK129632 [0,1,0,0,1,0|1,0,0]=3 218 B9R1.82 O=C([C@H]1C[C@@H](O)C1)OC AK155438 [0,1,0,0,1,0|0,0,0]=2 219 B9R1.82 O=C([C@H]1C[C@H](O)C1)OC AK137942 [0,1,0,0,1,0|0,0,0]=2 220 B9R1.164 CC1(C)CC(C1)C(O)=O AK-74159 [0,1,0,0,1,0|1,0,0]=3 221 B9R1.164 O=C(C1CC(F)(F)C1)O AK-45886 [0,1,0,0,1,0|1,0,0]=3 222 B9R1.164 O=C(C1CS(C1)(=O)=O)O AK144132 [0,1,0,0,1,0|1,0,1]=4 223 B11R1.3 CC[C@H]1CC[C@@H](CC1)C(O)=O AK-87189 [0,1,0,0,0,1|2,0,0]=4 224 B11R1.3 O=C(C1CCC(CC)CC1)O AK-88552 [0,1,0,0,0,1|2,0,0]=4 225 B11R1.3 O=C(C1CCC(CN)CC1)O AK134863 [0,1,0,0,0,1|2,0,0]=4 226 B11R1.3 O=C([C@H]1CC[C@H](CN)CC1)O AK308472 [0,1,0,0,0,1|2,0,0]=4 227 B11R1.3 O=C([C@H]1CC[C@H](OC)CC1)O AK173632 [0,1,0,0,0,1|1,0,0]=3 228 B11R1.22 O=C(C1CNC(C)CC1)OC AK103663 [0,1,0,0,0,1|2,0,0]=4 229 B11R1.22 O=C([C@@H]1CNC(CN1)=O)OC AK110580 [0,1,0,0,0,1|0,0,2]=4 230 B11R1.22 O=C([C@H]1CC[C@@H](N)CC1)OC AK156429 [0,1,0,0,0,1|2,0,0]=4 231 B11R1.22 O=C([C@H]1CC[C@H](N)CC1)OC AK-41933 [0,1,0,0,0,1|2,0,0]=4 232 B11R1.22 O=C([C@H]1CC[C@H](N)CC1)OC AK515712 [0,1,0,0,0,1|2,0,0]=4 233 B11R1.22 O=C([C@H]1CC[C@H](O)CC1)OC AK161903 [0,1,0,0,0,1|1,0,0]=3 234 B11R1.727 O=C(C1CCC(F)(F)CC1)O AK-25331 [0,1,0,0,0,1|2,0,0]=4 235 B11R1.266 O=C(C1CC(OC)CCC1)O AK135091 [0,1,0,0,0,1|1,0,0]=3 236 B11R1.866 O=C([C@H]1NCC(F)(F)C1)OC AK172549 [0,2,0,0,0,0|1,0,0]=3 237 B9R1.6 N1CCCC[C@H]1C(=O)O AK-51322 [0,0,1,1,0,0|1,0,0]=3 238 B9R1.6 N1CCNC[C@@H]1C(=O)O AK-46417 [0,0,1,1,0,0|1,0,0]=3 239 B9R1.6 N1CCNC[C@H]1C(=O)O AK-33494 [0,0,1,1,0,0|1,0,0]=3 240 B9R1.6 O=C(C1CCCCC1)O AK-73017 [0,0,1,1,0,0|2,0,0]=4 241 B9R1.6 O=C(C1CNCCC1)O AK-35333 [0,0,1,1,0,0|2,0,0]=4 242 B9R1.6 O=C(C1CNCCN1)O AK-44180 [0,0,1,1,0,0|1,0,0]=3 243 B9R1.6 O=C(C1COCCC1)O AK-65298 [0,0,1,1,0,0|1,0,0]=3 244 B9R1.6 O=C(C1NCCCC1)N AK-50709 [0,0,1,1,0,0|2,0,0]=4 245 B9R1.6 O=C(C1NCCCC1)O AK-35539 [0,0,1,1,0,0|1,0,0]=3 246 B9R1.6 O=C(C1NCCCC1)O AK126108 [0,0,1,1,0,0|1,0,0]=3 247 B9R1.6 O=C(C1NCCNC1)O AK-34591 [0,0,1,1,0,0|1,0,0]=3 248 B9R1.6 O=C(C1NCCOC1)O AK-53947 [0,0,1,1,0,0|0,0,0]=2 249 B9R1.6 O=C(C1SCCCN1)O AK164034 [0,0,1,1,0,0|2,0,0]=4 250 B9R1.6 O=C([C@@H]1CNCCC1)O AK-37130 [0,0,1,1,0,0|2,0,0]=4 251 B9R1.6 O=C([C@@H]1CNCCO1)O AK142739 [0,0,1,1,0,0|2,0,0]=4 252 B9R1.6 O=C([C@@H]1NCCCC1)O AK-44408 [0,0,1,1,0,0|1,0,0]=3 253 B9R1.6 O=C([C@@H]1NCCOC1)O AK162039 [0,0,1,1,0,0|0,0,0]=2 254 B9R1.6 O=C([C@@H]1OCCOC1)O AK550289 [0,0,1,1,0,0|1,0,0]=3 255 B9R1.6 O=C([C@H]1CNCCC1)O AK-36729 [0,0,1,1,0,0|2,0,0]=4 256 B9R1.6 O=C([C@H]1CNCCN1)N AK174403 [0,0,1,1,0,0|2,0,0]=4 257 B9R1.6 O=C([C@H]1CNCCO1)O AK143268 [0,0,1,1,0,0|2,0,0]=4 258 B9R1.6 O=C([C@H]1NCCCC1)O AK-44409 [0,0,1,1,0,0|1,0,0]=3 259 B9R1.6 O=C([C@H]1NCCNC1)N AK174402 [0,0,1,1,0,0|2,0,0]=4 260 B9R1.6 O=C([C@H]1NCCOC1)O AK-32781 [0,0,1,1,0,0|0,0,0]=2 261 B9R1.6 O=C([C@H]1NCCOC1)O AK109013 [0,0,1,1,0,0|0,0,0]=2 262 B9R1.6 O=C([C@H]1OCCOC1)O AK167731 [0,0,1,1,0,0|1,0,0]=3 263 B9R2.39 O=C1O[C@@H]2CN[C@H]1C2 AK-42226 [1,0,0,1,0,0|0,0,0]=2 264 B9R2.39 OC1C2CC(C=C2)C1 AK-41325 [1,0,0,1,0,0|2,0,0]=4 265 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [0,0,1,0,1,0|2,0,0]=4 266 B7R0.16 CC(C)C(O)C(O)=O AK140040 [0,0,1,0,1,0|2,0,0]=4 267 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [0,0,1,0,1,0|1,0,0]=3 268 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [0,0,1,0,1,0|2,0,0]=4 269 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O AK-44858 [0,0,1,0,1,0|0,0,0]=2 270 B7R0.16 C[C@H](O)[C@@H](N)C(O)=O AK-76468 [0,0,1,0,1,0|0,0,0]=2 271 B7R0.16 NC(C(O)=O)C(O)=O AK-49231 [0,0,1,0,1,0|1,0,1]=4 272 B7R0.16 N[C@@H]([C@@H](O)C)C(O)=O AK-51518 [0,0,1,0,1,0|0,0,0]=2 273 B7R0.16 N[C@@H]([C@H](O)C)C(N)=O AK-81288 [0,0,1,0,1,0|1,0,0]=3 274 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O AK-46647 [0,0,1,0,1,0|0,0,0]=2 275 B7R0.16 N[C@H](C(C)C)C(N)=O AK-49356 [0,0,1,0,1,0|2,0,0]=4 276 B7R0.16 N[C@H]([C@H](O)C)C(O)=O AK-47520 [0,0,1,0,1,0|0,0,0]=2 277 B7R0.16 [C@H](N)(C(C)C)C(N)=O AK-81293 [0,0,1,0,1,0|2,0,0]=4 278 B7R1.18 C(=O)(C1OCC1)O AK-38212 [1,0,0,0,1,0|1,0,0]=3 279 B7R1.18 C1(CCC1)C(C)O AK-39885 [1,0,0,0,1,0|1,0,1]=4 280 B7R1.18 N1CC[C@@H]1C(=O)O AK-23961 [1,0,0,0,1,0|0,0,0]=2 281 B7R1.18 O=C(C1CCC1)N AK117552 [1,0,0,0,1,0|1,0,0]=3 282 B7R1.18 O=C(C1CNC1)O AK-21934 [1,0,0,0,1,0|1,0,0]=3 283 B7R1.18 O=C([C@@H]1NCC1)O AK118698 [1,0,0,0,1,0|0,0,0]=2 284 B7R1.18 OB(C1CCC1)O AK-84302 [1,0,0,0,1,0|1,0,1]=4 285 B7R1.18 OC(=O)C1CCN1 AK-27256 [1,0,0,0,1,0|0,0,0]=2 286 B7R1.12 O=C(C1C(F)C1)O AK-73995 [0,0,0,0,2,0|1,0,0]=3 287 B7R1.12 O=C([C@H]1[C@@H](F)C1)O AK161119 [0,0,0,0,2,0|1,0,0]=3 288 B7R1.12 O=C([C@H]1[C@H](F)C1)O AK161248 [0,0,0,0,2,0|1,0,0]=3 289 B9R1.13 O1CCC(C1)CC(=O)O AK-37736 [1,0,0,0,0,1|2,0,0]=4 290 B9R1.13 O=C(O)CC1CCCC1 AK-44360 [1,0,0,0,0,1|1,0,0]=3 291 B9R1.13 O=C(O)C[C@@H]1NCCC1 AK-80502 [1,0,0,0,0,1|0,0,0]=2 292 B9R1.13 O=C(O)C[C@H]1NCCC1 AK-80500 [1,0,0,0,0,1|0,0,0]=2 293 B9R1.13 OC(=O)CN1CCCC1 AK109942 [1,0,0,0,0,1|2,0,0]=4 294 B9R1.13 [C@@H]1(CC(O)=O)CCCN1 AK-68480 [1,0,0,0,0,1|0,0,0]=2 295 B11R1.20 CC(=O)NC1CCC(O)CC1 AK109437 [0,0,0,0,0,2|2,0,0]=4 296 B11R1.20 N[C@H]1CC[C@H](CC(O)=O)CC1 AK110004 [0,0,0,0,0,2|2,0,0]=4 297 B11R1.20 O=C(O)CC1CCC(O)CC1 AK141945 [0,0,0,0,0,2|1,0,0]=3