0 B9R1.35 CC1=CC=C(N1)C(O)=O AK100045 [0,0,0,0,0,0|1,0,3]=4 1 B9R1.35 N1(CC(C(=O)O)CC1)C AK-27826 [0,0,0,0,0,0|3,0,0]=3 2 B9R1.35 NC1=NN=C(N1)C(O)=O AK-24773 [0,0,0,0,0,0|3,0,1]=4 3 B9R1.35 O=C(C1CC(N)CC1)O AK-95492 [0,0,0,0,0,0|2,0,1]=3 4 B9R1.35 O=C(C1CC(NC1)=O)N AK-42143 [0,0,0,0,0,0|3,0,0]=3 5 B9R1.35 O=C(C1CCC(N1)=O)O AK-41431 [0,0,0,0,0,0|0,0,0]=0 6 B9R1.35 O=C(C1CCC(O1)=O)O AK154758 [0,0,0,0,0,0|1,0,0]=1 7 B9R1.35 O=C(O)[C@@H]1NC[C@@H](O)C1 AK-40161 [0,0,0,0,0,0|2,0,2]=4 8 B9R1.35 O=C(O)[C@H]1NC[C@H](O)C1 AK-26056 [0,0,0,0,0,0|2,0,2]=4 9 B9R1.35 O=C([C@@H]1CC(CC1)=O)O AK100868 [0,0,0,0,0,0|1,0,0]=1 10 B9R1.35 O=C([C@@H]1CCC(N1)=O)O AK-61177 [0,0,0,0,0,0|0,0,0]=0 11 B9R1.35 O=C([C@@H]1NC[C@@H](N)C1)O AK-42168 [0,0,0,0,0,0|3,0,1]=4 12 B9R1.35 O=C([C@@H]1NC[C@@H](O)C1)O AK-41934 [0,0,0,0,0,0|2,0,2]=4 13 B9R1.35 O=C([C@H]1CC(CC1)=O)O AK-99964 [0,0,0,0,0,0|1,0,0]=1 14 B9R1.35 O=C([C@H]1CCC(N1)=O)O AK-46027 [0,0,0,0,0,0|0,0,0]=0 15 B9R1.35 O=C([C@H]1CCC(O1)=O)O AK-39191 [0,0,0,0,0,0|1,0,0]=1 16 B9R1.35 O=C([C@H]1C[C@@H](N)CC1)O AK159207 [0,0,0,0,0,0|2,0,1]=3 17 B9R1.35 O=C([C@H]1C[C@H](N)CC1)O AK163486 [0,0,0,0,0,0|2,0,1]=3 18 B9R1.35 O=C([C@H]1NC(SC1)=O)O AK-30315 [0,0,0,0,0,0|1,0,0]=1 19 B9R1.35 O=C([C@H]1NC[C@@H](N)C1)O AK133481 [0,0,0,0,0,0|3,0,1]=4 20 B9R1.35 O=C([C@H]1NC[C@@H](O)C1)O AK-38980 [0,0,0,0,0,0|2,0,2]=4 21 B9R1.35 O=C([C@H]1NC[C@@H](O)C1)O AK-75743 [0,0,0,0,0,0|2,0,2]=4 22 B9R1.35 O=C([C@H]1NC[C@H](O)C1)O AK162668 [0,0,0,0,0,0|2,0,2]=4 23 B9R1.35 O=C1CC(CC1)C(=O)O AK-31826 [0,0,0,0,0,0|1,0,0]=1 24 B9R1.35 O=C1CN(C(C)=O)CC1 AK159618 [0,0,0,0,0,0|3,0,0]=3 25 B9R1.35 O=C1NN(C(C)=O)C=C1 AK676222 [0,0,0,0,0,0|2,0,2]=4 26 B9R1.35 O=C1OC[C@@H](C(C)C)N1 AK-36974 [0,0,0,0,0,0|3,0,1]=4 27 B9R1.35 O=C1OC[C@H](C(C)C)N1 AK-33649 [0,0,0,0,0,0|3,0,1]=4 28 B9R1.35 OC(=O)C1=CC=C(Br)N1 AK100216 [0,0,0,0,0,0|1,0,3]=4 29 B9R1.35 OC(=O)C1=CNC(=O)N1 AK-68699 [0,0,0,0,0,0|1,0,2]=3 30 B9R1.35 OC(=O)[C@@H]1C[C@H](F)CN1 AK-30114 [0,0,0,0,0,0|3,0,1]=4 31 B9R1.35 O[C@H]1CN[C@H](C1)C(=O)O AK-39011 [0,0,0,0,0,0|2,0,2]=4 32 B9R1.35 [C@H]1(NC[C@H](O)C1)C(=O)O AK-46403 [0,0,0,0,0,0|2,0,2]=4 33 B8R1.1 O=C1NC(CO)CC1 AK114000 [1,0,0,0,0,0|0,0,1]=2 34 B8R1.1 O=C1N[C@@H](CBr)CC1 AK-45071 [1,0,0,0,0,0|1,0,1]=3 35 B8R1.1 O=C1N[C@H](CBr)CC1 AK-45147 [1,0,0,0,0,0|1,0,1]=3 36 B8R1.1 O=C1OC[C@H](CI)N1 AK131031 [1,0,0,0,0,0|2,0,1]=4 37 B8R1.1 OC[C@@H]1CCC(=O)N1 AK-25498 [1,0,0,0,0,0|0,0,1]=2 38 B8R1.1 OC[C@H]1CCC(=O)N1 AK-26242 [1,0,0,0,0,0|0,0,1]=2 39 B8R1.7 C1=C(C(=O)O)[NH]C=N1 AK-25282 [1,0,0,0,0,0|1,0,2]=4 40 B8R1.7 CC(C1SCCN1)=O AK163728 [1,0,0,0,0,0|2,0,1]=4 41 B8R1.7 O1CCC[C@@H]1C(=O)O AK-50525 [1,0,0,0,0,0|1,0,1]=3 42 B8R1.7 O1CCC[C@H]1C(=O)O AK-36642 [1,0,0,0,0,0|1,0,1]=3 43 B8R1.7 O=C(C1=CC=CN1)O AK-44225 [1,0,0,0,0,0|0,0,3]=4 44 B8R1.7 O=C(C1=CCCC1)O AK-33463 [1,0,0,0,0,0|1,0,2]=4 45 B8R1.7 O=C(C1CC=CC1)O AK-36334 [1,0,0,0,0,0|1,0,1]=3 46 B8R1.7 O=C(C1CCCC1)O AK-39169 [1,0,0,0,0,0|1,0,1]=3 47 B8R1.7 O=C(C1COCC1)O AK-44786 [1,0,0,0,0,0|2,0,0]=3 48 B8R1.7 O=C(C1NCCC1)N AK-65799 [1,0,0,0,0,0|1,0,1]=3 49 B8R1.7 O=C(C1NCOC1)O AK118758 [1,0,0,0,0,0|1,0,1]=3 50 B8R1.7 O=C(C1SCCN1)O AK-50392 [1,0,0,0,0,0|1,0,1]=3 51 B8R1.7 O=C(N)[C@H]1NCCC1 AK-46342 [1,0,0,0,0,0|1,0,1]=3 52 B8R1.7 O=C(O)[C@@H]1NCCC1 AK-46775 [1,0,0,0,0,0|0,0,1]=2 53 B8R1.7 O=C(O)[C@H]1NCCC1 AK-44539 [1,0,0,0,0,0|0,0,1]=2 54 B8R1.7 O=C([C@H]1COCC1)O AK-30108 [1,0,0,0,0,0|2,0,0]=3 55 B8R1.7 O=C([C@H]1NCC=C1)O AK-77612 [1,0,0,0,0,0|2,0,0]=3 56 B8R1.7 O=C([C@H]1NCSC1)O AK-77692 [1,0,0,0,0,0|1,0,1]=3 57 B8R1.7 O=[C@@]([C@@H]1CNCC1)O AK-74153 [1,0,0,0,0,0|2,0,0]=3 58 B8R1.7 OC(=O)C1CCCN1 AK-54077 [1,0,0,0,0,0|0,0,1]=2 59 B8R1.7 OC(=O)C1CCCO1 AK-60899 [1,0,0,0,0,0|1,0,1]=3 60 B8R1.7 OC(=O)[C@@H]1CCNC1 AK-29667 [1,0,0,0,0,0|2,0,0]=3 61 B8R1.7 OC(=O)[C@H]1CCNC1 AK-73148 [1,0,0,0,0,0|2,0,0]=3 62 B8R1.7 OC(=O)[C@H]1CSCN1 AK-78160 [1,0,0,0,0,0|1,0,1]=3 63 B8R1.7 [C@@H]1(NCC=C1)C(O)=O AK-45899 [1,0,0,0,0,0|2,0,0]=3 64 B8R1.7 [NH]1C=CN=C1C(=O)O AK-27693 [1,0,0,0,0,0|1,0,2]=4 65 B10R1.14 COC(C1NC(=O)CC1)=O AK-46671 [0,1,0,0,0,0|0,0,0]=1 66 B10R1.14 O=C(C1CC(CC1)=O)OC AK-39983 [0,1,0,0,0,0|1,0,0]=2 67 B10R1.14 O=C(C1CC(N)CC1)OC AK144646 [0,1,0,0,0,0|2,0,1]=4 68 B10R1.14 O=C(C1CC(NC1)=O)OC AK-27649 [0,1,0,0,0,0|2,0,0]=3 69 B10R1.14 O=C([C@@H]1C[C@@H](N)CC1)OC AK173650 [0,1,0,0,0,0|2,0,1]=4 70 B10R1.14 O=C([C@@H]1C[C@H](N)CC1)OC AK185405 [0,1,0,0,0,0|2,0,1]=4 71 B10R1.14 O=C([C@@H]1NC(OC1)=O)OC AK117840 [0,1,0,0,0,0|1,0,0]=2 72 B10R1.14 O=C([C@H]1CCC(N1)=O)OC AK-41780 [0,1,0,0,0,0|0,0,0]=1 73 B10R1.14 O=C1N[C@H](C(OC)=O)CC1 AK-27009 [0,1,0,0,0,0|0,0,0]=1 74 B10R1.194 O=C(O)[C@H]1CCC(N1C)=O AK677593 [0,1,0,0,0,0|0,0,0]=1 75 B10R1.194 O=C([C@@H]1CCC(N1C)=O)O AK159732 [0,1,0,0,0,0|0,0,0]=1 76 B8R0.8 CC#CC[C@H](N)C(O)=O AK130681 [0,0,1,0,0,0|1,0,2]=4 77 B8R0.8 CCCC[C@@H](N)C(O)=O AK-76426 [0,0,1,0,0,0|1,0,1]=3 78 B8R0.8 CCCC[C@H](N)C(N)=O AK170163 [0,0,1,0,0,0|2,0,1]=4 79 B8R0.8 NC(CCSC)C(O)=O AK-81252 [0,0,1,0,0,0|2,0,0]=3 80 B8R0.8 N[C@@H](CCCC)C(O)=O AK-49687 [0,0,1,0,0,0|1,0,1]=3 81 B8R0.8 N[C@@H](CCCN)C(O)=O AK-46743 [0,0,1,0,0,0|1,0,1]=3 82 B8R0.8 O=C(O)[C@@H](N)CCCN AK-44096 [0,0,1,0,0,0|1,0,1]=3 83 B8R0.8 O=C(O)[C@@H](N)CCSC AK-73057 [0,0,1,0,0,0|2,0,0]=3 84 B8R0.8 O=C(O)[C@@H](N)CC[Se]C AK-81303 [0,0,1,0,0,0|2,0,0]=3 85 B8R0.9 C(C(OC)=O)CC(O)=O AK-47290 [0,0,1,0,0,0|2,0,0]=3 86 B8R0.9 CC\C(C)=C\CC(O)=O AK146168 [0,0,1,0,0,0|2,0,0]=3 87 B8R0.9 O=C(O)CCC(CN)=O AK-30504 [0,0,1,0,0,0|2,0,0]=3 88 B8R0.9 O=C(O)CNC(CN)=O AK-46058 [0,0,1,0,0,0|1,0,0]=2 89 B8R0.9 O=C(O)CNC(OC)=O AK158445 [0,0,1,0,0,0|1,0,0]=2 90 B8R0.9 O=C(O)\C=C\C(OC)=O AK114632 [0,0,1,0,0,0|2,0,1]=4 91 B8R0.23 C(=O)([C@@H](NC(=O)C)C)O AK-44154 [0,0,1,0,0,0|0,0,0]=1 92 B8R0.23 C[C@@H](NC(C)=O)C(O)=O AK-80484 [0,0,1,0,0,0|0,0,0]=1 93 B8R0.23 NC(CC(N)=O)C(O)=O AK-44638 [0,0,1,0,0,0|3,0,0]=4 94 B8R0.23 N[C@@H](CC(O)=O)C(O)=O AK-81235 [0,0,1,0,0,0|3,0,0]=4 95 B8R0.23 N[C@H](CC(N)=O)C(=O)O AK-54079 [0,0,1,0,0,0|3,0,0]=4 96 B8R0.23 N[C@H](CC(O)=O)C(O)=O AK-47468 [0,0,1,0,0,0|3,0,0]=4 97 B8R0.23 O=C(O)C(C)CC(O)=O AK114636 [0,0,1,0,0,0|2,0,0]=3 98 B8R0.23 O=C(O)[C@@H](N)CC(N)=O AK143332 [0,0,1,0,0,0|3,0,0]=4 99 B8R0.23 O=C(O)[C@@H](O)CC(O)=O AK-77850 [0,0,1,0,0,0|3,0,0]=4 100 B8R0.23 O=C(O)[C@H](O)CC(O)=O AK-88657 [0,0,1,0,0,0|3,0,0]=4 101 B8R0.28 O=C(O)CCCC(O)=O AK114297 [0,0,1,0,0,0|1,0,0]=2 102 B8R0.28 O=C(O)CCCN(C)C AK-50053 [0,0,1,0,0,0|3,0,0]=4 103 B8R1.23 O=C(C1CC(N1)=O)O AK-40842 [0,0,0,0,1,0|0,0,0]=1 104 B8R1.23 O=C(C1CC(O)C1)O AK-51692 [0,0,0,0,1,0|1,0,2]=4 105 B8R1.23 O=C(C1CN(C)C1)O AK-67585 [0,0,0,0,1,0|3,0,0]=4 106 B8R1.23 O=C([C@H]1C[C@@H](N)C1)O AK-29496 [0,0,0,0,1,0|2,0,1]=4 107 B8R1.23 O=C([C@H]1C[C@@H](O)C1)O AK-67699 [0,0,0,0,1,0|1,0,2]=4 108 B8R1.23 O=C([C@H]1C[C@H](O)C1)O AK129703 [0,0,0,0,1,0|1,0,2]=4 109 B8R1.23 O=C1CC(C1)C(=O)O AK-25641 [0,0,0,0,1,0|1,0,0]=2 110 B10R1.13 CC(=O)N1CCC(=O)CC1 AK-34678 [0,0,0,0,0,1|3,0,0]=4 111 B10R1.13 CC1=CCC(C(C)=O)CC1 AK-49974 [0,0,0,0,0,1|3,0,0]=4 112 B10R1.13 CN1CCC(CC1)C(O)=O AK-48466 [0,0,0,0,0,1|3,0,0]=4 113 B10R1.13 C[C@H]1CC[C@@H](CC1)C(O)=O AK-45247 [0,0,0,0,0,1|2,0,1]=4 114 B10R1.13 NC(=O)C1CCC(=O)CC1 AK-89999 [0,0,0,0,0,1|2,0,0]=3 115 B10R1.13 N[C@H]1CC[C@@H](CC1)C(O)=O AK-29230 [0,0,0,0,0,1|2,0,1]=4 116 B10R1.13 N[C@H]1CC[C@H](CC1)C(O)=O AK-41665 [0,0,0,0,0,1|2,0,1]=4 117 B10R1.13 O=C(C1=CNC(C=N1)=O)O AK-24756 [0,0,0,0,0,1|1,0,2]=4 118 B10R1.13 O=C(C1CCC(C)CC1)O AK164489 [0,0,0,0,0,1|2,0,1]=4 119 B10R1.13 O=C(C1CCC(CC1)=O)O AK107691 [0,0,0,0,0,1|1,0,0]=2 120 B10R1.13 O=C(C1CCN(C)CC1)O AK-47579 [0,0,0,0,0,1|3,0,0]=4 121 B10R1.13 O=C(O)C1=CNC(C=C1)=O AK-26034 [0,0,0,0,0,1|0,0,3]=4 122 B10R1.13 O=C([C@@H]1CNC(CN1)=O)O AK160412 [0,0,0,0,0,1|1,0,0]=2 123 B10R1.13 O=C([C@H]1CC[C@@H](O)CC1)O AK-64579 [0,0,0,0,0,1|1,0,2]=4 124 B10R1.13 O=C([C@H]1CC[C@H](N)CC1)O AK-40159 [0,0,0,0,0,1|2,0,1]=4 125 B10R1.13 O=C([C@H]1CC[C@H](O)CC1)O AK116045 [0,0,0,0,0,1|1,0,2]=4 126 B10R1.13 O=C([C@H]1NC[C@@H](O)CC1)O AK172058 [0,0,0,0,0,1|0,0,2]=3 127 B10R1.13 O=C([C@H]1NC[C@@H](O)CC1)O AK172374 [0,0,0,0,0,1|0,0,2]=3 128 B10R1.13 OC1CCC(CC1)C(O)=O AK-64210 [0,0,0,0,0,1|1,0,2]=4 129 B10R1.113 CN1CCCC(C1)C(O)=O AK-96687 [0,0,0,0,0,1|3,0,0]=4 130 B10R1.113 C[C@@H]1CCN[C@H](C1)C(=O)O AK-40828 [0,0,0,0,0,1|2,0,1]=4 131 B10R1.113 N[C@H]1CCC[C@H](C1)C(O)=O AK-59924 [0,0,0,0,0,1|2,0,1]=4 132 B10R1.113 O=C(C1=CC=CC(N1)=O)O AK-25557 [0,0,0,0,0,1|0,0,3]=4 133 B10R1.113 O=C(C1CC(NCC1)=O)O AK-51685 [0,0,0,0,0,1|1,0,0]=2 134 B10R1.113 O=C(C1NC(C)CCC1)O AK-50292 [0,0,0,0,0,1|1,0,1]=3 135 B10R1.113 O=C([C@@H]1C[C@H](N)CCC1)O AK171951 [0,0,0,0,0,1|2,0,1]=4 136 B10R1.113 O=C([C@@H]1NCC[C@@H](O)C1)O AK552057 [0,0,0,0,0,1|1,0,2]=4 137 B10R1.113 O=C([C@H]1C[C@@H](N)CCC1)O AK171952 [0,0,0,0,0,1|2,0,1]=4 138 B10R1.113 O=C1NC(=CC=N1)C(=O)O AK-30175 [0,0,0,0,0,1|0,0,3]=4 139 B10R1.113 O=C1N[C@H]([C@@](O)=O)CCC1 AK-44820 [0,0,0,0,0,1|0,0,0]=1 140 B10R1.113 OC(=O)C1CCCC(=O)C1 AK-64002 [0,0,0,0,0,1|1,0,0]=2 141 B7R0.4 C#CCCCC(O)=O AK112298 [1,0,1,0,0,0|1,0,1]=4 142 B7R0.4 C(CCC#N)C(O)=O AK-40359 [1,0,1,0,0,0|0,0,2]=4 143 B7R0.4 COCCCC(O)=O AK-76729 [1,0,1,0,0,0|2,0,0]=4 144 B7R0.4 O=C(O)CCCCBr AK113954 [1,0,1,0,0,0|1,0,1]=4 145 B7R0.4 O=C(O)CCCCCl AK139351 [1,0,1,0,0,0|1,0,1]=4 146 B7R0.4 O=C(O)CCCCO AK198817 [1,0,1,0,0,0|0,0,2]=4 147 B7R0.5 C#CCC(N)C(O)=O AK323755 [1,0,1,0,0,0|0,0,2]=4 148 B7R0.5 C#CC[C@@H](N)C(O)=O AK107685 [1,0,1,0,0,0|0,0,2]=4 149 B7R0.5 C#CC[C@@H](N)C(O)=O AK158803 [1,0,1,0,0,0|0,0,2]=4 150 B7R0.5 C#CC[C@H](N)C(O)=O AK-93444 [1,0,1,0,0,0|0,0,2]=4 151 B7R0.5 C#CC[C@H](N)C(O)=O AK110719 [1,0,1,0,0,0|0,0,2]=4 152 B7R0.5 C=CC[C@@H](N)C(O)=O AK-26105 [1,0,1,0,0,0|0,0,1]=3 153 B7R0.5 C=CC[C@@H](N)C(O)=O AK-70926 [1,0,1,0,0,0|0,0,1]=3 154 B7R0.5 C=CC[C@H](N)C(O)=O AK-49452 [1,0,1,0,0,0|0,0,1]=3 155 B7R0.5 CCC[C@H](N)C(O)=O AK-44188 [1,0,1,0,0,0|0,0,1]=3 156 B7R0.5 CCC[C@H](O)C(O)=O AK129361 [1,0,1,0,0,0|1,0,1]=4 157 B7R0.5 COCC(N)C(O)=O AK-87739 [1,0,1,0,0,0|1,0,1]=4 158 B7R0.5 NC(CCO)C(O)=O AK-41514 [1,0,1,0,0,0|0,0,1]=3 159 B7R0.5 N[C@H](C(=O)O)COC AK-51321 [1,0,1,0,0,0|1,0,1]=4 160 B7R0.5 O=C(O)C(N)CCN AK-44002 [1,0,1,0,0,0|1,0,0]=3 161 B7R0.5 O=C(O)C(O)CCN AK-75839 [1,0,1,0,0,0|2,0,0]=4 162 B7R0.5 O=C(O)[C@@H](N)CCN AK-30471 [1,0,1,0,0,0|1,0,0]=3 163 B7R0.5 O=C(O)[C@@H](N)COC AK111305 [1,0,1,0,0,0|1,0,1]=4 164 B7R0.5 O=C(O)[C@@H](O)CCN AK-25383 [1,0,1,0,0,0|2,0,0]=4 165 B7R0.5 O=C(O)[C@H](N)CCO AK-27028 [1,0,1,0,0,0|0,0,1]=3 166 B7R0.5 O=C(O)[C@H](N)COC AK-26369 [1,0,1,0,0,0|1,0,1]=4 167 B7R0.5 O=C(O)[C@H](N)COC AK-77409 [1,0,1,0,0,0|1,0,1]=4 168 B7R0.5 [C@@H](C(=O)O)(CCO)N AK-23908 [1,0,1,0,0,0|0,0,1]=3 169 B7R0.5 [C@H](C(=O)O)(CCC)N AK-41024 [1,0,1,0,0,0|0,0,1]=3 170 B7R0.5 [C@H](N)(CSC)C(O)=O AK-44172 [1,0,1,0,0,0|1,0,1]=4 171 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [1,0,1,0,0,0|1,0,0]=3 172 B7R0.6 CC(=O)NCC(O)=O AK-49883 [1,0,1,0,0,0|0,0,0]=2 173 B7R0.6 O=C(O)CNC(N)=N AK144672 [1,0,1,0,0,0|2,0,0]=4 174 B7R1.1 OCC1CCCN1 AK-40306 [2,0,0,0,0,0|0,0,2]=4 175 B7R1.1 OC[C@@H]1NCCC1 AK-44186 [2,0,0,0,0,0|0,0,2]=4 176 B7R1.1 OC[C@H]1NCCC1 AK-46693 [2,0,0,0,0,0|0,0,2]=4 177 B7R1.2 O=C1CCC(O1)=O AK139125 [2,0,0,0,0,0|1,0,1]=4 178 B7R1.2 O=C1NC(CC1)=O AK550047 [2,0,0,0,0,0|0,0,1]=3 179 B7R1.2 O=C1NC(CN1)=O AK307300 [2,0,0,0,0,0|1,0,1]=4 180 B7R1.2 O=C1NC(CO1)=O AK-80133 [2,0,0,0,0,0|1,0,1]=4 181 B7R1.2 O=C1NCC(O)C1 AK-64271 [2,0,0,0,0,0|2,0,0]=4 182 B7R1.2 O=C1NC[C@H](O)C1 AK-34216 [2,0,0,0,0,0|2,0,0]=4 183 B7R1.2 O=C1OC(C)CC1 AK117314 [2,0,0,0,0,0|1,0,1]=4 184 B7R1.2 O=C1OC[C@@H](C)N1 AK115788 [2,0,0,0,0,0|1,0,1]=4 185 B7R1.2 O=C1SCC(N1)=O AK-46286 [2,0,0,0,0,0|1,0,1]=4 186 B7R1.2 O[C@@H]1CNC(=O)C1 AK-36094 [2,0,0,0,0,0|2,0,0]=4 187 B9R0.7 C(C(C(O)=O)N)CC(N)=O AK-44182 [0,1,1,0,0,0|0,0,0]=2 188 B9R0.7 C[C@H](NCC(O)=O)C(O)=O AK146172 [0,1,1,0,0,0|2,0,0]=4 189 B9R0.7 NC(CCC(O)=O)C(O)=O AK-44032 [0,1,1,0,0,0|0,0,0]=2 190 B9R0.7 N[C@@H](CCC(N)=O)C(O)=O AK-81265 [0,1,1,0,0,0|0,0,0]=2 191 B9R0.7 N[C@H](CCC(N)=O)C(O)=O AK-44181 [0,1,1,0,0,0|0,0,0]=2 192 B9R0.7 O=C(O)[C@@H](N)CCC(O)=O AK-44364 [0,1,1,0,0,0|0,0,0]=2 193 B9R0.7 O=C(O)[C@@H](N)CCS(C)=O AK-78295 [0,1,1,0,0,0|1,0,0]=3 194 B9R0.7 O=C(O)[C@@H](N)COC(C)=O AK124368 [0,1,1,0,0,0|1,0,0]=3 195 B9R0.7 O=C(O)[C@H](N)CCC(O)=O AK-47369 [0,1,1,0,0,0|0,0,0]=2 196 B9R0.7 O=C([O-])[C@H](O)CCC([O-])=O AK-81818 [0,1,1,0,0,0|1,0,1]=4 197 B9R0.7 OC(=O)CCC(=O)C(O)=O AK-41634 [0,1,1,0,0,0|1,0,1]=4 198 B9R0.7 [C@H](N)(CCC(C)C)C(O)=O AK-34655 [0,1,1,0,0,0|1,0,1]=4 199 B9R0.8 N[C@@H](CCSC)C(OC)=O AK-46079 [0,1,1,0,0,0|2,0,0]=4 200 B9R0.8 O=C(OC)[C@@H](N)CCCN AK-41688 [0,1,1,0,0,0|1,0,1]=4 201 B9R0.47 C(CC(N)C(O)=O)CCN AK-73020 [0,1,1,0,0,0|1,0,1]=4 202 B9R0.47 CCCCCC(N)C(O)=O AK-87757 [0,1,1,0,0,0|1,0,1]=4 203 B9R0.47 CCCCC[C@@H](N)C(O)=O AK106125 [0,1,1,0,0,0|1,0,1]=4 204 B9R0.47 CCCCC[C@H](N)C(O)=O AK106126 [0,1,1,0,0,0|1,0,1]=4 205 B9R0.47 NC(CCCCN)C(O)=O AK-81251 [0,1,1,0,0,0|1,0,1]=4 206 B9R0.47 N[C@H](CCCCN)C(O)=O AK-23885 [0,1,1,0,0,0|1,0,1]=4 207 B9R0.47 O=C(O)[C@@H](N)CCCCN AK-46553 [0,1,1,0,0,0|1,0,1]=4 208 B9R0.47 O=C(O)[C@@H](N)CCCCN AK101731 [0,1,1,0,0,0|1,0,1]=4 209 B9R0.47 O=C(O)[C@@H](N)CSCC=C AK106112 [0,1,1,0,0,0|1,0,0]=3 210 B9R0.47 O=C(O)[C@H](N)CSCC=C AK106122 [0,1,1,0,0,0|1,0,0]=3 211 B9R0.23 O=C(O)CC(N)C(OC)=O AK162672 [0,1,1,0,0,0|2,0,0]=4 212 B9R0.23 O=C(O)C[C@H](N)C(OC)=O AK-41500 [0,1,1,0,0,0|2,0,0]=4 213 B9R0.24 COC(=O)CCC(=O)CN AK-79197 [0,1,1,0,0,0|2,0,0]=4 214 B9R0.24 O=C(OC)CNC(CN)=O AK129308 [0,1,1,0,0,0|1,0,0]=3 215 B9R0.48 CC(CCC(OCC)=O)=O AK109266 [0,1,1,0,0,0|2,0,0]=4 216 B9R0.48 CCOC(=O)/C=C/C(O)=O AK-48066 [0,1,1,0,0,0|1,0,1]=4 217 B9R0.48 O=C(O)CCC(OCC)=O AK130461 [0,1,1,0,0,0|1,0,0]=3 218 B9R0.39 CCC(NC(C)=O)C(O)=O AK170144 [0,1,1,0,0,0|0,0,0]=2 219 B9R0.39 CC[C@@H](NC(C)=O)C(O)=O AK-87748 [0,1,1,0,0,0|0,0,0]=2 220 B9R0.39 N([C@H](CC(=O)O)C(=O)O)C AK-44365 [0,1,1,0,0,0|2,0,0]=4 221 B9R0.39 O=C(O)CC(C(O)=O)NC AK-47942 [0,1,1,0,0,0|2,0,0]=4 222 B9R0.39 SC[C@@H](C(O)=O)NC(C)=O AK-46577 [0,1,1,0,0,0|1,0,0]=3 223 B9R0.11 C(C(C(O)=O)(C)C)C(O)=O AK-47302 [0,1,1,0,0,0|2,0,0]=4 224 B9R0.11 CC(OC(C)(C)C(Cl)=O)=O AK109322 [0,1,1,0,0,0|2,0,0]=4 225 B9R0.1 C=C(C)CCCC(OC)=O AK550726 [0,1,1,0,0,0|2,0,0]=4 226 B9R0.1 COC(=O)CCCC(Cl)=O AK-78695 [0,1,1,0,0,0|1,0,0]=3 227 B9R0.1 COC(=O)CCCC(O)=O AK-76606 [0,1,1,0,0,0|1,0,0]=3 228 B9R0.53 CN(CC(O)=O)CC(O)=O AK-84522 [0,1,1,0,0,0|2,0,0]=4 229 B9R0.53 O=C(CC(O)=O)CC(O)=O AK-48328 [0,1,1,0,0,0|1,0,1]=4 230 B9R0.53 O=C(O)CC(N)CC(O)=O AK-81843 [0,1,1,0,0,0|1,0,0]=3 231 B9R1.22 O=C1O[C@H](CO)[C@@H](O)C1 AK-98144 [1,1,0,0,0,0|1,0,1]=4 232 B9R1.11 COC(=O)[C@H]1CCCN1 AK-81261 [1,1,0,0,0,0|0,0,1]=3 233 B9R1.11 O=C(C1CNCC1)OC AK-72873 [1,1,0,0,0,0|2,0,0]=4 234 B9R1.11 O=C(C1COCC1)OC AK137950 [1,1,0,0,0,0|2,0,0]=4 235 B9R1.11 O=C(C1NCCC1)OC AK-81380 [1,1,0,0,0,0|0,0,1]=3 236 B9R1.11 O=C(OC)[C@H]1NCCC1 AK-46611 [1,1,0,0,0,0|0,0,1]=3 237 B9R1.11 O=C([C@@H]1CNCC1)OC AK-65093 [1,1,0,0,0,0|2,0,0]=4 238 B9R1.11 O=C([C@H]1CNCC1)OC AK-77335 [1,1,0,0,0,0|2,0,0]=4 239 B9R1.41 CN1CCC[C@H]1C(=O)O AK-46644 [1,1,0,0,0,0|0,0,1]=3 240 B9R1.41 O=C(C1N(C)CCC1)O AK125185 [1,1,0,0,0,0|0,0,1]=3 241 B9R1.41 O=C(C1N(C)CCC1)O AK543096 [1,1,0,0,0,0|0,0,1]=3 242 B9R1.41 O=C([C@@H]1N(C)CCC1)O AK165548 [1,1,0,0,0,0|0,0,1]=3 243 B9R1.41 O=C([C@@H]1[C@@H](N)CCC1)O AK129335 [1,1,0,0,0,0|1,0,1]=4 244 B9R1.41 O=C([C@H]1N(C)CCC1)O AK-50484 [1,1,0,0,0,0|0,0,1]=3 245 B9R1.41 O=C([C@H]1NCC[C@H]1O)O AK135074 [1,1,0,0,0,0|0,0,1]=3 246 B9R1.163 O=C(C1(CCCC1)N)O AK-29341 [1,1,0,0,0,0|1,0,1]=4 247 B9R1.163 O=C(C1(F)CCCC1)O AK319573 [1,1,0,0,0,0|1,0,1]=4 248 B9R1.163 O=C([C@@]1(C)NCCC1)O AK164729 [1,1,0,0,0,0|0,0,1]=3 249 B9R1.163 O=C([C@]1(C)NCCC1)O AK116999 [1,1,0,0,0,0|0,0,1]=3 250 B9R1.163 OC(=O)C1(O)CCCC1 AK-60583 [1,1,0,0,0,0|1,0,1]=4 251 B9R1.82 COC(=O)C1CC(=C)C1 AK-64988 [0,1,0,0,1,0|2,0,0]=4 252 B9R1.82 O=C(C1CC(C1)=O)OC AK-77056 [0,1,0,0,1,0|1,0,0]=3 253 B9R1.164 O=C(C1CS(C1)(=O)=O)O AK144132 [0,1,0,0,1,0|2,0,0]=4 254 B11R1.22 O=C(C1CCC(CC1)=O)OC AK-82287 [0,1,0,0,0,1|1,0,0]=3 255 B11R1.22 O=C(C1CNC(C)CC1)OC AK103663 [0,1,0,0,0,1|1,0,1]=4 256 B11R1.22 O=C([C@@H]1CNC(CN1)=O)OC AK110580 [0,1,0,0,0,1|1,0,0]=3 257 B11R1.220 O=C(C1(C)CCC(CC1)=O)O AK121875 [0,1,0,0,0,1|1,0,0]=3 258 B11R1.727 O=C(C1CCS(CC1)(=O)=O)O AK-88449 [0,1,0,0,0,1|2,0,0]=4 259 B11R1.23 COC(=O)C1CCCC(=O)C1 AK-57628 [0,1,0,0,0,1|1,0,0]=3 260 B11R1.23 O=C(C1CC(NCC1)=O)OC AK-51686 [0,1,0,0,0,1|1,0,0]=3 261 B11R1.23 O=C1C=C(C(OC)=O)CCC1 AK164521 [0,1,0,0,0,1|1,0,1]=4 262 B11R1.15 O=C(C1CC(CC1)=O)OCC AK-86296 [0,2,0,0,0,0|1,0,0]=3 263 B11R1.15 O=C(C1CC(NC1)=O)OCC AK-35807 [0,2,0,0,0,0|2,0,0]=4 264 B11R1.15 O=C(N1CC(CC1)=O)OCC AK-44543 [0,2,0,0,0,0|2,0,0]=4 265 B11R1.15 O=C([C@@H]1CCC(N1)=O)OCC AK-44074 [0,2,0,0,0,0|0,0,0]=2 266 B11R1.15 O=C1CC[C@H](C(OCC)=O)N1 AK-50038 [0,2,0,0,0,0|0,0,0]=2 267 B9R1.6 N1CCCC[C@H]1C(=O)O AK-51322 [0,0,1,1,0,0|1,0,1]=4 268 B9R1.6 O=C(C1NCCCC1)O AK-35539 [0,0,1,1,0,0|1,0,1]=4 269 B9R1.6 O=C(C1NCCCC1)O AK126108 [0,0,1,1,0,0|1,0,1]=4 270 B9R1.6 O=C([C@@H]1CC=CCC1)O AK130960 [0,0,1,1,0,0|2,0,0]=4 271 B9R1.6 O=C([C@@H]1NCCCC1)O AK-44408 [0,0,1,1,0,0|1,0,1]=4 272 B9R1.6 O=C([C@H]1CC=CCC1)O AK-77496 [0,0,1,1,0,0|2,0,0]=4 273 B9R1.6 O=C([C@H]1NCCCC1)O AK-44409 [0,0,1,1,0,0|1,0,1]=4 274 B9R1.6 OC(=O)C1CCC=CC1 AK-33140 [0,0,1,1,0,0|2,0,0]=4 275 B9R1.69 C1C(N)C(=O)NC(=O)C1 AK-46561 [0,0,1,1,0,0|1,0,0]=3 276 B9R1.69 CC1CCC(=O)NC1=O AK-80663 [0,0,1,1,0,0|2,0,0]=4 277 B9R1.110 NC(C1CCC1)C(O)=O AK-88091 [0,0,1,1,0,0|1,0,1]=4 278 B9R1.112 O=C(O)[C@@H](N)CC1CC1 AK-46409 [0,0,1,1,0,0|1,0,1]=4 279 B9R1.112 O=C(O)[C@H](N)CC1CC1 AK-44500 [0,0,1,1,0,0|1,0,1]=4 280 B9R1.10 O=C1NCC(C)(O)CC1 AK151491 [0,0,1,1,0,0|1,0,1]=4 281 B9R1.53 CC(OC1NC(C1)=O)=O AK-34520 [0,0,1,1,0,0|2,0,0]=4 282 B9R2.39 C12C=CC(C(N1)=O)C2 AK-29304 [1,0,0,1,0,0|1,0,0]=3 283 B9R2.39 [C@@H]12C[C@@H](NC1=O)C=C2 AK-26899 [1,0,0,1,0,0|1,0,0]=3 284 B11R2.139 O=C1CC2CC(CC2C1)=O AK198683 [0,0,0,1,0,1|2,0,0]=4 285 B11R2.139 O=C1C[C@H]2CC(C[C@H]2C1)=O AK173586 [0,0,0,1,0,1|2,0,0]=4 286 B11R2.139 O=C1NC2NC(=O)NC2N1 AK110738 [0,0,0,1,0,1|2,0,0]=4 287 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [0,0,1,0,1,0|1,0,1]=4 288 B7R0.16 C[C@H](N(C)C)C(O)=O AK130686 [0,0,1,0,1,0|2,0,0]=4 289 B7R0.16 NC(C(O)=O)C(O)=O AK-49231 [0,0,1,0,1,0|2,0,0]=4 290 B7R1.18 C(=O)(C1OCC1)O AK-38212 [1,0,0,0,1,0|1,0,0]=3 291 B7R1.18 N1CC[C@@H]1C(=O)O AK-23961 [1,0,0,0,1,0|0,0,0]=2 292 B7R1.18 O=C(C1CCC1)N AK117552 [1,0,0,0,1,0|1,0,1]=4 293 B7R1.18 O=C(C1CNC1)O AK-21934 [1,0,0,0,1,0|1,0,1]=4 294 B7R1.18 O=C([C@@H]1NCC1)O AK118698 [1,0,0,0,1,0|0,0,0]=2 295 B7R1.18 OC(=O)C1CCN1 AK-27256 [1,0,0,0,1,0|0,0,0]=2 296 B7R1.12 O=C(C1C(F)C1)O AK-73995 [0,0,0,0,2,0|1,0,1]=4 297 B7R1.12 O=C([C@H]1[C@@H](F)C1)O AK161119 [0,0,0,0,2,0|1,0,1]=4 298 B7R1.12 O=C([C@H]1[C@H](F)C1)O AK161248 [0,0,0,0,2,0|1,0,1]=4 299 B9R0.4 O=C(O)C[C@@H](N)CCSC AK486956 [0,0,1,0,0,1|2,0,0]=4 300 B9R0.55 CC(=O)CCCCC(O)=O AK-48369 [0,0,1,0,0,1|1,0,0]=3 301 B9R1.2 O=C1NC(CO)COC1 AK130955 [1,0,0,0,0,1|0,0,1]=3 302 B9R1.2 O=C1NCCC(CO)C1 AK170344 [1,0,0,0,0,1|1,0,1]=4 303 B9R1.13 O1CCC(C1)CC(=O)O AK-37736 [1,0,0,0,0,1|2,0,0]=4 304 B9R1.13 O=C(O)CC1CCCC1 AK-44360 [1,0,0,0,0,1|1,0,1]=4 305 B9R1.13 O=C(O)C[C@@H]1NCCC1 AK-80502 [1,0,0,0,0,1|0,0,1]=3 306 B9R1.13 O=C(O)C[C@H]1NCCC1 AK-80500 [1,0,0,0,0,1|0,0,1]=3 307 B9R1.13 [C@@H]1(CC(O)=O)CCCN1 AK-68480 [1,0,0,0,0,1|0,0,1]=3 308 B11R1.20 CC(OC1CCC(CC1)=O)=O AK112287 [0,0,0,0,0,2|2,0,0]=4 309 B11R1.20 O=C1CCC(CC1)NC(C)=O AK-23921 [0,0,0,0,0,2|2,0,0]=4