0 B8R0.2 CCC(C)C(=O)C(=O)O M13252 [0,0,0,0,0,0|1,0,1]=2 1 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O A6306 [0,0,0,0,0,0|0,0,0]=0 2 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O H12777 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.2 CCC(N)CC(=O)O A14449 [1,0,0,0,0,0|1,0,0]=2 4 B7R0.2 CCC(N)CC(=O)O A18198 [1,0,0,0,0,0|1,0,0]=2 5 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [1,0,0,0,0,0|1,0,0]=2 6 B7R0.2 CC[C@H](C)CC(=O)O M13871 [1,0,0,0,0,0|0,0,0]=1 7 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [1,0,0,0,0,0|2,0,0]=3 8 B7R0.2 N[C@H](CO)CC(=O)O A12916 [1,0,0,0,0,0|2,0,0]=3 9 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [1,0,0,0,0,0|2,0,0]=3 10 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [1,0,0,0,0,0|2,0,0]=3 11 B7R0.5 C=CC[C@H](N)C(=O)O A15402 [1,0,0,0,0,0|0,0,2]=3 12 B7R0.5 CCCC(N)C(=O)O N4933 [1,0,0,0,0,0|0,0,0]=1 13 B7R0.5 CCC[C@@H](N)C(=O)O N11127 [1,0,0,0,0,0|0,0,0]=1 14 B7R0.5 CCC[C@H](N)C(=O)O N11126 [1,0,0,0,0,0|0,0,0]=1 15 B7R0.5 CCC[C@H](N)C(=O)O N11126 [1,0,0,0,0,0|0,0,0]=1 16 B7R0.5 NCCC(N)C(=O)O D14772 [1,0,0,0,0,0|1,0,0]=2 17 B7R0.5 NCCC(O)C(=O)O H6206 [1,0,0,0,0,0|2,0,0]=3 18 B7R0.5 NCCC(O)C(=O)O H6206 [1,0,0,0,0,0|2,0,0]=3 19 B7R0.5 NCC[C@H](O)C(=O)O A7207 [1,0,0,0,0,0|2,0,0]=3 20 B7R0.5 N[C@@H](CCO)C(=O)O H5147 [1,0,0,0,0,0|1,0,0]=2 21 B7R0.5 N[C@H](CCO)C(=O)O A6105 [1,0,0,0,0,0|1,0,0]=2 22 B7R0.5 N[C@H](CCO)C(=O)O A6105 [1,0,0,0,0,0|1,0,0]=2 23 B7R0.5 [NH3+]C(CCBr)C(=O)O A12763 [1,0,0,0,0,0|1,0,1]=3 24 B7R0.10 CC(CCl)\C(N)=N/O C13725 [1,0,0,0,0,0|2,0,1]=4 25 B7R0.16 CC(C)[C@@H](Br)C(=O)O B8237 [1,0,0,0,0,0|1,0,0]=2 26 B7R0.16 CC(C)[C@@H](N)C(=O)O V6098 [1,0,0,0,0,0|0,0,0]=1 27 B7R0.16 CC(C)[C@H](Br)C(=O)O B8238 [1,0,0,0,0,0|1,0,0]=2 28 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [1,0,0,0,0,0|1,0,0]=2 29 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [1,0,0,0,0,0|1,0,0]=2 30 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [1,0,0,0,0,0|1,0,0]=2 31 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [1,0,0,0,0,0|1,0,0]=2 32 B9R1.37 CC1=C(O)C(=O)OC1C D6964 [0,0,0,1,0,0|1,0,2]=4 33 B9R1.41 CC1CNCC1C(=O)O M13281 [0,0,0,1,0,0|2,0,0]=3 34 B9R1.41 NC1CCCC1C(=O)O A14514 [0,0,0,1,0,0|2,0,0]=3 35 B9R1.41 NC1CNCC1C(=O)O A13448 [0,0,0,1,0,0|3,0,0]=4 36 B9R1.41 N[C@@H]1CCC[C@@H]1C(=O)O A3768 [0,0,0,1,0,0|2,0,0]=3 37 B9R0.23 COC(=O)[C@@H](N)CC(=O)O A6325 [0,0,0,0,0,1|2,0,1]=4 38 B9R0.42 COC(=O)C[C@H](N)C(=O)O A8339 [0,0,0,0,0,1|2,0,1]=4 39 B6R0.1 CCCC(N)CO A18883 [2,0,0,0,0,0|0,0,1]=3 40 B6R0.1 CCC\C(N)=N/O H14022 [2,0,0,0,0,0|1,0,1]=4 41 B6R0.1 COCC(N)CO A15709 [2,0,0,0,0,0|1,0,1]=4 42 B6R0.2 C(C(=O)O)N(C)C D18801 [2,0,0,0,0,0|1,0,0]=3 43 B6R0.2 CC(C)=CC(=O)O D18784 [2,0,0,0,0,0|0,0,2]=4 44 B6R0.2 CC(C)CC(=N)N M13844 [2,0,0,0,0,0|2,0,0]=4 45 B6R0.4 CCCCB(O)O B0514 [2,0,0,0,0,0|1,0,1]=4 46 B6R0.4 NCCCC(=O)O A19243 [2,0,0,0,0,0|1,0,0]=3 47 B6R0.4 O=C(Cl)CCCCl C18875 [2,0,0,0,0,0|2,0,0]=4 48 B6R0.3 CC(C)[C@@H](N)CO A5893 [2,0,0,0,0,0|0,0,1]=3 49 B6R0.3 CC(C)[C@H](N)CO V2118 [2,0,0,0,0,0|0,0,1]=3 50 B6R0.3 CC(C)[C@H](N)CO V2118 [2,0,0,0,0,0|0,0,1]=3 51 B6R0.3 CC(C)\C(N)=N\O H12994 [2,0,0,0,0,0|1,0,1]=4 52 B6R0.3 CCC(C)C(=N)N M13845 [2,0,0,0,0,0|1,0,1]=4 53 B6R0.3 CCC(N)C(=O)O A2780 [2,0,0,0,0,0|0,0,0]=2 54 B6R0.3 CC[C@H](N)C(=O)O H17729 [2,0,0,0,0,0|0,0,0]=2 55 B6R0.3 CC[C@H](N)C(N)=O A3220 [2,0,0,0,0,0|1,0,0]=3 56 B6R0.3 CC[C@H](N)C(N)=O A3220 [2,0,0,0,0,0|1,0,0]=3 57 B6R0.3 NCC(N)C(=O)O D14331 [2,0,0,0,0,0|1,0,0]=3 58 B6R0.3 NCC(N)C(=O)O D14332 [2,0,0,0,0,0|1,0,0]=3 59 B6R0.3 NC[C@H](N)C(=O)O A18206 [2,0,0,0,0,0|1,0,0]=3 60 B6R0.3 NC[C@H](O)C(=O)O I4023 [2,0,0,0,0,0|2,0,0]=4 61 B6R0.3 N[C@@H](CS)C(=O)O C0937 [2,0,0,0,0,0|1,0,0]=3 62 B6R0.3 N[C@@H](CS)C(=O)O C0937 [2,0,0,0,0,0|1,0,0]=3 63 B6R0.3 N[C@@H](CS)C(=O)O C2088 [2,0,0,0,0,0|1,0,0]=3 64 B6R0.3 N[C@@H](CS)C(=O)O C2088 [2,0,0,0,0,0|1,0,0]=3 65 B6R0.3 N[C@H](CO)C(=O)O S5985 [2,0,0,0,0,0|1,0,0]=3 66 B6R0.3 N[C@H](CS)C(=O)O C6089 [2,0,0,0,0,0|1,0,0]=3 67 B8R0.5 C=CC[C@H](N)CC(=O)O A15403 [1,1,0,0,0,0|1,0,1]=4 68 B8R0.5 CCCC(N)CC(=O)O A14453 [1,1,0,0,0,0|1,0,0]=3 69 B8R0.23 C=C(C)C(N)CC(=O)O A14655 [1,1,0,0,0,0|1,0,1]=4 70 B8R0.23 CC(=O)C(N)CC(=O)O A14659 [1,1,0,0,0,0|1,0,1]=4 71 B8R0.3 COC(=O)C(Br)CCBr M18995 [1,1,0,0,0,0|2,0,0]=4 72 B8R0.3 COC(=O)C(Br)CCBr M18995 [1,1,0,0,0,0|2,0,0]=4 73 B8R0.3 COC(=O)C(N)CCBr M13176 [1,1,0,0,0,0|1,0,0]=3 74 B8R0.3 COC(=O)[C@@H](N)CCBr M13187 [1,1,0,0,0,0|1,0,0]=3 75 B8R0.8 CCCCC(C)C(=O)Cl M12954 [1,1,0,0,0,0|2,0,0]=4 76 B8R0.8 CSCC[C@@H](N)C(=O)O M6093 [1,1,0,0,0,0|0,0,0]=2 77 B8R0.8 NCCC[C@@H](N)C(=O)O O11124 [1,1,0,0,0,0|0,0,0]=2 78 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [1,1,0,0,0,0|0,0,0]=2 79 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [1,1,0,0,0,0|0,0,0]=2 80 B8R0.8 NCCC[C@H](N)C(=O)O O2148 [1,1,0,0,0,0|0,0,0]=2 81 B8R0.8 [C@@H](N)(CCSC)C(=O)O M1841 [1,1,0,0,0,0|0,0,0]=2 82 B8R0.12 CCC[C@@](C)(N)C(=O)O A15416 [1,1,0,0,0,0|0,0,0]=2 83 B8R0.27 CC(C)(C)C(N)C(=O)O B17745 [1,1,0,0,0,0|0,0,0]=2 84 B8R0.27 CC(C)(F)C(N)C(=O)O F13409 [1,1,0,0,0,0|0,0,0]=2 85 B8R0.27 CC(F)(F)C(N)C(=O)O A14131 [1,1,0,0,0,0|1,0,0]=3 86 B10R0.144 COC(OC)C(N)CC(=O)O A14678 [0,1,0,0,0,1|1,0,0]=3 87 B8R1.43 NCC1CC1C(=O)O A12911 [1,0,0,1,0,0|1,0,0]=3 88 B8R1.5 N[C@H]1CCCNC1=O A18130 [1,0,0,1,0,0|1,0,0]=3 89 B8R1.7 NC(=O)[C@@H]1CCCN1 P2995 [1,0,0,1,0,0|1,0,0]=3 90 B8R1.7 O=C(O)C1CCCN1 P6294 [1,0,0,1,0,0|0,0,0]=2 91 B8R1.7 O=C(O)C1CCNC1 P12835 [1,0,0,1,0,0|2,0,0]=4 92 B8R1.7 O=C(O)C1CCOC1 T15197 [1,0,0,1,0,0|2,0,0]=4 93 B8R1.7 O=C(O)[C@@H]1CCCO1 T3062 [1,0,0,1,0,0|1,0,0]=3 94 B8R1.7 O=C(O)[C@@H]1CSCN1 T17736 [1,0,0,1,0,0|1,0,0]=3 95 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [1,0,0,1,0,0|0,0,0]=2 96 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [1,0,0,1,0,0|0,0,0]=2 97 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [1,0,0,1,0,0|1,0,0]=3 98 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [1,0,0,1,0,0|1,0,0]=3 99 B8R1.54 N[C@H](C(=O)O)C1CC1 A12813 [1,0,0,1,0,0|0,0,0]=2 100 B8R1.78 NC1(C(=O)O)CCC1 A12906 [1,0,0,1,0,0|0,0,0]=2 101 B8R1.78 O=C(O)C1(O)CCC1 H17067 [1,0,0,1,0,0|1,0,0]=3 102 B8R1.38 N\C(=N/O)C1CCC1 H13014 [1,0,0,1,0,0|1,0,1]=4 103 B8R1.77 CC1(C)CC1C(=O)O D2248 [1,0,0,1,0,0|1,0,0]=3 104 B8R1.77 CC1(C)C[C@@H]1C(=O)O T7829 [1,0,0,1,0,0|1,0,0]=3 105 B8R1.77 CC1(C)C[C@@H]1C(N)=O D2247 [1,0,0,1,0,0|2,0,0]=4 106 B10R1.64 CC1CCCC1CC(=O)O M13870 [0,0,0,1,0,1|1,0,0]=3 107 B10R1.64 NC1CCCC1CC(=O)O A12909 [0,0,0,1,0,1|2,0,0]=4 108 B10R1.266 NC(CC(=O)O)C1CCC1 A15248 [0,0,0,1,0,1|0,0,0]=2 109 B10R1.266 NC(CC(=O)O)C1CCC1 A15422 [0,0,0,1,0,1|0,0,0]=2 110 B10R1.113 CC1CCCC(C(=O)O)N1 M7284 [0,0,0,1,0,1|1,0,0]=3 111 B10R1.23 NC(C(=O)O)C1CCNC1 A15415 [0,1,0,1,0,0|0,0,0]=2 112 B10R1.23 NC(C(=O)O)C1CCOC1 A15398 [0,1,0,1,0,0|0,0,0]=2 113 B10R1.23 N[C@@H](C(=O)O)C1CCCC1 A15405 [0,1,0,1,0,0|0,0,0]=2 114 B10R1.34 O=C1O[C@H](CO)[C@@H](O)[C@H]1O R11766 [0,1,0,1,0,0|2,0,0]=4 115 B10R1.61 CC1CNCCC1C(=O)O M12883 [0,1,0,1,0,0|1,0,0]=3 116 B10R1.61 CN1CCNCC1C(=O)O M19106 [0,1,0,1,0,0|1,0,0]=3 117 B10R1.61 CN1CCNCC1C(=O)O M19106 [0,1,0,1,0,0|1,0,0]=3 118 B10R1.61 NC1CCCCC1C(=O)O A12769 [0,1,0,1,0,0|2,0,0]=4 119 B10R1.39 O=C(O)C1CNCC1CO H14025 [0,1,0,1,0,0|1,0,0]=3 120 B10R1.128 CC1(C)CNCC1C(=O)O D13757 [0,1,0,1,0,0|2,0,0]=4