0 B7R0.5 C#CCC(N)C(O)=O AK323755 [0,0,0,0,0,0|1,0,2]=3 1 B7R0.5 C#CC[C@@H](N)C(O)=O AK107685 [0,0,0,0,0,0|1,0,2]=3 2 B7R0.5 C#CC[C@@H](N)C(O)=O AK158803 [0,0,0,0,0,0|1,0,2]=3 3 B7R0.5 C#CC[C@H](N)C(O)=O AK-93444 [0,0,0,0,0,0|1,0,2]=3 4 B7R0.5 C#CC[C@H](N)C(O)=O AK110719 [0,0,0,0,0,0|1,0,2]=3 5 B7R0.5 C=CC[C@@H](N)C(O)=O AK-26105 [0,0,0,0,0,0|1,0,2]=3 6 B7R0.5 C=CC[C@@H](N)C(O)=O AK-70926 [0,0,0,0,0,0|1,0,2]=3 7 B7R0.5 C=CC[C@H](N)C(O)=O AK-49452 [0,0,0,0,0,0|1,0,2]=3 8 B7R0.5 CCC[C@H](N)C(O)=O AK-44188 [0,0,0,0,0,0|1,0,0]=1 9 B7R0.5 CCC[C@H](O)C(O)=O AK129361 [0,0,0,0,0,0|1,0,0]=1 10 B7R0.5 CCOC(=O)C(N)=O AK-45440 [0,0,0,0,0,0|3,0,1]=4 11 B7R0.5 COCC(N)C(O)=O AK-87739 [0,0,0,0,0,0|2,0,0]=2 12 B7R0.5 NC(CCO)C(O)=O AK-41514 [0,0,0,0,0,0|2,0,0]=2 13 B7R0.5 N[C@H](C(=O)O)COC AK-51321 [0,0,0,0,0,0|2,0,0]=2 14 B7R0.5 O=C(O)C(N)CCN AK-44002 [0,0,0,0,0,0|2,0,0]=2 15 B7R0.5 O=C(O)C(O)CCN AK-75839 [0,0,0,0,0,0|2,0,0]=2 16 B7R0.5 O=C(O)[C@@H](N)CCN AK-30471 [0,0,0,0,0,0|2,0,0]=2 17 B7R0.5 O=C(O)[C@@H](N)COC AK111305 [0,0,0,0,0,0|2,0,0]=2 18 B7R0.5 O=C(O)[C@@H](O)CCN AK-25383 [0,0,0,0,0,0|2,0,0]=2 19 B7R0.5 O=C(O)[C@H](N)CCO AK-27028 [0,0,0,0,0,0|2,0,0]=2 20 B7R0.5 O=C(O)[C@H](N)COC AK-26369 [0,0,0,0,0,0|2,0,0]=2 21 B7R0.5 O=C(O)[C@H](N)COC AK-77409 [0,0,0,0,0,0|2,0,0]=2 22 B7R0.5 [C@@H](C(=O)O)(CCO)N AK-23908 [0,0,0,0,0,0|2,0,0]=2 23 B7R0.5 [C@H](C(=O)O)(CCC)N AK-41024 [0,0,0,0,0,0|1,0,0]=1 24 B7R0.5 [C@H](N)(CSC)C(O)=O AK-44172 [0,0,0,0,0,0|2,0,0]=2 25 B6R0.1 CCC[C@H](N)CO AK-81386 [1,0,0,0,0,0|1,0,1]=3 26 B6R0.1 OCC(O)CNC AK-68394 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.3 C(=O)([C@H](N)CS)O AK-51501 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.3 C(C(C(O)=O)N)O AK-46543 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.3 C(C(N)C(O)=O)C AK-46591 [1,0,0,0,0,0|1,0,0]=2 30 B6R0.3 C(S)C(N)C(O)=O AK-73021 [1,0,0,0,0,0|2,0,0]=3 31 B6R0.3 CC(C#N)C(O)=O AK544214 [1,0,0,0,0,0|1,0,1]=3 32 B6R0.3 CC(N(CC)C)=O AK149250 [1,0,0,0,0,0|2,0,0]=3 33 B6R0.3 CCC(=O)C(O)=O AK-48379 [1,0,0,0,0,0|1,0,1]=3 34 B6R0.3 CC[C@@H](C)C(O)=O AK-77439 [1,0,0,0,0,0|0,0,0]=1 35 B6R0.3 CC[C@@H](N)C(O)=O AK-41592 [1,0,0,0,0,0|1,0,0]=2 36 B6R0.3 CC[C@H](N)C(N)=O AK-49090 [1,0,0,0,0,0|2,0,0]=3 37 B6R0.3 CC[C@H](N)C(O)=O AK-46752 [1,0,0,0,0,0|1,0,0]=2 38 B6R0.3 CC[C@H](O)C(O)=O AK-34732 [1,0,0,0,0,0|1,0,0]=2 39 B6R0.3 COC(C)C(O)=O AK-49797 [1,0,0,0,0,0|1,0,0]=2 40 B6R0.3 C[C@@H](NC)C(O)=O AK-81255 [1,0,0,0,0,0|1,0,0]=2 41 B6R0.3 C[C@H](NC)C(O)=O AK134597 [1,0,0,0,0,0|1,0,0]=2 42 B6R0.3 C[C@H](OC)C(O)=O AK167072 [1,0,0,0,0,0|1,0,0]=2 43 B6R0.3 C\C=C(O)\C(O)=O AK149482 [1,0,0,0,0,0|1,0,2]=4 44 B6R0.3 NC(CO)C(O)=O AK-41368 [1,0,0,0,0,0|2,0,0]=3 45 B6R0.3 N[C@@H](CO)C(N)=O AK-81285 [1,0,0,0,0,0|3,0,0]=4 46 B6R0.3 N[C@@H](CS)C(O)=O AK-48312 [1,0,0,0,0,0|2,0,0]=3 47 B6R0.3 N[C@@H](CS)C(O)=O AK-49861 [1,0,0,0,0,0|2,0,0]=3 48 B6R0.3 N[C@H](CN)C(O)=O AK-31407 [1,0,0,0,0,0|2,0,0]=3 49 B6R0.3 O=C(O)C(C)CBr AK116257 [1,0,0,0,0,0|1,0,0]=2 50 B6R0.3 O=C(O)C(N)CN AK-44800 [1,0,0,0,0,0|2,0,0]=3 51 B6R0.3 O=C(O)C(O)CO AK114312 [1,0,0,0,0,0|2,0,0]=3 52 B6R0.3 O=C(O)[C@@H](N)CN AK-25439 [1,0,0,0,0,0|2,0,0]=3 53 B6R0.3 O=C(O)[C@@H](N)CO AK-73019 [1,0,0,0,0,0|2,0,0]=3 54 B6R0.3 O=C(O)[C@@H](N)CS AK-61915 [1,0,0,0,0,0|2,0,0]=3 55 B6R0.3 O=C(O)[C@@H](O)CN AK-75855 [1,0,0,0,0,0|2,0,0]=3 56 B6R0.3 O=C(O)[C@H](N)CCl AK-90315 [1,0,0,0,0,0|2,0,0]=3 57 B6R0.3 O=C(O)[C@H](N)CCl AK122809 [1,0,0,0,0,0|2,0,0]=3 58 B6R0.3 O=C(O)[C@H](N)CS AK175126 [1,0,0,0,0,0|2,0,0]=3 59 B6R0.4 CC(CCCCl)=O AK-48368 [1,0,0,0,0,0|2,0,0]=3 60 B6R0.4 CC(OCCBr)=O AK165045 [1,0,0,0,0,0|3,0,0]=4 61 B6R0.4 CCCCB(O)O AK-44016 [1,0,0,0,0,0|1,0,1]=3 62 B6R0.4 CCCCC([O-])=O AK163205 [1,0,0,0,0,0|0,0,1]=2 63 B6R0.4 NC(OCCC)=O AK116320 [1,0,0,0,0,0|2,0,0]=3 64 B6R0.4 O=C(N)NCCO AK121931 [1,0,0,0,0,0|3,0,0]=4 65 B6R0.4 O=C(O)CCC#N AK-47909 [1,0,0,0,0,0|1,0,1]=3 66 B6R0.4 O=C(O)CCCCl AK113749 [1,0,0,0,0,0|1,0,0]=2 67 B6R0.4 O=C(O)CCCN AK-43987 [1,0,0,0,0,0|1,0,0]=2 68 B6R0.4 O=C(O)CCNC AK155866 [1,0,0,0,0,0|1,0,0]=2 69 B6R0.4 O=C(O)CCOC AK-88477 [1,0,0,0,0,0|1,0,0]=2 70 B6R0.4 OC(=O)CCC#C AK-32594 [1,0,0,0,0,0|0,0,2]=3 71 B6R0.4 OCNCC(=O)[O-] AK-79027 [1,0,0,0,0,0|2,0,1]=4 72 B8R0.2 C([C@@H]([C@H](C(=O)[O-])O)O)O AK-74155 [0,1,0,0,0,0|2,0,1]=4 73 B8R0.2 CC[C@H](C)[C@@H](N)C(O)=O AK-72869 [0,1,0,0,0,0|1,0,0]=2 74 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O AK-41239 [0,1,0,0,0,0|2,0,0]=3 75 B8R0.2 N[C@@H]([C@@H](C)CC)C(O)=O AK-50075 [0,1,0,0,0,0|1,0,0]=2 76 B8R0.2 N[C@@H]([C@H](OC)C)C(O)=O AK-41699 [0,1,0,0,0,0|2,0,0]=3 77 B8R0.3 C=CCC(N)C(OC)=O AK164017 [0,1,0,0,0,0|1,0,2]=4 78 B8R0.3 O=C(OC)[C@H](N)COC AK174036 [0,1,0,0,0,0|2,0,0]=3 79 B8R0.8 CC#CC[C@H](N)C(O)=O AK130681 [0,1,0,0,0,0|1,0,1]=3 80 B8R0.8 CCCC[C@@H](N)C(O)=O AK-76426 [0,1,0,0,0,0|1,0,0]=2 81 B8R0.8 CCCC[C@H](N)C(N)=O AK170163 [0,1,0,0,0,0|2,0,0]=3 82 B8R0.8 NC(CCSC)C(O)=O AK-81252 [0,1,0,0,0,0|1,0,0]=2 83 B8R0.8 N[C@@H](CCCC)C(O)=O AK-49687 [0,1,0,0,0,0|1,0,0]=2 84 B8R0.8 N[C@@H](CCCN)C(O)=O AK-46743 [0,1,0,0,0,0|1,0,0]=2 85 B8R0.8 O=C(O)[C@@H](N)CCCN AK-44096 [0,1,0,0,0,0|1,0,0]=2 86 B8R0.8 O=C(O)[C@@H](N)CCSC AK-73057 [0,1,0,0,0,0|1,0,0]=2 87 B8R0.8 O=C(O)[C@@H](N)CC[Se]C AK-81303 [0,1,0,0,0,0|1,0,0]=2 88 B8R0.8 O=C([O-])C(O)CCSC AK109150 [0,1,0,0,0,0|1,0,1]=3 89 B8R0.12 C=CCC(C)(C)C(O)=O AK-33579 [0,1,0,0,0,0|0,0,2]=3 90 B8R0.12 C=CCC(F)(F)C(O)=O AK115901 [0,1,0,0,0,0|1,0,2]=4 91 B8R0.23 C(=O)([C@@H](NC(=O)C)C)O AK-44154 [0,1,0,0,0,0|1,0,1]=3 92 B8R0.23 C(C(C(O)=O)N)C(C)C AK-47516 [0,1,0,0,0,0|1,0,0]=2 93 B8R0.23 CC(C)C[C@@H](O)C(O)=O AK-90931 [0,1,0,0,0,0|1,0,0]=2 94 B8R0.23 CC(C)C[C@H](Br)C(O)=O AK549141 [0,1,0,0,0,0|1,0,0]=2 95 B8R0.23 CC(C)C[C@H](N)C(O)=O AK-81271 [0,1,0,0,0,0|1,0,0]=2 96 B8R0.23 CC(C)C[C@H](O)C(O)=O AK-58745 [0,1,0,0,0,0|1,0,0]=2 97 B8R0.23 C[C@@H](NC(C)=O)C(O)=O AK-80484 [0,1,0,0,0,0|1,0,1]=3 98 B8R0.23 NC(CC(N)=O)C(O)=O AK-44638 [0,1,0,0,0,0|2,0,1]=4 99 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK-81270 [0,1,0,0,0,0|2,0,0]=3 100 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK325911 [0,1,0,0,0,0|2,0,0]=3 101 B8R0.23 N[C@@H](CC(O)=O)C(O)=O AK-81235 [0,1,0,0,0,0|2,0,1]=4 102 B8R0.23 N[C@H](CC(C)C)C(O)=O AK-49689 [0,1,0,0,0,0|1,0,0]=2 103 B8R0.23 N[C@H](CC(N)=O)C(=O)O AK-54079 [0,1,0,0,0,0|2,0,1]=4 104 B8R0.23 N[C@H](CC(O)=O)C(O)=O AK-47468 [0,1,0,0,0,0|2,0,1]=4 105 B8R0.23 O=C(O)C(C)CC(O)=O AK114636 [0,1,0,0,0,0|1,0,1]=3 106 B8R0.23 O=C(O)[C@@H](N)CC(N)=O AK143332 [0,1,0,0,0,0|2,0,1]=4 107 B8R0.23 O=C(O)[C@@H](O)CC(O)=O AK-77850 [0,1,0,0,0,0|2,0,1]=4 108 B8R0.23 O=C(O)[C@H](O)CC(O)=O AK-88657 [0,1,0,0,0,0|2,0,1]=4 109 B8R1.5 C1CC[C@@H]([C@H](C1)N)O AK-40745 [0,0,0,1,0,0|2,0,1]=4 110 B8R1.5 CC1=NCCCN1C AK-78909 [0,0,0,1,0,0|3,0,0]=4 111 B8R1.5 CC1CNCCC1O AK-34735 [0,0,0,1,0,0|2,0,1]=4 112 B8R1.5 CC1CNCCC1O AK-77366 [0,0,0,1,0,0|2,0,1]=4 113 B8R1.5 FC1CCCCC1=O AK-79364 [0,0,0,1,0,0|2,0,0]=3 114 B8R1.5 NC1CCCCC1=O AK110393 [0,0,0,1,0,0|2,0,0]=3 115 B8R1.5 NC1CCCNC1=O AK-32522 [0,0,0,1,0,0|2,0,0]=3 116 B8R1.5 N[C@@H]1CCCC[C@@H]1O AK-33975 [0,0,0,1,0,0|2,0,1]=4 117 B8R1.5 N[C@@H]1[C@H](C)CCCC1 AK167720 [0,0,0,1,0,0|2,0,1]=4 118 B8R1.5 N[C@H]1CCCC[C@H]1O AK-33886 [0,0,0,1,0,0|2,0,1]=4 119 B8R1.5 N[C@H]1CCCC[C@H]1O AK109572 [0,0,0,1,0,0|2,0,1]=4 120 B8R1.5 O=C1C(C)CNCC1 AK-35717 [0,0,0,1,0,0|2,0,0]=3 121 B8R1.5 O=C1C(C)CNCC1 AK-44679 [0,0,0,1,0,0|2,0,0]=3 122 B8R1.5 O=C1C(CCCC1)=O AK-46655 [0,0,0,1,0,0|2,0,1]=4 123 B8R1.5 O=C1N(C)CCNC1 AK-38983 [0,0,0,1,0,0|3,0,0]=4 124 B8R1.5 O=C1N(N)CCCC1 AK132922 [0,0,0,1,0,0|3,0,0]=4 125 B8R1.5 O=C1NCCCC1N AK-58866 [0,0,0,1,0,0|2,0,0]=3 126 B8R1.5 O=C1NCCCC1O AK-25552 [0,0,0,1,0,0|2,0,0]=3 127 B8R1.5 O=C1NCCC[C@@H]1N AK-34760 [0,0,0,1,0,0|2,0,0]=3 128 B8R1.5 O=C1NCCN[C@@H]1C AK102951 [0,0,0,1,0,0|2,0,0]=3 129 B8R1.5 OC1C(N)CCCC1 AK116055 [0,0,0,1,0,0|2,0,1]=4 130 B8R1.5 O[C@@H]1[C@@H](N)CCCC1 AK-36258 [0,0,0,1,0,0|2,0,1]=4 131 B8R1.5 O[C@H]1[C@H](N)CCCC1 AK-36901 [0,0,0,1,0,0|2,0,1]=4 132 B8R1.5 O[C@H]1[C@H](N)CCCC1 AK-77710 [0,0,0,1,0,0|2,0,1]=4 133 B8R1.5 O[C@H]1[C@H](O)CCCC1 AK114228 [0,0,0,1,0,0|2,0,1]=4 134 B8R1.7 CC(C1SCCN1)=O AK163728 [0,0,0,1,0,0|3,0,0]=4 135 B8R1.7 C[C@@H](N)C1CCCC1 AK332865 [0,0,0,1,0,0|2,0,1]=4 136 B8R1.7 O1CCC[C@@H]1C(=O)O AK-50525 [0,0,0,1,0,0|1,0,0]=2 137 B8R1.7 O1CCC[C@H]1C(=O)O AK-36642 [0,0,0,1,0,0|1,0,0]=2 138 B8R1.7 O=C(C1=CCCC1)O AK-33463 [0,0,0,1,0,0|0,0,2]=3 139 B8R1.7 O=C(C1CC=CC1)O AK-36334 [0,0,0,1,0,0|0,0,2]=3 140 B8R1.7 O=C(C1CCCC1)O AK-39169 [0,0,0,1,0,0|0,0,0]=1 141 B8R1.7 O=C(C1COCC1)O AK-44786 [0,0,0,1,0,0|1,0,0]=2 142 B8R1.7 O=C(C1NCCC1)N AK-65799 [0,0,0,1,0,0|2,0,0]=3 143 B8R1.7 O=C(C1NCOC1)O AK118758 [0,0,0,1,0,0|2,0,0]=3 144 B8R1.7 O=C(C1SCCN1)O AK-50392 [0,0,0,1,0,0|2,0,0]=3 145 B8R1.7 O=C(N)[C@H]1NCCC1 AK-46342 [0,0,0,1,0,0|2,0,0]=3 146 B8R1.7 O=C(O)[C@@H]1NCCC1 AK-46775 [0,0,0,1,0,0|1,0,0]=2 147 B8R1.7 O=C(O)[C@H]1NCCC1 AK-44539 [0,0,0,1,0,0|1,0,0]=2 148 B8R1.7 O=C([C@H]1COCC1)O AK-30108 [0,0,0,1,0,0|1,0,0]=2 149 B8R1.7 O=C([C@H]1NCC=C1)O AK-77612 [0,0,0,1,0,0|1,0,2]=4 150 B8R1.7 O=C([C@H]1NCSC1)O AK-77692 [0,0,0,1,0,0|2,0,0]=3 151 B8R1.7 O=[C@@]([C@@H]1CNCC1)O AK-74153 [0,0,0,1,0,0|1,0,0]=2 152 B8R1.7 OB(C1CCCC1)O AK-61891 [0,0,0,1,0,0|1,0,1]=3 153 B8R1.7 OC(=O)C1CCCN1 AK-54077 [0,0,0,1,0,0|1,0,0]=2 154 B8R1.7 OC(=O)C1CCCO1 AK-60899 [0,0,0,1,0,0|1,0,0]=2 155 B8R1.7 OC(=O)[C@@H]1CCNC1 AK-29667 [0,0,0,1,0,0|1,0,0]=2 156 B8R1.7 OC(=O)[C@H]1CCNC1 AK-73148 [0,0,0,1,0,0|1,0,0]=2 157 B8R1.7 OC(=O)[C@H]1CSCN1 AK-78160 [0,0,0,1,0,0|2,0,0]=3 158 B8R1.7 [C@@H]1(NCC=C1)C(O)=O AK-45899 [0,0,0,1,0,0|1,0,2]=4 159 B8R1.18 O=C1C(C)CC(O1)=O AK113612 [0,0,0,1,0,0|1,0,1]=3 160 B8R1.18 O=C1N[C@@H](C)C(O1)=O AK109319 [0,0,0,1,0,0|2,0,1]=4 161 B8R1.23 CC(N1CC(O)C1)=O AK-40495 [0,0,0,1,0,0|3,0,0]=4 162 B8R1.23 O=C(C1CC(N1)=O)O AK-40842 [0,0,0,1,0,0|2,0,1]=4 163 B8R1.23 O=C(C1CC(O)C1)O AK-51692 [0,0,0,1,0,0|1,0,0]=2 164 B8R1.23 O=C(C1CN(C)C1)O AK-67585 [0,0,0,1,0,0|1,0,0]=2 165 B8R1.23 O=C([C@H]1C[C@@H](N)C1)O AK-29496 [0,0,0,1,0,0|1,0,0]=2 166 B8R1.23 O=C([C@H]1C[C@@H](O)C1)O AK-67699 [0,0,0,1,0,0|1,0,0]=2 167 B8R1.23 O=C([C@H]1C[C@H](O)C1)O AK129703 [0,0,0,1,0,0|1,0,0]=2 168 B8R1.23 O=C1CC(C1)C(=O)O AK-25641 [0,0,0,1,0,0|1,0,1]=3 169 B8R1.54 O=C(O)[C@@H](N)C1CC1 AK-44348 [0,0,0,1,0,0|1,0,0]=2 170 B8R1.54 OC(=O)C(=O)C1CC1 AK110685 [0,0,0,1,0,0|1,0,1]=3 171 B8R1.78 CC(C1(C)COC1)=O AK136600 [0,0,0,1,0,0|2,0,0]=3 172 B8R1.78 NC1(CCC1)C(=O)O AK-40099 [0,0,0,1,0,0|1,0,0]=2 173 B8R1.78 O=C(C1(C)CCC1)O AK-78655 [0,0,0,1,0,0|0,0,0]=1 174 B8R1.78 O=C(C1(C)COC1)O AK-57023 [0,0,0,1,0,0|1,0,0]=2 175 B8R0.5 C=CC[C@@H](N)CC(O)=O AK111359 [0,0,0,0,0,1|1,0,2]=4 176 B8R0.5 CCC[C@H](N)CC(O)=O AK131282 [0,0,0,0,0,1|1,0,0]=2 177 B5R0.1 C#CCC(O)=O AK106962 [2,0,0,0,0,0|0,0,2]=4 178 B5R0.1 C(C(=O)O)NC AK-47434 [2,0,0,0,0,0|1,0,0]=3 179 B5R0.1 CC#CC(O)=O AK-49957 [2,0,0,0,0,0|0,0,2]=4 180 B5R0.1 CC(N)CCO AK-81869 [2,0,0,0,0,0|2,0,0]=4 181 B5R0.1 CCCB(O)O AK-47948 [2,0,0,0,0,0|1,0,1]=4 182 B5R0.1 CNCC(N)=O AK-90265 [2,0,0,0,0,0|2,0,0]=4 183 B5R0.1 C[C@@H](N)CCC AK608015 [2,0,0,0,0,0|1,0,0]=3 184 B5R0.1 C[C@@H](N)CCO AK-41725 [2,0,0,0,0,0|2,0,0]=4 185 B5R0.1 C[C@@H](N)COC AK-72611 [2,0,0,0,0,0|2,0,0]=4 186 B5R0.1 C[C@@H](O)CCO AK-86774 [2,0,0,0,0,0|1,0,0]=3 187 B5R0.1 C[C@H](N)CCC AK171191 [2,0,0,0,0,0|1,0,0]=3 188 B5R0.1 C[C@H](N)CCO AK-41726 [2,0,0,0,0,0|2,0,0]=4 189 B5R0.1 NCCC(N)=O AK-26218 [2,0,0,0,0,0|2,0,0]=4 190 B5R0.1 NCCC(O)=O AK-41261 [2,0,0,0,0,0|1,0,0]=3 191 B5R0.1 O=C(N)CSC AK-34209 [2,0,0,0,0,0|2,0,0]=4 192 B5R0.1 O=P(CCN)O AK477259 [2,0,0,0,0,0|2,0,0]=4 193 B5R0.2 C=CCCCO AK325629 [2,0,0,0,0,0|2,0,0]=4 194 B5R0.2 NOCCCC AK-85835 [2,0,0,0,0,0|2,0,0]=4 195 B5R0.2 OCCCCN AK-58038 [2,0,0,0,0,0|1,0,1]=4 196 B5R0.2 OCCCNC AK112615 [2,0,0,0,0,0|1,0,1]=4 197 B5R0.3 CCC(N)CO AK-57405 [2,0,0,0,0,0|1,0,1]=4 198 B5R0.3 CC[C@@H](O)CO AK110229 [2,0,0,0,0,0|1,0,1]=4 199 B5R0.3 CC[C@H](N)CO AK-86460 [2,0,0,0,0,0|1,0,1]=4 200 B5R0.3 CC[C@H](O)CO AK110230 [2,0,0,0,0,0|1,0,1]=4 201 B5R0.3 O=C[C@H](O)CO AK122382 [2,0,0,0,0,0|2,0,0]=4 202 B5R0.5 CC(B(O)O)C AK-46096 [2,0,0,0,0,0|1,0,1]=4 203 B5R0.5 CC(C)C(N)=O AK-80490 [2,0,0,0,0,0|1,0,0]=3 204 B5R0.5 CC(O)C([O-])=O AK114515 [2,0,0,0,0,0|1,0,1]=4 205 B5R0.5 C[C@@H](N)C(N)=O AK-34818 [2,0,0,0,0,0|2,0,0]=4 206 B5R0.5 C[C@@H](N)C(O)=O AK-47635 [2,0,0,0,0,0|1,0,0]=3 207 B5R0.5 C[C@H](N)C(N)=O AK-46287 [2,0,0,0,0,0|2,0,0]=4 208 B5R0.5 C[C@H](O)C([O-])=O AK121770 [2,0,0,0,0,0|1,0,1]=4 209 B5R0.5 N[C@@H](C(=O)N)C AK-26287 [2,0,0,0,0,0|2,0,0]=4 210 B5R0.5 N[C@@H](C)C(O)=O AK-49082 [2,0,0,0,0,0|1,0,0]=3 211 B5R0.5 N[C@@H](C)C(O)=O AK650445 [2,0,0,0,0,0|1,0,0]=3 212 B7R0.2 N[C@@H](CC(C)C)CO AK-47555 [1,1,0,0,0,0|1,0,1]=4 213 B7R0.2 N[C@H](CC(C)C)CO AK-43973 [1,1,0,0,0,0|1,0,1]=4 214 B7R0.3 CCCCC(O)CO AK161793 [1,1,0,0,0,0|1,0,1]=4 215 B7R0.3 N[C@@H](CCSC)CO AK-81277 [1,1,0,0,0,0|1,0,1]=4 216 B7R0.10 N[C@@H]([C@@H](C)CC)CO AK-47506 [1,1,0,0,0,0|1,0,1]=4 217 B7R0.13 BrC[C@](C(=O)O)(C)O AK-34422 [1,1,0,0,0,0|1,0,0]=3 218 B7R0.13 C#CC(C)(C)C(O)=O AK114304 [1,1,0,0,0,0|0,0,2]=4 219 B7R0.13 CC(C)(C=C)C(O)=O AK-80488 [1,1,0,0,0,0|0,0,2]=4 220 B7R0.13 CC(C)(CF)C(O)=O AK-77531 [1,1,0,0,0,0|1,0,0]=3 221 B7R0.13 CCC(C)(C)C(O)=O AK-54450 [1,1,0,0,0,0|0,0,0]=2 222 B7R0.13 NCC(C(=O)N)(C)C AK-34692 [1,1,0,0,0,0|2,0,0]=4 223 B7R0.13 N[C@@](C(O)=O)(CC)C AK-81295 [1,1,0,0,0,0|0,0,0]=2 224 B7R0.13 N[C@](C(O)=O)(CC)C AK-81168 [1,1,0,0,0,0|0,0,0]=2 225 B7R0.13 N[C@](CO)(C)C(O)=O AK-33622 [1,1,0,0,0,0|1,0,0]=3 226 B7R0.13 O=C(O)C(C)(C)CO AK113909 [1,1,0,0,0,0|1,0,0]=3 227 B7R0.15 CC(N(CC)CC)=O AK105973 [1,1,0,0,0,0|2,0,0]=4 228 B7R0.15 CCC(CC)C([O-])=O AK161891 [1,1,0,0,0,0|0,0,1]=3 229 B7R0.16 CC(C)C(C(O)=O)=O AK-82417 [1,1,0,0,0,0|1,0,1]=4 230 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [1,1,0,0,0,0|0,0,0]=2 231 B7R0.16 CC(C)C(O)C(O)=O AK140040 [1,1,0,0,0,0|1,0,0]=3 232 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [1,1,0,0,0,0|1,0,0]=3 233 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [1,1,0,0,0,0|1,0,0]=3 234 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O AK-44858 [1,1,0,0,0,0|1,0,0]=3 235 B7R0.16 C[C@H](N(C)C)C(O)=O AK130686 [1,1,0,0,0,0|1,0,0]=3 236 B7R0.16 C[C@H](O)[C@@H](N)C(O)=O AK-76468 [1,1,0,0,0,0|1,0,0]=3 237 B7R0.16 N[C@@H]([C@@H](O)C)C(O)=O AK-51518 [1,1,0,0,0,0|1,0,0]=3 238 B7R0.16 N[C@@H]([C@H](O)C)C(N)=O AK-81288 [1,1,0,0,0,0|2,0,0]=4 239 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O AK-46647 [1,1,0,0,0,0|1,0,0]=3 240 B7R0.16 N[C@H](C(C)C)C(N)=O AK-49356 [1,1,0,0,0,0|2,0,0]=4 241 B7R0.16 N[C@H]([C@H](O)C)C(O)=O AK-47520 [1,1,0,0,0,0|1,0,0]=3 242 B7R0.16 [C@H](N)(C(C)C)C(N)=O AK-81293 [1,1,0,0,0,0|2,0,0]=4 243 B7R0.4 C#CCCCC(O)=O AK112298 [1,1,0,0,0,0|0,0,1]=3 244 B7R0.4 C(CCC#N)C(O)=O AK-40359 [1,1,0,0,0,0|0,0,1]=3 245 B7R0.4 CC(OCCCCl)=O AK167628 [1,1,0,0,0,0|2,0,0]=4 246 B7R0.4 CCCCCB(O)O AK-46118 [1,1,0,0,0,0|1,0,1]=4 247 B7R0.4 COCCCC(O)=O AK-76729 [1,1,0,0,0,0|0,0,0]=2 248 B7R0.4 NC(OCCCC)=O AK116656 [1,1,0,0,0,0|1,0,0]=3 249 B7R0.4 O=C(N)COCCCl AK113880 [1,1,0,0,0,0|2,0,0]=4 250 B7R0.4 O=C(O)CCCCBr AK113954 [1,1,0,0,0,0|0,0,0]=2 251 B7R0.4 O=C(O)CCCCCl AK139351 [1,1,0,0,0,0|0,0,0]=2 252 B7R0.4 O=C(O)CCCCO AK198817 [1,1,0,0,0,0|0,0,0]=2 253 B7R0.4 O=C(O)\C=C\OCC AK-46090 [1,1,0,0,0,0|0,0,2]=4 254 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [1,1,0,0,0,0|0,0,1]=3 255 B7R0.6 CC(=O)NCC(O)=O AK-49883 [1,1,0,0,0,0|1,0,1]=4 256 B7R0.6 C[S+](CCC(O)=O)C AK114711 [1,1,0,0,0,0|1,0,0]=3 257 B7R0.6 O=C(O)CCN(C)C AK-33348 [1,1,0,0,0,0|1,0,0]=3 258 B7R0.8 C([P](O)(O)=O)CCN AK-33107 [1,1,0,0,0,0|2,0,0]=4 259 B7R0.8 CCCCS(=O)([O-])=O AK-86030 [1,1,0,0,0,0|1,0,1]=4 260 B7R0.8 O=S(CCCN)(O)=O AK208811 [1,1,0,0,0,0|2,0,0]=4 261 B9R0.4 O=C(O)C[C@@H](N)CCSC AK486956 [0,1,0,0,0,1|1,0,0]=3 262 B9R0.34 CCCC(CC(OC)=O)=O AK-93760 [0,1,0,0,0,1|1,0,1]=4 263 B9R0.53 CC(C)CC(N)CC(O)=O AK-34862 [0,1,0,0,0,1|1,0,0]=3 264 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-44602 [0,1,0,0,0,1|1,0,0]=3 265 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-89143 [0,1,0,0,0,1|1,0,0]=3 266 B9R0.58 CCCC(C)(O)CC(O)=O AK-68251 [0,1,0,0,0,1|0,0,0]=2 267 B9R0.27 N[C@@H]([C@@H](C)CC)C(OC)=O AK-41506 [0,2,0,0,0,0|1,0,0]=3 268 B9R0.79 CC(C)[C@H](O)[C@H](N)C(O)=O AK122524 [0,2,0,0,0,0|1,0,0]=3 269 B9R0.8 N[C@@H](CCSC)C(OC)=O AK-46079 [0,2,0,0,0,0|1,0,0]=3 270 B9R0.8 O=C(OC)[C@@H](N)CCCN AK-41688 [0,2,0,0,0,0|1,0,0]=3 271 B9R0.35 C(C)CC(C(OCC)=O)=O AK-46676 [0,2,0,0,0,0|1,0,1]=4 272 B9R0.35 [C@H](N)(CCC)C(=O)OCC AK-41697 [0,2,0,0,0,0|1,0,0]=3 273 B9R0.7 C(C(C(O)=O)N)CC(N)=O AK-44182 [0,2,0,0,0,0|1,0,1]=4 274 B9R0.7 C[C@H](NCC(O)=O)C(O)=O AK146172 [0,2,0,0,0,0|1,0,1]=4 275 B9R0.7 NC(CCC(O)=O)C(O)=O AK-44032 [0,2,0,0,0,0|1,0,1]=4 276 B9R0.7 N[C@@H](CCC(N)=O)C(O)=O AK-81265 [0,2,0,0,0,0|1,0,1]=4 277 B9R0.7 N[C@H](CCC(N)=O)C(O)=O AK-44181 [0,2,0,0,0,0|1,0,1]=4 278 B9R0.7 O=C(O)[C@@H](N)CCC(O)=O AK-44364 [0,2,0,0,0,0|1,0,1]=4 279 B9R0.7 O=C(O)[C@@H](N)CCS(C)=O AK-78295 [0,2,0,0,0,0|1,0,0]=3 280 B9R0.7 O=C(O)[C@@H](N)COC(C)=O AK124368 [0,2,0,0,0,0|1,0,1]=4 281 B9R0.7 O=C(O)[C@H](N)CCC(O)=O AK-47369 [0,2,0,0,0,0|1,0,1]=4 282 B9R0.7 [C@H](N)(CCC(C)C)C(O)=O AK-34655 [0,2,0,0,0,0|1,0,0]=3 283 B9R0.13 CCCCC(CC)C([O-])=O AK159156 [0,2,0,0,0,0|0,0,1]=3 284 B9R0.42 O=C(O)C(N)CC(OC)=O AK109363 [0,2,0,0,0,0|1,0,1]=4 285 B9R0.42 O=C(O)[C@@H](N)CC(OC)=O AK-48824 [0,2,0,0,0,0|1,0,1]=4 286 B9R0.42 O=C(O)[C@H](C)CC(OC)=O AK-93758 [0,2,0,0,0,0|0,0,1]=3 287 B9R0.42 O=C(O)[C@H](N)CC(OC)=O AK112678 [0,2,0,0,0,0|1,0,1]=4 288 B9R0.42 [C@@H](N)(CC(=O)OC)C(O)=O AK-43922 [0,2,0,0,0,0|1,0,1]=4 289 B9R0.47 C(CC(N)C(O)=O)CCN AK-73020 [0,2,0,0,0,0|1,0,0]=3 290 B9R0.47 CCCCCC(N)C(O)=O AK-87757 [0,2,0,0,0,0|1,0,0]=3 291 B9R0.47 CCCCC[C@@H](N)C(O)=O AK106125 [0,2,0,0,0,0|1,0,0]=3 292 B9R0.47 CCCCC[C@H](N)C(O)=O AK106126 [0,2,0,0,0,0|1,0,0]=3 293 B9R0.47 NC(CCCCN)C(O)=O AK-81251 [0,2,0,0,0,0|1,0,0]=3 294 B9R0.47 N[C@@H](CCCCN)C(N)=O AK327278 [0,2,0,0,0,0|2,0,0]=4 295 B9R0.47 N[C@H](CCCCN)C(O)=O AK-23885 [0,2,0,0,0,0|1,0,0]=3 296 B9R0.47 O=C(O)[C@@H](N)CCCCN AK-46553 [0,2,0,0,0,0|1,0,0]=3 297 B9R0.47 O=C(O)[C@@H](N)CCCCN AK101731 [0,2,0,0,0,0|1,0,0]=3 298 B9R0.47 O=C(O)[C@@H](N)CSCC=C AK106112 [0,2,0,0,0,0|1,0,1]=4 299 B9R0.47 O=C(O)[C@H](N)CSCC=C AK106122 [0,2,0,0,0,0|1,0,1]=4 300 B9R0.11 C(C(C(O)=O)(C)C)C(O)=O AK-47302 [0,2,0,0,0,0|1,0,1]=4 301 B9R0.11 CC(C)C[C@@](C)(N)C(O)=O AK167463 [0,2,0,0,0,0|0,0,0]=2 302 B9R0.15 C=CCC(CC=C)C(O)=O AK146124 [0,2,0,0,0,0|0,0,2]=4 303 B9R0.15 CCCC(CCC)C(O)=O AK128830 [0,2,0,0,0,0|0,0,0]=2 304 B9R0.33 C(C(C(=O)O)C(=O)O)CC AK-73112 [0,2,0,0,0,0|0,0,1]=3 305 B9R0.39 CC(C)C[C@@H](CN)C(O)=O AK119214 [0,2,0,0,0,0|0,0,0]=2 306 B9R0.39 CC(C)C[C@H](CN)C(O)=O AK119217 [0,2,0,0,0,0|0,0,0]=2 307 B9R0.39 CC(C)C[C@H](NC)C(O)=O AK107655 [0,2,0,0,0,0|0,0,0]=2 308 B9R0.39 CCC(NC(C)=O)C(O)=O AK170144 [0,2,0,0,0,0|1,0,1]=4 309 B9R0.39 CC[C@@H](NC(C)=O)C(O)=O AK-87748 [0,2,0,0,0,0|1,0,1]=4 310 B9R0.39 N([C@H](CC(=O)O)C(=O)O)C AK-44365 [0,2,0,0,0,0|1,0,1]=4 311 B9R0.39 O=C(O)CC(C(O)=O)NC AK-47942 [0,2,0,0,0,0|1,0,1]=4 312 B9R0.39 SC[C@@H](C(O)=O)NC(C)=O AK-46577 [0,2,0,0,0,0|1,0,1]=4 313 B9R0.57 CC(C)(C)C[C@@H](N)C(O)=O AK130118 [0,2,0,0,0,0|1,0,0]=3 314 B9R0.57 CC(C)(F)C[C@H](N)C(O)=O AK314940 [0,2,0,0,0,0|1,0,0]=3 315 B7R1.1 BrCC1CCCC1 AK-88361 [1,0,0,1,0,0|1,0,1]=4 316 B7R1.1 C(C1CCCC1)O AK-46653 [1,0,0,1,0,0|0,0,1]=3 317 B7R1.1 NCC1CCCC1 AK-27938 [1,0,0,1,0,0|1,0,1]=4 318 B7R1.1 NNC1CCCC1 AK-44319 [1,0,0,1,0,0|2,0,0]=4 319 B7R1.1 OCC1CCCN1 AK-40306 [1,0,0,1,0,0|1,0,1]=4 320 B7R1.1 OCC1CNCC1 AK-26048 [1,0,0,1,0,0|1,0,1]=4 321 B7R1.1 OCC1CNCC1 AK-38963 [1,0,0,1,0,0|1,0,1]=4 322 B7R1.1 OCC1CNCC1 AK105115 [1,0,0,1,0,0|1,0,1]=4 323 B7R1.1 OCC1COCC1 AK-51698 [1,0,0,1,0,0|1,0,1]=4 324 B7R1.1 OCC1OCCC1 AK106959 [1,0,0,1,0,0|1,0,1]=4 325 B7R1.1 OC[C@@H]1CNCC1 AK-81401 [1,0,0,1,0,0|1,0,1]=4 326 B7R1.1 OC[C@@H]1NCCC1 AK-44186 [1,0,0,1,0,0|1,0,1]=4 327 B7R1.1 OC[C@H]1CNCC1 AK-32836 [1,0,0,1,0,0|1,0,1]=4 328 B7R1.1 OC[C@H]1CNCC1 AK108367 [1,0,0,1,0,0|1,0,1]=4 329 B7R1.1 OC[C@H]1COCC1 AK129134 [1,0,0,1,0,0|1,0,1]=4 330 B7R1.1 OC[C@H]1NCCC1 AK-46693 [1,0,0,1,0,0|1,0,1]=4 331 B7R1.3 CC1NCCOC1 AK-35119 [1,0,0,1,0,0|1,0,1]=4 332 B7R1.3 C[C@@H]1CNCCC1 AK141528 [1,0,0,1,0,0|1,0,1]=4 333 B7R1.3 C[C@@H]1NCCOC1 AK-29208 [1,0,0,1,0,0|1,0,1]=4 334 B7R1.3 C[C@@H]1NCCOC1 AK-50492 [1,0,0,1,0,0|1,0,1]=4 335 B7R1.3 C[C@H]1CNCCC1 AK-93998 [1,0,0,1,0,0|1,0,1]=4 336 B7R1.3 C[C@H]1NCCOC1 AK-39747 [1,0,0,1,0,0|1,0,1]=4 337 B7R1.3 C[C@H]1NCCOC1 AK-50489 [1,0,0,1,0,0|1,0,1]=4 338 B7R1.3 N[C@@H]1COCCC1 AK-77753 [1,0,0,1,0,0|1,0,1]=4 339 B7R1.3 N[C@H]1COCCC1 AK-77571 [1,0,0,1,0,0|1,0,1]=4 340 B7R1.3 O1CCCC(C1)O AK-32117 [1,0,0,1,0,0|1,0,1]=4 341 B7R1.4 CC1CSCC1=O AK104742 [1,0,0,1,0,0|1,0,0]=3 342 B7R1.4 NN1CCCC1=O AK-78653 [1,0,0,1,0,0|2,0,0]=4 343 B7R1.4 N[C@@H]1CCC[C@H]1O AK-27349 [1,0,0,1,0,0|1,0,1]=4 344 B7R1.4 N[C@@H]1CCC[C@H]1O AK-36104 [1,0,0,1,0,0|1,0,1]=4 345 B7R1.4 N[C@@H]1CCOC1=O AK-44454 [1,0,0,1,0,0|2,0,0]=4 346 B7R1.4 N[C@H]1CCC[C@@H]1O AK-24345 [1,0,0,1,0,0|1,0,1]=4 347 B7R1.4 N[C@H]1CCC[C@H]1O AK-33189 [1,0,0,1,0,0|1,0,1]=4 348 B7R1.4 N[C@H]1CCOC1=O AK-41531 [1,0,0,1,0,0|2,0,0]=4 349 B7R1.4 O=C1C(CCO1)Br AK-35370 [1,0,0,1,0,0|2,0,0]=4 350 B7R1.4 O=C1C(N)CCS1 AK117085 [1,0,0,1,0,0|2,0,0]=4 351 B7R1.4 O=C1NCCN1C AK-78526 [1,0,0,1,0,0|2,0,0]=4 352 B7R1.4 O=C1NCC[C@@H]1O AK-39196 [1,0,0,1,0,0|2,0,0]=4 353 B7R1.4 O=C1NCC[C@H]1N AK-43088 [1,0,0,1,0,0|2,0,0]=4 354 B7R1.4 O=C1NCC[C@H]1O AK-39107 [1,0,0,1,0,0|2,0,0]=4 355 B7R1.4 O=C1OCCC1N AK543042 [1,0,0,1,0,0|2,0,0]=4 356 B7R1.4 O=C1OCC[C@@H]1O AK-86194 [1,0,0,1,0,0|2,0,0]=4 357 B7R1.4 OC1C(N)CCC1 AK-50447 [1,0,0,1,0,0|1,0,1]=4 358 B7R1.4 OC1CCNC1=O AK-39164 [1,0,0,1,0,0|2,0,0]=4 359 B7R1.4 O[C@@H]1[C@H](N)CCC1 AK-34210 [1,0,0,1,0,0|1,0,1]=4 360 B7R1.4 O[C@H]1[C@H](N)CCC1 AK327767 [1,0,0,1,0,0|1,0,1]=4 361 B7R1.4 S=C1N(C)CCC1 AK308101 [1,0,0,1,0,0|1,1,0]=4 362 B7R1.25 C(C1(COC1)C)O AK-27014 [1,0,0,1,0,0|1,0,1]=4 363 B7R1.25 O=CC1(C)COC1 AK-64338 [1,0,0,1,0,0|1,0,0]=3 364 B7R1.12 O=C(C1C(F)C1)O AK-73995 [1,0,0,1,0,0|1,0,0]=3 365 B7R1.12 O=C([C@H]1[C@@H](F)C1)O AK161119 [1,0,0,1,0,0|1,0,0]=3 366 B7R1.12 O=C([C@H]1[C@H](F)C1)O AK161248 [1,0,0,1,0,0|1,0,0]=3 367 B7R1.18 C(=O)(C1OCC1)O AK-38212 [1,0,0,1,0,0|1,0,0]=3 368 B7R1.18 C1(CCC1)C(C)O AK-39885 [1,0,0,1,0,0|1,0,1]=4 369 B7R1.18 N1CC[C@@H]1C(=O)O AK-23961 [1,0,0,1,0,0|1,0,0]=3 370 B7R1.18 O=C(C1CCC1)N AK117552 [1,0,0,1,0,0|1,0,0]=3 371 B7R1.18 O=C(C1CNC1)O AK-21934 [1,0,0,1,0,0|1,0,0]=3 372 B7R1.18 O=C([C@@H]1NCC1)O AK118698 [1,0,0,1,0,0|1,0,0]=3 373 B7R1.18 OB(C1CCC1)O AK-84302 [1,0,0,1,0,0|1,0,1]=4 374 B7R1.18 OC(=O)C1CCN1 AK-27256 [1,0,0,1,0,0|1,0,0]=3 375 B7R1.19 O=C(C1(C)CC1)N AK-86702 [1,0,0,1,0,0|1,0,0]=3 376 B7R1.19 O=C(C1(CC1)N)O AK-26748 [1,0,0,1,0,0|1,0,0]=3 377 B7R1.19 OC(=O)C1(Br)CC1 AK-81458 [1,0,0,1,0,0|1,0,0]=3 378 B9R1.7 O=C1OC[C@H](CCC)C1 AK543520 [0,0,0,1,0,1|0,0,0]=2 379 B9R1.13 CC(N[C@@H]1CNCC1)=O AK-87500 [0,0,0,1,0,1|2,0,0]=4 380 B9R1.13 CC(N[C@H]1CNCC1)=O AK-57730 [0,0,0,1,0,1|2,0,0]=4 381 B9R1.13 O1CCC(C1)CC(=O)O AK-37736 [0,0,0,1,0,1|1,0,0]=3 382 B9R1.13 O=C(O)CC1CCCC1 AK-44360 [0,0,0,1,0,1|0,0,0]=2 383 B9R1.13 O=C(O)C[C@@H]1NCCC1 AK-80502 [0,0,0,1,0,1|1,0,0]=3 384 B9R1.13 O=C(O)C[C@H]1NCCC1 AK-80500 [0,0,0,1,0,1|1,0,0]=3 385 B9R1.13 OC(=O)CN1CCCC1 AK109942 [0,0,0,1,0,1|1,0,0]=3 386 B9R1.13 [C@@H]1(CC(O)=O)CCCN1 AK-68480 [0,0,0,1,0,1|1,0,0]=3 387 B9R1.22 O=C1O[C@H](CO)[C@@H](O)C1 AK-98144 [0,0,0,1,0,1|2,0,0]=4 388 B9R1.34 CC1CC(C)CC(O)C1 AK103636 [0,0,0,1,0,1|1,0,1]=4 389 B9R1.41 CN1CCC[C@H]1C(=O)O AK-46644 [0,0,0,1,0,1|1,0,0]=3 390 B9R1.41 O=C(C1N(C)CCC1)O AK125185 [0,0,0,1,0,1|1,0,0]=3 391 B9R1.41 O=C(C1N(C)CCC1)O AK543096 [0,0,0,1,0,1|1,0,0]=3 392 B9R1.41 O=C([C@@H]1N(C)CCC1)O AK165548 [0,0,0,1,0,1|1,0,0]=3 393 B9R1.41 O=C([C@@H]1[C@@H](N)CCC1)O AK129335 [0,0,0,1,0,1|1,0,0]=3 394 B9R1.41 O=C([C@H]1N(C)CCC1)O AK-50484 [0,0,0,1,0,1|1,0,0]=3 395 B9R1.41 O=C([C@H]1NCC[C@H]1O)O AK135074 [0,0,0,1,0,1|2,0,0]=4 396 B9R1.48 O=C1NCCCC(N)C1 AK132100 [0,0,0,1,0,1|2,0,0]=4 397 B9R1.3 O=C1N(C)CCCN1C AK-36216 [0,1,0,1,0,0|2,0,0]=4 398 B9R1.3 O=C1N(C)CCC[C@@H]1N AK101587 [0,1,0,1,0,0|2,0,0]=4 399 B9R1.37 O=C1C(C)OC(C)=C1O AK109077 [0,1,0,1,0,0|1,0,1]=4 400 B9R1.101 O=C(OC)C(N)C1CC1 AK142881 [0,1,0,1,0,0|1,0,0]=3 401 B9R1.101 O=C(OC)[C@@H](N)C1CC1 AK173986 [0,1,0,1,0,0|1,0,0]=3 402 B9R1.110 NC(C1CCC1)C(O)=O AK-88091 [0,1,0,1,0,0|1,0,0]=3 403 B9R1.5 CN1CCNCCC1=O AK-63341 [0,1,0,1,0,0|2,0,0]=4 404 B9R1.5 CN1CCNCCC1=O AK-77181 [0,1,0,1,0,0|2,0,0]=4 405 B9R1.5 O=C1N(C)CCCCC1 AK-93035 [0,1,0,1,0,0|2,0,0]=4 406 B9R1.5 O=C1N(C)CCCNC1 AK-81379 [0,1,0,1,0,0|2,0,0]=4 407 B9R1.5 O=C1NCCCCC1N AK-77858 [0,1,0,1,0,0|2,0,0]=4 408 B9R1.5 O=C1NCCCC[C@@H]1N AK-86770 [0,1,0,1,0,0|2,0,0]=4 409 B9R1.5 O=C1NCCCC[C@H]1N AK-34544 [0,1,0,1,0,0|2,0,0]=4 410 B9R1.5 O=C1NCCCC[C@H]1N AK-95591 [0,1,0,1,0,0|2,0,0]=4 411 B9R1.11 COC(=O)[C@H]1CCCN1 AK-81261 [0,1,0,1,0,0|1,0,0]=3 412 B9R1.11 O=C(C1=CCCC1)OC AK-39180 [0,1,0,1,0,0|0,0,2]=4 413 B9R1.11 O=C(C1CNCC1)OC AK-72873 [0,1,0,1,0,0|1,0,0]=3 414 B9R1.11 O=C(C1COCC1)NN AK114109 [0,1,0,1,0,0|2,0,0]=4 415 B9R1.11 O=C(C1COCC1)OC AK137950 [0,1,0,1,0,0|1,0,0]=3 416 B9R1.11 O=C(C1NCCC1)OC AK-81380 [0,1,0,1,0,0|1,0,0]=3 417 B9R1.11 O=C(OC)[C@H]1NCCC1 AK-46611 [0,1,0,1,0,0|1,0,0]=3 418 B9R1.11 O=C([C@@H]1CNCC1)OC AK-65093 [0,1,0,1,0,0|1,0,0]=3 419 B9R1.11 O=C([C@H]1CNCC1)OC AK-77335 [0,1,0,1,0,0|1,0,0]=3 420 B9R1.11 OC[C@@H](N)C1CCCC1 AK677837 [0,1,0,1,0,0|1,0,1]=4 421 B9R1.69 CC1CCC(=O)NC1=O AK-80663 [0,1,0,1,0,0|1,0,1]=4 422 B9R1.69 CN1CCC(N)CC1=O AK100918 [0,1,0,1,0,0|2,0,0]=4 423 B9R1.69 O=C1C(C)CN(C)CC1 AK-31130 [0,1,0,1,0,0|2,0,0]=4 424 B9R1.69 O=C1N(C)C[C@@H](C)NC1 AK188522 [0,1,0,1,0,0|2,0,0]=4 425 B9R1.69 O=C1N(C)C[C@H](C)NC1 AK188521 [0,1,0,1,0,0|2,0,0]=4 426 B9R1.82 COC(=O)C1CC(=C)C1 AK-64988 [0,1,0,1,0,0|0,0,2]=4 427 B9R1.82 COC(=O)C1CC(Cl)C1 AK-87277 [0,1,0,1,0,0|1,0,0]=3 428 B9R1.82 O=C(C1CC(C1)=O)OC AK-77056 [0,1,0,1,0,0|1,0,1]=4 429 B9R1.82 O=C(C1CC(O)C1)OC AK-64949 [0,1,0,1,0,0|1,0,0]=3 430 B9R1.82 O=C([C@H]1C[C@@H](N)C1)OC AK129632 [0,1,0,1,0,0|1,0,0]=3 431 B9R1.82 O=C([C@H]1C[C@@H](O)C1)OC AK155438 [0,1,0,1,0,0|1,0,0]=3 432 B9R1.82 O=C([C@H]1C[C@H](O)C1)OC AK137942 [0,1,0,1,0,0|1,0,0]=3 433 B9R1.186 COC(=O)C1(N)CCC1 AK-34107 [0,1,0,1,0,0|1,0,0]=3 434 B9R1.186 O=C(C1(C)COC1)OC AK119025 [0,1,0,1,0,0|1,0,0]=3 435 B9R1.186 O=C(C1(N)CCC1)OC AK-77069 [0,1,0,1,0,0|1,0,0]=3 436 B9R1.6 CC(=O)N1CCOCC1 AK-59803 [0,1,0,1,0,0|2,0,0]=4 437 B9R1.6 CC(C1CCCCC1)=O AK110444 [0,1,0,1,0,0|1,0,0]=3 438 B9R1.6 CC(C1CCNCC1)=O AK-76366 [0,1,0,1,0,0|1,0,0]=3 439 B9R1.6 CC(C1CCOCC1)=O AK-58675 [0,1,0,1,0,0|1,0,0]=3 440 B9R1.6 CC(O)C1CCOCC1 AK600722 [0,1,0,1,0,0|1,0,1]=4 441 B9R1.6 N1CCCC[C@H]1C(=O)O AK-51322 [0,1,0,1,0,0|0,0,0]=2 442 B9R1.6 N1CCNC[C@@H]1C(=O)O AK-46417 [0,1,0,1,0,0|1,0,0]=3 443 B9R1.6 N1CCNC[C@H]1C(=O)O AK-33494 [0,1,0,1,0,0|1,0,0]=3 444 B9R1.6 O1CCC(CC1)C(=O)O AK-23928 [0,1,0,1,0,0|0,0,0]=2 445 B9R1.6 O=C(C1=CCCCO1)O AK-78816 [0,1,0,1,0,0|0,0,2]=4 446 B9R1.6 O=C(C1CCCCC1)O AK-73017 [0,1,0,1,0,0|0,0,0]=2 447 B9R1.6 O=C(C1CCNCC1)N AK-25908 [0,1,0,1,0,0|1,0,0]=3 448 B9R1.6 O=C(C1CCNCC1)N AK-65946 [0,1,0,1,0,0|1,0,0]=3 449 B9R1.6 O=C(C1CCNCC1)O AK-47605 [0,1,0,1,0,0|0,0,0]=2 450 B9R1.6 O=C(C1CCOCC1)N AK-90382 [0,1,0,1,0,0|1,0,0]=3 451 B9R1.6 O=C(C1CNCCC1)N AK-44355 [0,1,0,1,0,0|1,0,0]=3 452 B9R1.6 O=C(C1CNCCC1)O AK-35333 [0,1,0,1,0,0|0,0,0]=2 453 B9R1.6 O=C(C1CNCCN1)O AK-44180 [0,1,0,1,0,0|1,0,0]=3 454 B9R1.6 O=C(C1COCCC1)O AK-65298 [0,1,0,1,0,0|0,0,0]=2 455 B9R1.6 O=C(C1NCCCC1)N AK-50709 [0,1,0,1,0,0|1,0,0]=3 456 B9R1.6 O=C(C1NCCCC1)O AK-35539 [0,1,0,1,0,0|0,0,0]=2 457 B9R1.6 O=C(C1NCCCC1)O AK126108 [0,1,0,1,0,0|0,0,0]=2 458 B9R1.6 O=C(C1NCCNC1)O AK-34591 [0,1,0,1,0,0|1,0,0]=3 459 B9R1.6 O=C(C1NCCOC1)O AK-53947 [0,1,0,1,0,0|1,0,0]=3 460 B9R1.6 O=C(C1SCCCN1)O AK164034 [0,1,0,1,0,0|1,0,0]=3 461 B9R1.6 O=C(N1CCNCC1)C AK-44435 [0,1,0,1,0,0|2,0,0]=4 462 B9R1.6 O=C(N1CCNCC1)N AK187919 [0,1,0,1,0,0|2,0,0]=4 463 B9R1.6 O=C([C@@H]1CC=CCC1)O AK130960 [0,1,0,1,0,0|0,0,1]=3 464 B9R1.6 O=C([C@@H]1CNCCC1)O AK-37130 [0,1,0,1,0,0|0,0,0]=2 465 B9R1.6 O=C([C@@H]1CNCCO1)O AK142739 [0,1,0,1,0,0|1,0,0]=3 466 B9R1.6 O=C([C@@H]1NCCCC1)O AK-44408 [0,1,0,1,0,0|0,0,0]=2 467 B9R1.6 O=C([C@@H]1NCCOC1)O AK162039 [0,1,0,1,0,0|1,0,0]=3 468 B9R1.6 O=C([C@@H]1OCCOC1)O AK550289 [0,1,0,1,0,0|1,0,0]=3 469 B9R1.6 O=C([C@H]1CC=CCC1)O AK-77496 [0,1,0,1,0,0|0,0,1]=3 470 B9R1.6 O=C([C@H]1CNCCC1)O AK-36729 [0,1,0,1,0,0|0,0,0]=2 471 B9R1.6 O=C([C@H]1CNCCN1)N AK174403 [0,1,0,1,0,0|2,0,0]=4 472 B9R1.6 O=C([C@H]1CNCCO1)O AK143268 [0,1,0,1,0,0|1,0,0]=3 473 B9R1.6 O=C([C@H]1NCCCC1)O AK-44409 [0,1,0,1,0,0|0,0,0]=2 474 B9R1.6 O=C([C@H]1NCCNC1)N AK174402 [0,1,0,1,0,0|2,0,0]=4 475 B9R1.6 O=C([C@H]1NCCOC1)O AK-32781 [0,1,0,1,0,0|1,0,0]=3 476 B9R1.6 O=C([C@H]1NCCOC1)O AK109013 [0,1,0,1,0,0|1,0,0]=3 477 B9R1.6 O=C([C@H]1OCCOC1)O AK167731 [0,1,0,1,0,0|1,0,0]=3 478 B9R1.6 OB(O)C1CCCCC1 AK-44451 [0,1,0,1,0,0|1,0,1]=4 479 B9R1.6 OC(=O)C1=CCCCC1 AK-48425 [0,1,0,1,0,0|0,0,1]=3 480 B9R1.6 OC(=O)C1CCC=CC1 AK-33140 [0,1,0,1,0,0|0,0,1]=3 481 B9R1.35 CC(N1CC(N)CC1)=O AK148501 [0,1,0,1,0,0|2,0,0]=4 482 B9R1.35 CC(N1CC(O)CC1)=O AK-83647 [0,1,0,1,0,0|2,0,0]=4 483 B9R1.35 CC(N1C[C@H](N)CC1)=O AK144251 [0,1,0,1,0,0|2,0,0]=4 484 B9R1.35 N1(CC(C(=O)O)CC1)C AK-27826 [0,1,0,1,0,0|0,0,0]=2 485 B9R1.35 N[C@H]1C=C[C@@H](C(O)=O)C1 AK-65072 [0,1,0,1,0,0|0,0,2]=4 486 B9R1.35 N[C@H]1C=C[C@@H](C(O)=O)C1 AK113066 [0,1,0,1,0,0|0,0,2]=4 487 B9R1.35 O=C(C1CC(N)CC1)O AK-95492 [0,1,0,1,0,0|0,0,0]=2 488 B9R1.35 O=C(C1CCC(N1)=O)O AK-41431 [0,1,0,1,0,0|1,0,1]=4 489 B9R1.35 O=C(C1CCC(O1)=O)O AK154758 [0,1,0,1,0,0|1,0,1]=4 490 B9R1.35 O=C(O)[C@@H]1NC[C@@H](O)C1 AK-40161 [0,1,0,1,0,0|1,0,0]=3 491 B9R1.35 O=C(O)[C@H]1NC[C@H](O)C1 AK-26056 [0,1,0,1,0,0|1,0,0]=3 492 B9R1.35 O=C([C@@H]1CC(CC1)=O)O AK100868 [0,1,0,1,0,0|0,0,1]=3 493 B9R1.35 O=C([C@@H]1CCC(N1)=O)O AK-61177 [0,1,0,1,0,0|1,0,1]=4 494 B9R1.35 O=C([C@@H]1NC[C@@H](N)C1)O AK-42168 [0,1,0,1,0,0|1,0,0]=3 495 B9R1.35 O=C([C@@H]1NC[C@@H](O)C1)O AK-41934 [0,1,0,1,0,0|1,0,0]=3 496 B9R1.35 O=C([C@H]1CC(CC1)=O)O AK-99964 [0,1,0,1,0,0|0,0,1]=3 497 B9R1.35 O=C([C@H]1CCC(N1)=O)O AK-46027 [0,1,0,1,0,0|1,0,1]=4 498 B9R1.35 O=C([C@H]1CCC(O1)=O)O AK-39191 [0,1,0,1,0,0|1,0,1]=4 499 B9R1.35 O=C([C@H]1C[C@@H](N)CC1)O AK159207 [0,1,0,1,0,0|0,0,0]=2 500 B9R1.35 O=C([C@H]1C[C@H](N)CC1)O AK163486 [0,1,0,1,0,0|0,0,0]=2 501 B9R1.35 O=C([C@H]1NC[C@@H](N)C1)O AK133481 [0,1,0,1,0,0|1,0,0]=3 502 B9R1.35 O=C([C@H]1NC[C@@H](O)C1)O AK-38980 [0,1,0,1,0,0|1,0,0]=3 503 B9R1.35 O=C([C@H]1NC[C@@H](O)C1)O AK-75743 [0,1,0,1,0,0|1,0,0]=3 504 B9R1.35 O=C([C@H]1NC[C@H](O)C1)O AK162668 [0,1,0,1,0,0|1,0,0]=3 505 B9R1.35 O=C1CC(CC1)C(=O)O AK-31826 [0,1,0,1,0,0|0,0,1]=3 506 B9R1.35 OC(=O)[C@@H]1C[C@H](F)CN1 AK-30114 [0,1,0,1,0,0|1,0,0]=3 507 B9R1.35 O[C@H]1CN[C@H](C1)C(=O)O AK-39011 [0,1,0,1,0,0|1,0,0]=3 508 B9R1.35 [C@H]1(NC[C@H](O)C1)C(=O)O AK-46403 [0,1,0,1,0,0|1,0,0]=3 509 B9R1.40 O=C1C(C)(C)CNCC1 AK154223 [0,1,0,1,0,0|2,0,0]=4 510 B9R1.40 O=C1NCCNC1(C)C AK-45892 [0,1,0,1,0,0|2,0,0]=4 511 B9R1.112 O=C(O)[C@@H](N)CC1CC1 AK-46409 [0,1,0,1,0,0|1,0,0]=3 512 B9R1.112 O=C(O)[C@H](N)CC1CC1 AK-44500 [0,1,0,1,0,0|1,0,0]=3 513 B9R1.163 O=C(C1(CCCC1)N)O AK-29341 [0,1,0,1,0,0|0,0,0]=2 514 B9R1.163 O=C(C1(F)CCCC1)O AK319573 [0,1,0,1,0,0|0,0,0]=2 515 B9R1.163 O=C([C@@]1(C)NCCC1)O AK164729 [0,1,0,1,0,0|0,0,0]=2 516 B9R1.163 O=C([C@]1(C)NCCC1)O AK116999 [0,1,0,1,0,0|0,0,0]=2 517 B9R1.163 OC(=O)C1(O)CCCC1 AK-60583 [0,1,0,1,0,0|0,0,0]=2 518 B9R1.164 CC1(C)CC(C1)C(O)=O AK-74159 [0,1,0,1,0,0|0,0,0]=2 519 B9R1.164 O=C(C1CC(F)(F)C1)O AK-45886 [0,1,0,1,0,0|1,0,0]=3 520 B9R1.164 O=C(C1CS(C1)(=O)=O)O AK144132 [0,1,0,1,0,0|2,0,0]=4 521 B9R2.39 O=C1O[C@@H]2CN[C@H]1C2 AK-42226 [0,0,0,2,0,0|1,0,0]=3 522 B9R2.25 O=C1OC(C2CC12)=O AK-38223 [0,0,0,2,0,0|1,0,1]=4