0 B5R0.1 CC(O)CCO D10695 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.1 CCCC(=O)[O-] D08998 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.1 CCOC(C)=O D02319 [0,0,0,0,0,0|0,1,0]=1 3 B5R0.1 CN(C)CCO D07777 [0,0,0,0,0,0|4,0,0]=4 4 B5R0.1 CN(C)CCS D03376 [0,0,0,0,0,0|4,0,0]=4 5 B5R0.1 NCCC(=O)O D07561 [0,0,0,0,0,0|3,0,0]=3 6 B4R0.1 C=CC(=O)O D03392 [1,0,0,0,0,0|1,0,2]=4 7 B4R0.1 C=CC(=O)O D03393 [1,0,0,0,0,0|1,0,2]=4 8 B4R0.1 C=CC(=O)O D03394 [1,0,0,0,0,0|1,0,2]=4 9 B4R0.1 C=CC(=O)O D03395 [1,0,0,0,0,0|1,0,2]=4 10 B4R0.1 C=CC(=O)O D03396 [1,0,0,0,0,0|1,0,2]=4 11 B4R0.1 C=CC(=O)O D03397 [1,0,0,0,0,0|1,0,2]=4 12 B4R0.1 CC(=O)NO D00220 [1,0,0,0,0,0|2,0,0]=3 13 B4R0.1 CC(=O)OO D03467 [1,0,0,0,0,0|1,1,0]=3 14 B4R0.1 CC(O)CO D00078 [1,0,0,0,0,0|1,0,2]=4 15 B4R0.1 CCC(=O)O D02310 [1,0,0,0,0,0|1,0,0]=2 16 B4R0.1 CCC(=O)[O-] D05872 [1,0,0,0,0,0|1,0,0]=2 17 B4R0.1 CCC(=O)[O-] D08440 [1,0,0,0,0,0|1,0,0]=2 18 B4R0.1 NC(=O)NO D00341 [1,0,0,0,0,0|3,0,0]=4 19 B4R0.1 NCC(=O)O D00011 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 NCC(=O)[O-] D08016 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 O=C(O)CCl D07677 [1,0,0,0,0,0|2,0,0]=3 22 B4R0.1 O=S(O)C[O-] D05861 [1,0,0,0,0,0|3,0,0]=4 23 B4R0.1 [*]CC([*])C D05545 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.2 CCCCO D03200 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.2 CCOCC D01772 [1,0,0,0,0,0|0,1,1]=3 26 B4R0.2 COCCO D05554 [1,0,0,0,0,0|3,0,0]=4 27 B6R0.1 CNC(=S)NCO D07426 [0,1,0,0,0,0|2,1,0]=4 28 B6R0.2 CC(=O)CC(C)C D04989 [0,1,0,0,0,0|1,0,0]=2 29 B6R0.2 CC(C)CC(N)=O D04637 [0,1,0,0,0,0|2,0,0]=3 30 B6R0.2 CC(C)NC(C)C D01816 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.2 CC(C)[NH2+]C(C)C D07842 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.3 N[C@@H](CO)C(=O)O D00016 [0,1,0,0,0,0|3,0,0]=4 33 B6R0.3 N[C@@H](CS)C(=O)O D00026 [0,1,0,0,0,0|3,0,0]=4 34 B6R0.3 N[C@@H](CS)C(=O)O D02326 [0,1,0,0,0,0|3,0,0]=4 35 B6R0.4 NCCCC(=O)O D00058 [0,1,0,0,0,0|2,0,0]=3 36 B6R0.4 O=C([O-])CCCO D05866 [0,1,0,0,0,0|2,0,0]=3 37 B3R0.1 CCCC D03186 [2,0,0,0,0,0|0,0,1]=3 38 B3R0.2 CC(=O)O D00010 [2,0,0,0,0,0|0,1,0]=3 39 B3R0.2 CC(=O)[O-] D00931 [2,0,0,0,0,0|0,1,0]=3 40 B3R0.2 CC(=O)[O-] D01154 [2,0,0,0,0,0|0,1,0]=3 41 B3R0.2 CC(=O)[O-] D01779 [2,0,0,0,0,0|0,1,0]=3 42 B3R0.2 CC(=O)[O-] D01945 [2,0,0,0,0,0|0,1,0]=3 43 B3R0.2 CC(=O)[O-] D02257 [2,0,0,0,0,0|0,1,0]=3 44 B3R0.2 CC(=O)[O-] D03611 [2,0,0,0,0,0|0,1,0]=3 45 B3R0.2 CC(=O)[O-] D06408 [2,0,0,0,0,0|0,1,0]=3 46 B3R0.2 CC(=O)[O-] D08134 [2,0,0,0,0,0|0,1,0]=3 47 B3R0.2 CC(C)=O D02311 [2,0,0,0,0,0|0,0,0]=2 48 B3R0.2 CC(C)C D04623 [2,0,0,0,0,0|1,0,1]=4 49 B3R0.2 CC(C)N D04609 [2,0,0,0,0,0|1,0,1]=4 50 B3R0.2 CC(C)O D00137 [2,0,0,0,0,0|0,0,2]=4 51 B3R0.2 CS(C)=O D01043 [2,0,0,0,0,0|1,0,0]=3 52 B3R0.2 C[11C](=O)[O-] D05850 [2,0,0,0,0,0|0,1,0]=3 53 B3R0.2 NC(=O)[O-] D02919 [2,0,0,0,0,0|1,1,0]=4 54 B3R0.2 NC(N)=O D00023 [2,0,0,0,0,0|2,0,0]=4 55 B3R0.2 NC(N)=O D03383 [2,0,0,0,0,0|2,0,0]=4 56 B3R0.2 N[13C](N)=O D01749 [2,0,0,0,0,0|2,0,0]=4 57 B3R0.2 N[14C](N)=O D10496 [2,0,0,0,0,0|2,0,0]=4 58 B3R0.2 O=C([O-])O D01203 [2,0,0,0,0,0|1,1,0]=4 59 B3R0.2 O=C([O-])O D02077 [2,0,0,0,0,0|1,1,0]=4 60 B3R0.2 O=C([O-])[O-] D00801 [2,0,0,0,0,0|1,1,0]=4 61 B3R0.2 O=C([O-])[O-] D00932 [2,0,0,0,0,0|1,1,0]=4 62 B3R0.2 O=C([O-])[O-] D01446 [2,0,0,0,0,0|1,1,0]=4 63 B3R0.2 O=C([O-])[O-] D01780 [2,0,0,0,0,0|1,1,0]=4 64 B3R0.2 O=C([O-])[O-] D02038 [2,0,0,0,0,0|1,1,0]=4 65 B3R0.2 O=C([O-])[O-] D02821 [2,0,0,0,0,0|1,1,0]=4 66 B3R0.2 O=C([O-])[O-] D02844 [2,0,0,0,0,0|1,1,0]=4 67 B3R0.2 O=C([O-])[O-] D04667 [2,0,0,0,0,0|1,1,0]=4 68 B3R0.2 O=C([O-])[O-] D05283 [2,0,0,0,0,0|1,1,0]=4 69 B3R0.2 O=[13C]([O-])[O-] D10802 [2,0,0,0,0,0|1,1,0]=4 70 B5R0.3 O=C(CO)CO D07841 [1,1,0,0,0,0|1,0,0]=3 71 B5R0.3 [*]CC(=O)O[*] D05557 [1,1,0,0,0,0|1,1,0]=4 72 B5R0.4 CCC(C)(C)O D02931 [1,1,0,0,0,0|0,0,2]=4 73 B5R0.5 CC(O)C(=O)O D00111 [1,1,0,0,0,0|1,0,0]=3 74 B5R0.5 CC(O)C(=O)[O-] D00936 [1,1,0,0,0,0|1,0,0]=3 75 B5R0.5 CC(O)C(=O)[O-] D02183 [1,1,0,0,0,0|1,0,0]=3 76 B5R0.5 CC(O)C(=O)[O-] D02254 [1,1,0,0,0,0|1,0,0]=3 77 B5R0.5 CC(O)C(=O)[O-] D02920 [1,1,0,0,0,0|1,0,0]=3 78 B5R0.5 C[C@H](N)C(=O)O D00012 [1,1,0,0,0,0|1,0,0]=3 79 B5R0.5 O=C([O-])C(Cl)Cl D05857 [1,1,0,0,0,0|2,0,0]=4 80 B7R0.2 NCC(O)CC(=O)O D00174 [0,2,0,0,0,0|2,0,0]=4 81 B7R0.10 COC(=O)[C@@H](N)CS D01574 [0,2,0,0,0,0|2,0,0]=4 82 B7R0.10 COC(=O)[C@@H](N)CS D08164 [0,2,0,0,0,0|2,0,0]=4 83 B7R0.16 CC(C)[C@H](N)C(=O)O D00039 [0,2,0,0,0,0|2,0,0]=4 84 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O D00041 [0,2,0,0,0,0|2,0,0]=4 85 B7R0.4 [*]C(=O)OCCOC D02748 [0,2,0,0,0,0|1,1,0]=4 86 B7R0.6 CC(=O)CCC(=O)[O-] D03298 [0,2,0,0,0,0|1,0,1]=4 87 B5R1.2 O=C1CCO1 D05630 [1,0,0,1,0,0|0,1,0]=3 88 B7R1.2 CC1COC(=O)O1 D05633 [0,1,0,1,0,0|0,1,0]=3 89 B7R1.2 O=C1CCC(=O)N1 D08532 [0,1,0,1,0,0|1,0,1]=4 90 B7R1.4 N[C@H]1CONC1=O D04706 [0,1,0,1,0,0|2,0,0]=4 91 B7R1.4 [C@@H]1(N)CONC1=O D00877 [0,1,0,1,0,0|2,0,0]=4