0 B8R0.9 NCC(=O)CCC(=O)O 01433 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.4 CNCCCC(=O)O 06613 [1,0,0,0,0,0|1,0,1]=3 2 B7R0.4 NCCCCC(=O)O 06917 [1,0,0,0,0,0|1,0,1]=3 3 B7R0.4 NCCCCC(=O)O 21636 [1,0,0,0,0,0|1,0,1]=3 4 B7R0.4 NCCNCC(=O)O 09646 [1,0,0,0,0,0|2,0,1]=4 5 B7R0.4 O=C(Cl)CCCCBr 27364 [1,0,0,0,0,0|2,0,1]=4 6 B7R0.4 O=C(O)CCCCBr 22022 [1,0,0,0,0,0|1,0,1]=3 7 B7R0.4 O=C(O)CCCCCl 26912 [1,0,0,0,0,0|1,0,1]=3 8 B7R0.6 O=C(O)CCC(=O)O 01465 [1,0,0,0,0,0|2,0,1]=4 9 B7R0.6 O=C(O)CCC(=O)O 30165 [1,0,0,0,0,0|2,0,1]=4 10 B9R0.7 C=C(C)C(=O)NCC(=O)O 28345 [0,1,0,0,0,0|2,0,1]=4 11 B9R0.7 CC(=O)OC[C@@H](N)C(=O)O 06001 [0,1,0,0,0,0|3,0,0]=4 12 B9R0.7 CC(=O)OC[C@H](N)C(=O)O 09096 [0,1,0,0,0,0|3,0,0]=4 13 B9R0.7 CS(=O)CC[C@H](N)C(=O)O 03387 [0,1,0,0,0,0|3,0,0]=4 14 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O 00156 [0,1,0,0,0,0|2,0,0]=3 15 B9R0.7 NC(=O)CC[C@@H](N)C(N)=O 05955 [0,1,0,0,0,0|2,0,0]=3 16 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 00157 [0,1,0,0,0,0|2,0,0]=3 17 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 29801 [0,1,0,0,0,0|2,0,0]=3 18 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 33066 [0,1,0,0,0,0|2,0,0]=3 19 B9R0.7 NC(=O)CC[C@H](N)C(N)=O 04430 [0,1,0,0,0,0|2,0,0]=3 20 B9R0.7 NC(=O)NC[C@H](N)C(=O)O 07092 [0,1,0,0,0,0|3,0,0]=4 21 B9R0.7 NC(=O)[C@@H](N)CCC(=O)O 04427 [0,1,0,0,0,0|1,0,0]=2 22 B9R0.7 NC(=O)[C@H](N)CCC(=O)O 05966 [0,1,0,0,0,0|1,0,0]=2 23 B9R0.7 NC(CCC(=O)O)C(=O)O 00349 [0,1,0,0,0,0|1,0,0]=2 24 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 00161 [0,1,0,0,0,0|1,0,0]=2 25 B9R0.7 N[C@H](CCC(=O)O)C(=O)O 00155 [0,1,0,0,0,0|1,0,0]=2 26 B9R0.7 O=C(O)CCC(=O)C(=O)O 00070 [0,1,0,0,0,0|2,0,1]=4 27 B9R0.7 O=C(O)CCC(=O)C(=O)O 03561 [0,1,0,0,0,0|2,0,1]=4 28 B9R0.23 CC[C@H](C)[C@H](N)CC(=O)O 12758 [0,1,0,0,0,0|1,0,2]=4 29 B9R1.35 NC1CCC(C(=O)O)C1 17674 [0,0,0,1,0,0|0,0,2]=3 30 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 15211 [0,0,0,1,0,0|0,0,0]=1 31 B9R1.35 N[C@@H]1CC[C@H](C(=O)O)C1 15487 [0,0,0,1,0,0|0,0,2]=3 32 B9R1.35 N[C@H]1C=C[C@@H](C(=O)O)C1 15223 [0,0,0,1,0,0|0,0,0]=1 33 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 15488 [0,0,0,1,0,0|0,0,2]=3 34 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 11435 [0,0,0,1,0,0|2,0,1]=4 35 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 00185 [0,0,0,1,0,0|2,0,1]=4 36 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 29855 [0,0,0,1,0,0|2,0,1]=4 37 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 11436 [0,0,0,1,0,0|2,0,1]=4 38 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 05947 [0,0,0,1,0,0|2,0,1]=4 39 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 07214 [0,0,0,1,0,0|2,0,1]=4 40 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 05976 [0,0,0,1,0,0|2,0,1]=4 41 B7R0.2 NCC(O)CC(=O)O 12034 [0,0,0,0,1,0|2,0,1]=4 42 B7R0.2 N[C@@H](CO)CC(=O)O 12753 [0,0,0,0,1,0|1,0,1]=3 43 B7R0.2 N[C@H](CO)CC(=O)O 15222 [0,0,0,0,1,0|1,0,1]=3 44 B6R0.4 C#CCCC(=O)O 26911 [2,0,0,0,0,0|0,0,2]=4 45 B6R0.4 C#CCCC(=O)O 29558 [2,0,0,0,0,0|0,0,2]=4 46 B6R0.4 NCCCC(=O)O 04887 [2,0,0,0,0,0|0,0,0]=2 47 B6R0.4 O=C(O)CCCBr 26847 [2,0,0,0,0,0|1,0,0]=3 48 B6R0.4 O=C(O)CCCS 22299 [2,0,0,0,0,0|1,0,0]=3 49 B6R0.6 CCCCCC=O 24524 [2,0,0,0,0,0|0,0,2]=4 50 B8R0.5 C#CC[C@@H](N)CC(=O)O 15526 [1,1,0,0,0,0|0,0,2]=4 51 B8R0.5 C#CC[C@H](N)CC(=O)O 15420 [1,1,0,0,0,0|0,0,2]=4 52 B8R0.5 C=CC[C@@H](N)CC(=O)O 15491 [1,1,0,0,0,0|0,0,0]=2 53 B8R0.5 C=CC[C@H](N)CC(=O)O 15399 [1,1,0,0,0,0|0,0,0]=2 54 B8R0.7 CCCCCCC(=O)O 30743 [1,1,0,0,0,0|0,0,2]=4 55 B8R0.7 NCCCCCC(=O)O 02556 [1,1,0,0,0,0|0,0,2]=4 56 B8R0.7 O=C(O)CCCCCBr 24477 [1,1,0,0,0,0|0,0,2]=4 57 B8R0.7 O=C(O)CCCCCS 29135 [1,1,0,0,0,0|0,0,2]=4 58 B8R0.28 CC(=O)NCCC(=O)O 01739 [1,1,0,0,0,0|1,0,1]=4 59 B8R0.28 NC(=O)NCCC(=O)O 07027 [1,1,0,0,0,0|2,0,0]=4 60 B8R0.28 O=C(O)CNCC(=O)O 06898 [1,1,0,0,0,0|2,0,0]=4 61 B8R0.23 C=C(Br)C[C@@H](N)C(=O)O 16740 [1,1,0,0,0,0|1,0,1]=4 62 B8R0.23 C=C(Br)C[C@H](N)C(=O)O 16741 [1,1,0,0,0,0|1,0,1]=4 63 B8R0.23 C=C(C)C[C@H](N)C(=O)O 05807 [1,1,0,0,0,0|1,0,1]=4 64 B8R0.23 CC(C)CC(N)C(=O)O 00369 [1,1,0,0,0,0|1,0,1]=4 65 B8R0.23 CC(C)C[C@@H](N)C(=O)O 00199 [1,1,0,0,0,0|1,0,1]=4 66 B8R0.23 CC(C)C[C@@H](O)C(=O)O 14809 [1,1,0,0,0,0|1,0,1]=4 67 B8R0.23 CC(C)C[C@H](N)C(=O)O 00200 [1,1,0,0,0,0|1,0,1]=4 68 B8R0.23 CC(C)C[C@H](N)C(=O)O 29817 [1,1,0,0,0,0|1,0,1]=4 69 B8R0.23 CC(C)C[C@H](N)C(=O)O 33065 [1,1,0,0,0,0|1,0,1]=4 70 B8R0.23 CC(C)C[C@H](O)C(=O)O 06277 [1,1,0,0,0,0|1,0,1]=4 71 B8R0.23 CC(C)[C@@H](N)CC(=O)O 31966 [1,1,0,0,0,0|1,0,1]=4 72 B8R0.23 CC(C)[C@H](N)CC(=O)O 12840 [1,1,0,0,0,0|1,0,1]=4 73 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 12752 [1,1,0,0,0,0|1,0,1]=4 74 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 31964 [1,1,0,0,0,0|1,0,1]=4 75 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 31965 [1,1,0,0,0,0|1,0,1]=4 76 B8R0.23 NC(=O)CC(N)C(=O)O 21823 [1,1,0,0,0,0|1,0,1]=4 77 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 00454 [1,1,0,0,0,0|1,0,1]=4 78 B8R0.23 NC(=O)C[C@H](N)C(=O)O 00026 [1,1,0,0,0,0|1,0,1]=4 79 B8R0.23 NC(=O)C[C@H](N)C(=O)O 00464 [1,1,0,0,0,0|1,0,1]=4 80 B8R0.23 NC(=O)[C@@H](N)CC(=O)O 04418 [1,1,0,0,0,0|1,0,1]=4 81 B8R0.23 NC(=O)[C@@H](N)CC(=O)O 05944 [1,1,0,0,0,0|1,0,1]=4 82 B10R0.98 CC(=O)NCC[C@H](N)C(=O)O 30484 [0,1,0,0,0,1|2,0,0]=4 83 B10R0.98 NC(CCCC(=O)O)C(=O)O 03290 [0,1,0,0,0,1|1,0,0]=3 84 B10R0.98 N[C@@H](CCCC(=O)O)C(=O)O 00364 [0,1,0,0,0,1|1,0,0]=3 85 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O 00629 [0,1,0,0,0,1|1,0,0]=3 86 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O 04071 [0,1,0,0,0,1|1,0,0]=3 87 B10R0.43 CC(C)(CCC(=O)O)C(=O)O 21647 [0,2,0,0,0,0|2,0,0]=4 88 B10R0.43 CC(N)(CCC(=O)O)C(=O)O 21353 [0,2,0,0,0,0|1,0,0]=3 89 B10R0.84 CN[C@@H](CCC(=O)O)C(=O)O 06345 [0,2,0,0,0,0|1,0,0]=3 90 B10R0.92 NC(CCS(=O)(=O)O)C(=O)O 21576 [0,2,0,0,0,0|2,0,0]=4 91 B10R0.93 N[C@@H](C[C@@H](O)C(=O)O)C(=O)O 07066 [0,2,0,0,0,0|1,0,0]=3 92 B10R0.93 N[C@@H](C[C@H](O)C(=O)O)C(=O)O 07065 [0,2,0,0,0,0|1,0,0]=3 93 B10R0.96 NC(=O)CC[C@H](N)CC(=O)O 12760 [0,2,0,0,0,0|1,0,1]=4 94 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O 12761 [0,2,0,0,0,0|0,0,1]=3 95 B10R0.96 N[C@H](CCC(=O)O)CC(=O)O 31967 [0,2,0,0,0,0|0,0,1]=3 96 B8R1.1 NCC1CCC(=O)N1 19074 [1,0,0,1,0,0|1,0,1]=4 97 B8R1.1 O=C1CC[C@@H](CO)N1 06624 [1,0,0,1,0,0|1,0,1]=4 98 B8R1.4 CC1=CC(=O)CCC1 26783 [1,0,0,1,0,0|1,0,1]=4 99 B8R1.4 O=C1CCCC(=O)C1 24452 [1,0,0,1,0,0|2,0,0]=4 100 B8R1.7 NC(=O)[C@@H]1C=CCN1 07037 [1,0,0,1,0,0|2,0,0]=4 101 B8R1.7 O=C(O)C1C=CCN1 07036 [1,0,0,1,0,0|1,0,0]=3 102 B8R1.7 O=C(O)C1CCCN1 01318 [1,0,0,1,0,0|1,0,1]=4 103 B8R1.7 O=C(O)C1CCNC1 17812 [1,0,0,1,0,0|1,0,1]=4 104 B8R1.7 O=C(O)[C@@H]1C=CCN1 02563 [1,0,0,1,0,0|1,0,0]=3 105 B8R1.7 O=C(O)[C@@H]1CCCN1 00256 [1,0,0,1,0,0|1,0,1]=4 106 B8R1.7 O=C(O)[C@@H]1CCCO1 30721 [1,0,0,1,0,0|1,0,1]=4 107 B8R1.7 O=C(O)[C@H]1CCCN1 00355 [1,0,0,1,0,0|1,0,1]=4 108 B8R1.7 O=C(O)[C@H]1CCCO1 30720 [1,0,0,1,0,0|1,0,1]=4 109 B10R1.13 N[C@H]1CC[C@@H](C(=O)O)CC1 24166 [0,0,0,1,0,1|0,0,2]=4 110 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 24210 [0,0,0,1,0,1|0,0,2]=4 111 B10R1.54 NC1CCN(CC(=O)O)C1 18264 [0,0,0,1,0,1|0,0,2]=4 112 B10R1.66 O=C(O)CCC1=CNC=N1 11073 [0,1,0,1,0,0|0,0,2]=4 113 B10R1.66 O=C(O)CCN1C=CN=C1 17197 [0,1,0,1,0,0|1,0,1]=4 114 B10R1.1 C=CCC1C=CC(=O)CC1 24303 [0,1,0,1,0,0|2,0,0]=4 115 B6R0.2 CC(N)CC(=O)O 21614 [1,0,0,0,1,0|0,0,1]=3 116 B6R0.2 C[C@@H](N)CC(=O)O 16636 [1,0,0,0,1,0|0,0,1]=3 117 B6R0.2 C[C@H](N)CC(=O)O 12762 [1,0,0,0,1,0|0,0,1]=3 118 B6R0.2 C[C@H](N)CC(=O)O 21056 [1,0,0,0,1,0|0,0,1]=3 119 B6R0.3 CC[C@@H](N)C(=O)O 00806 [0,0,0,0,2,0|0,0,2]=4 120 B6R0.3 CC[C@H](N)C(=O)O 01432 [0,0,0,0,2,0|0,0,2]=4 121 B6R0.3 NC(CCl)C(=O)O 06231 [0,0,0,0,2,0|1,0,1]=4 122 B6R0.3 NC(CF)C(=O)O 07044 [0,0,0,0,2,0|1,0,1]=4 123 B6R0.3 NC(CO)C(=O)O 00556 [0,0,0,0,2,0|1,0,1]=4 124 B6R0.3 NC(CS)C(=O)O 21500 [0,0,0,0,2,0|1,0,1]=4 125 B6R0.3 NC(CS)C(=O)O 21624 [0,0,0,0,2,0|1,0,1]=4 126 B6R0.3 NC(CS)C(=O)O 21654 [0,0,0,0,2,0|1,0,1]=4 127 B6R0.3 NCC(N)C(=O)O 21559 [0,0,0,0,2,0|1,0,1]=4 128 B6R0.3 NC[C@@H](N)C(=O)O 05645 [0,0,0,0,2,0|1,0,1]=4 129 B6R0.3 NC[C@H](N)C(=O)O 01314 [0,0,0,0,2,0|1,0,1]=4 130 B6R0.3 N[C@@H](CCl)C(=O)O 06226 [0,0,0,0,2,0|1,0,1]=4 131 B6R0.3 N[C@@H](CCl)C(=O)O 06227 [0,0,0,0,2,0|1,0,1]=4 132 B6R0.3 N[C@@H](CO)C(=O)O 00279 [0,0,0,0,2,0|1,0,1]=4 133 B6R0.3 N[C@@H](CS)C(=O)O 00085 [0,0,0,0,2,0|1,0,1]=4 134 B6R0.3 N[C@@H](CS)C(=O)O 00087 [0,0,0,0,2,0|1,0,1]=4 135 B6R0.3 N[C@@H](CS)C(=O)O 00437 [0,0,0,0,2,0|1,0,1]=4 136 B6R0.3 N[C@@H](CS)C(=O)O 24758 [0,0,0,0,2,0|1,0,1]=4 137 B6R0.3 N[C@@H](CS)C(=O)O 31108 [0,0,0,0,2,0|1,0,1]=4 138 B6R0.3 N[C@H](CCl)C(=O)O 06229 [0,0,0,0,2,0|1,0,1]=4 139 B6R0.3 N[C@H](CO)C(=O)O 00262 [0,0,0,0,2,0|1,0,1]=4 140 B6R0.3 N[C@H](CS)C(=O)O 00086 [0,0,0,0,2,0|1,0,1]=4 141 B6R0.3 N[C@H](CS)C(=O)O 21754 [0,0,0,0,2,0|1,0,1]=4