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[1,0,0,0,0,0|2,0,0]=3 35 B7R0.6 CC(=O)CNC(C)=O O12675 [1,0,0,0,0,0|3,0,0]=4 36 B9R0.23 COC(=O)[C@@H](N)CC(=O)O A6325 [0,1,0,0,0,0|1,0,0]=2 37 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O A1273 [0,1,0,0,0,0|2,1,0]=4 38 B9R0.42 COC(=O)C[C@H](N)C(=O)O A8339 [0,1,0,0,0,0|1,0,0]=2 39 B9R0.57 NC(CS(=O)(=O)O)C(=O)O C15048 [0,1,0,0,0,0|2,0,0]=3 40 B9R0.79 O=C(O)C(O)C(O)C(=O)O D7389 [0,1,0,0,0,0|0,0,0]=1 41 B9R0.79 O=C(O)C(S)C(S)C(=O)O D1120 [0,1,0,0,0,0|0,1,0]=2 42 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O M5642 [0,1,0,0,0,0|0,0,0]=1 43 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O D5955 [0,1,0,0,0,0|0,0,0]=1 44 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O M11272 [0,1,0,0,0,0|0,0,0]=1 45 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O D6020 [0,1,0,0,0,0|0,1,0]=2 46 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 H2190 [0,0,0,1,0,0|2,0,1]=4 47 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 H2190 [0,0,0,1,0,0|2,0,1]=4 48 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H12478 [0,0,0,1,0,0|2,0,1]=4 49 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H12478 [0,0,0,1,0,0|2,0,1]=4 50 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H7112 [0,0,0,1,0,0|2,0,1]=4 51 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 A2497 [0,0,0,1,0,0|2,0,1]=4 52 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 A2497 [0,0,0,1,0,0|2,0,1]=4 53 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 H7114 [0,0,0,1,0,0|2,0,1]=4 54 B9R1.35 O=C1CCC(C(=O)O)N1 P19419 [0,0,0,1,0,0|3,0,0]=4 55 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 P2914 [0,0,0,1,0,0|3,0,0]=4 56 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 P2914 [0,0,0,1,0,0|3,0,0]=4 57 B9R1.35 O=C1N[C@H](C(=O)O)CS1 O5524 [0,0,0,1,0,0|2,1,0]=4 58 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [0,0,0,0,1,0|2,0,1]=4 59 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,0,0,0,1,0|2,0,1]=4 60 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,0,0,0,1,0|2,0,1]=4 61 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,0,0,0,1,0|2,0,1]=4 62 B9R0.7 NC(=O)CC[C@H](N)C(=O)O G1257 [0,0,0,0,0,1|2,0,0]=3 63 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O G3122 [0,0,0,0,0,1|1,0,0]=2 64 B9R0.7 N[C@H](CCC(=O)O)C(=O)O G6090 [0,0,0,0,0,1|1,0,0]=2 65 B6R0.1 OCC[C@@H](O)CO B7203 [2,0,0,0,0,0|0,0,2]=4 66 B6R0.4 NCCCC(=O)O A19243 [2,0,0,0,0,0|1,0,1]=4 67 B6R0.3 CCC(N)C(=O)O A2780 [2,0,0,0,0,0|1,0,1]=4 68 B6R0.3 CC[C@H](N)C(=O)O H17729 [2,0,0,0,0,0|1,0,1]=4 69 B6R0.3 NCC(N)C(=O)O D14331 [2,0,0,0,0,0|2,0,0]=4 70 B6R0.3 NCC(N)C(=O)O D14332 [2,0,0,0,0,0|2,0,0]=4 71 B6R0.3 NC[C@H](N)C(=O)O A18206 [2,0,0,0,0,0|2,0,0]=4 72 B6R0.3 NC[C@H](O)C(=O)O I4023 [2,0,0,0,0,0|1,0,0]=3 73 B6R0.3 N[C@@H](CS)C(=O)O C0937 [2,0,0,0,0,0|1,1,0]=4 74 B6R0.3 N[C@@H](CS)C(=O)O C0937 [2,0,0,0,0,0|1,1,0]=4 75 B6R0.3 N[C@@H](CS)C(=O)O C2088 [2,0,0,0,0,0|1,1,0]=4 76 B6R0.3 N[C@@H](CS)C(=O)O C2088 [2,0,0,0,0,0|1,1,0]=4 77 B6R0.3 N[C@H](CO)C(=O)O S5985 [2,0,0,0,0,0|1,0,0]=3 78 B6R0.3 N[C@H](CS)C(=O)O C6089 [2,0,0,0,0,0|1,1,0]=4 79 B8R0.5 C=CC[C@H](N)CC(=O)O A15403 [1,1,0,0,0,0|2,0,0]=4 80 B8R0.3 O=CC[C@H](O)[C@H](O)CO D2625 [1,1,0,0,0,0|0,0,2]=4 81 B8R0.9 NCC(=O)CCC(=O)O A4094 [1,1,0,0,0,0|1,0,0]=3 82 B8R0.9 NCC(=O)CCC(=O)O A4094 [1,1,0,0,0,0|1,0,0]=3 83 B8R0.9 NCC(=O)NCC(=O)O G0812 [1,1,0,0,0,0|2,0,0]=4 84 B8R0.37 CC(C)(C(=O)O)C(=O)O D2520 [0,1,0,0,1,0|1,0,0]=3 85 B10R0.43 C[C@@](N)(CCC(=O)O)C(=O)O A7507 [0,1,0,0,0,1|1,0,0]=3 86 B10R0.57 COC(=O)[C@@H](N)CCC(=O)O G6326 [0,1,0,0,0,1|1,0,0]=3 87 B10R0.57 COC(=O)[C@@H](N)CCC(N)=O G8874 [0,1,0,0,0,1|2,0,0]=4 88 B10R0.57 COC(=O)[C@H](N)CCC(N)=O G8875 [0,1,0,0,0,1|2,0,0]=4 89 B8R1.18 C=C1CC(=O)OC1=O I0486 [1,0,0,1,0,0|1,0,1]=4 90 B8R1.18 N[C@@H]1CC(=O)OC1=O A18191 [1,0,0,1,0,0|1,0,0]=3 91 B8R1.7 O=C(O)C1CC=CC1 C3045 [1,0,0,1,0,0|2,0,0]=4 92 B8R1.7 O=C(O)C1CCOC1 T15197 [1,0,0,1,0,0|1,0,1]=4 93 B8R1.7 O=C(O)[C@@H]1CCCO1 T3062 [1,0,0,1,0,0|1,0,1]=4 94 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [1,0,0,1,0,0|1,0,1]=4 95 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [1,0,0,1,0,0|1,0,1]=4 96 B8R1.23 O=C1CC(C(=O)O)C1 O11072 [1,0,0,1,0,0|1,0,0]=3 97 B8R1.78 O=C(O)C1(O)CCC1 H17067 [1,0,0,1,0,0|1,0,1]=4 98 B8R0.28 C=C(Cl)CCCC(=O)O C15670 [1,0,0,0,0,1|2,0,0]=4 99 B8R0.28 O=C(O)CCCC(=O)O G18793 [1,0,0,0,0,1|0,0,0]=2 100 B10R0.96 NC(CCC(=O)O)CC(=O)O A18193 [0,0,0,0,0,2|1,0,0]=3 101 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O S0868 [0,0,0,0,0,2|1,0,0]=3 102 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O S0868 [0,0,0,0,0,2|1,0,0]=3 103 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O A2149 [0,0,0,0,0,2|1,0,0]=3 104 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O A2149 [0,0,0,0,0,2|1,0,0]=3 105 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O A7505 [0,0,0,0,0,2|1,0,0]=3