0 B5R0.5 CC(O)C(=O)O D00111 [0,0,0,0,0,0|0,1,0]=1 1 B5R0.5 CC(O)C(=O)[O-] D00936 [0,0,0,0,0,0|0,1,1]=2 2 B5R0.5 CC(O)C(=O)[O-] D02183 [0,0,0,0,0,0|0,1,1]=2 3 B5R0.5 CC(O)C(=O)[O-] D02254 [0,0,0,0,0,0|0,1,1]=2 4 B5R0.5 CC(O)C(=O)[O-] D02920 [0,0,0,0,0,0|0,1,1]=2 5 B5R0.5 C[C@H](N)C(=O)O D00012 [0,0,0,0,0,0|1,0,0]=1 6 B5R0.5 O=C([O-])C(=O)[O-] D07103 [0,0,0,0,0,0|1,1,2]=4 7 B5R0.5 O=C([O-])C(Cl)Cl D05857 [0,0,0,0,0,0|2,0,1]=3 8 B4R0.1 C=CC(=O)O D03392 [1,0,0,0,0,0|0,0,2]=3 9 B4R0.1 C=CC(=O)O D03393 [1,0,0,0,0,0|0,0,2]=3 10 B4R0.1 C=CC(=O)O D03394 [1,0,0,0,0,0|0,0,2]=3 11 B4R0.1 C=CC(=O)O D03395 [1,0,0,0,0,0|0,0,2]=3 12 B4R0.1 C=CC(=O)O D03396 [1,0,0,0,0,0|0,0,2]=3 13 B4R0.1 C=CC(=O)O D03397 [1,0,0,0,0,0|0,0,2]=3 14 B4R0.1 CC(=O)NO D00220 [1,0,0,0,0,0|1,1,1]=4 15 B4R0.1 CC(=O)OO D03467 [1,0,0,0,0,0|1,1,1]=4 16 B4R0.1 CC(O)CO D00078 [1,0,0,0,0,0|0,1,1]=3 17 B4R0.1 CCC(=O)O D02310 [1,0,0,0,0,0|0,0,0]=1 18 B4R0.1 CCC(=O)[O-] D05872 [1,0,0,0,0,0|0,0,1]=2 19 B4R0.1 CCC(=O)[O-] D08440 [1,0,0,0,0,0|0,0,1]=2 20 B4R0.1 NC(=O)NO D00341 [1,0,0,0,0,0|2,1,0]=4 21 B4R0.1 NCC(=O)O D00011 [1,0,0,0,0,0|1,0,0]=2 22 B4R0.1 NCC(=O)[O-] D08016 [1,0,0,0,0,0|1,0,1]=3 23 B4R0.1 O=C(O)CCl D07677 [1,0,0,0,0,0|1,0,0]=2 24 B4R0.1 O=S(O)C[O-] D05861 [1,0,0,0,0,0|1,1,0]=3 25 B4R0.1 [*]CC([*])C D05545 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.1 [*]CC([*])O D02320 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.3 N[C@@H](CO)C(=O)O D00016 [0,1,0,0,0,0|1,0,0]=2 28 B6R0.3 N[C@@H](CS)C(=O)O D00026 [0,1,0,0,0,0|1,0,0]=2 29 B6R0.3 N[C@@H](CS)C(=O)O D02326 [0,1,0,0,0,0|1,0,0]=2 30 B6R0.7 O=C(O)C(Cl)(Cl)Cl D08633 [0,1,0,0,0,0|2,0,0]=3 31 B6R0.2 CC(=O)CC(C)C D04989 [0,0,0,0,0,1|2,0,0]=3 32 B6R0.2 CC(C)CC(N)=O D04637 [0,0,0,0,0,1|2,0,0]=3 33 B3R0.1 CCCC D03186 [2,0,0,0,0,0|1,0,1]=4 34 B3R0.1 NCCO D05074 [2,0,0,0,0,0|1,0,1]=4 35 B3R0.1 NCCS D03634 [2,0,0,0,0,0|1,0,1]=4 36 B3R0.1 NCCS D03635 [2,0,0,0,0,0|1,0,1]=4 37 B3R0.1 OCCO D03370 [2,0,0,0,0,0|0,1,1]=4 38 B3R0.1 OCCO D06418 [2,0,0,0,0,0|0,1,1]=4 39 B3R0.1 OCCO D06419 [2,0,0,0,0,0|0,1,1]=4 40 B3R0.1 OCCO D06420 [2,0,0,0,0,0|0,1,1]=4 41 B3R0.1 OCCO D06421 [2,0,0,0,0,0|0,1,1]=4 42 B3R0.1 OCCO D06422 [2,0,0,0,0,0|0,1,1]=4 43 B3R0.1 OCCO D06423 [2,0,0,0,0,0|0,1,1]=4 44 B3R0.2 CC(=O)O D00010 [2,0,0,0,0,0|0,0,0]=2 45 B3R0.2 CC(=O)[O-] D00931 [2,0,0,0,0,0|0,0,1]=3 46 B3R0.2 CC(=O)[O-] D01154 [2,0,0,0,0,0|0,0,1]=3 47 B3R0.2 CC(=O)[O-] D01779 [2,0,0,0,0,0|0,0,1]=3 48 B3R0.2 CC(=O)[O-] D01945 [2,0,0,0,0,0|0,0,1]=3 49 B3R0.2 CC(=O)[O-] D02257 [2,0,0,0,0,0|0,0,1]=3 50 B3R0.2 CC(=O)[O-] D03611 [2,0,0,0,0,0|0,0,1]=3 51 B3R0.2 CC(=O)[O-] D06408 [2,0,0,0,0,0|0,0,1]=3 52 B3R0.2 CC(=O)[O-] D08134 [2,0,0,0,0,0|0,0,1]=3 53 B3R0.2 CC(C)=O D02311 [2,0,0,0,0,0|1,0,0]=3 54 B3R0.2 CC(C)C D04623 [2,0,0,0,0,0|1,0,1]=4 55 B3R0.2 CC(C)N D04609 [2,0,0,0,0,0|1,0,1]=4 56 B3R0.2 CC(C)O D00137 [2,0,0,0,0,0|1,0,0]=3 57 B3R0.2 CS(C)=O D01043 [2,0,0,0,0,0|2,0,0]=4 58 B3R0.2 C[11C](=O)[O-] D05850 [2,0,0,0,0,0|0,0,1]=3 59 B3R0.2 NC(=O)[O-] D02919 [2,0,0,0,0,0|1,0,1]=4 60 B3R0.2 NC(N)=O D00023 [2,0,0,0,0,0|2,0,0]=4 61 B3R0.2 NC(N)=O D03383 [2,0,0,0,0,0|2,0,0]=4 62 B3R0.2 N[13C](N)=O D01749 [2,0,0,0,0,0|2,0,0]=4 63 B3R0.2 N[14C](N)=O D10496 [2,0,0,0,0,0|2,0,0]=4 64 B3R0.2 O=C([O-])O D01203 [2,0,0,0,0,0|0,1,0]=3 65 B3R0.2 O=C([O-])O D02077 [2,0,0,0,0,0|0,1,0]=3 66 B3R0.2 O=C([O-])[O-] D00801 [2,0,0,0,0,0|0,1,1]=4 67 B3R0.2 O=C([O-])[O-] D00932 [2,0,0,0,0,0|0,1,1]=4 68 B3R0.2 O=C([O-])[O-] D01446 [2,0,0,0,0,0|0,1,1]=4 69 B3R0.2 O=C([O-])[O-] D01780 [2,0,0,0,0,0|0,1,1]=4 70 B3R0.2 O=C([O-])[O-] D02038 [2,0,0,0,0,0|0,1,1]=4 71 B3R0.2 O=C([O-])[O-] D02821 [2,0,0,0,0,0|0,1,1]=4 72 B3R0.2 O=C([O-])[O-] D02844 [2,0,0,0,0,0|0,1,1]=4 73 B3R0.2 O=C([O-])[O-] D04667 [2,0,0,0,0,0|0,1,1]=4 74 B3R0.2 O=C([O-])[O-] D05283 [2,0,0,0,0,0|0,1,1]=4 75 B3R0.2 O=S([O-])O D02059 [2,0,0,0,0,0|1,1,0]=4 76 B3R0.2 O=[13C]([O-])[O-] D10802 [2,0,0,0,0,0|0,1,1]=4 77 B3R0.2 O=[N+]([O-])O D02313 [2,0,0,0,0,0|1,1,0]=4 78 B3R0.2 O=[Se](O)O D05814 [2,0,0,0,0,0|1,1,0]=4 79 B5R0.1 CC(O)CCO D10695 [1,1,0,0,0,0|0,1,1]=4 80 B5R0.1 CC(O)C[197Hg]O D04940 [1,1,0,0,0,0|0,1,1]=4 81 B5R0.1 CCCC(=O)[O-] D08998 [1,1,0,0,0,0|0,0,1]=3 82 B5R0.1 CCOC(C)=O D02319 [1,1,0,0,0,0|1,0,0]=3 83 B5R0.1 NCCC(=O)O D07561 [1,1,0,0,0,0|0,0,0]=2 84 B5R0.3 O=C(CO)CO D07841 [1,1,0,0,0,0|0,1,0]=3 85 B5R0.3 OCC(O)CO D00028 [1,1,0,0,0,0|0,1,1]=4 86 B5R0.3 OCC(O)CS D05075 [1,1,0,0,0,0|0,0,2]=4 87 B5R0.3 OCC(S)CS D00167 [1,1,0,0,0,0|0,0,1]=3 88 B5R0.3 [*]CC(=O)O[*] D05557 [1,1,0,0,0,0|1,0,0]=3 89 B5R0.4 CCC(C)(C)O D02931 [1,1,0,0,0,0|1,0,1]=4 90 B7R0.2 NCC(O)CC(=O)O D00174 [0,1,0,0,0,1|0,1,0]=3 91 B7R0.9 C[N+](C)(C)CC(=O)O D03103 [0,1,0,0,0,1|2,0,0]=4 92 B7R0.16 CC(C)[C@H](N)C(=O)O D00039 [0,1,0,0,0,1|1,0,0]=3 93 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O D00041 [0,1,0,0,0,1|0,1,0]=3 94 B7R0.10 COC(=O)[C@@H](N)CS D01574 [0,2,0,0,0,0|1,0,0]=3 95 B7R0.10 COC(=O)[C@@H](N)CS D08164 [0,2,0,0,0,0|1,0,0]=3 96 B7R0.13 [2H][C@@](N)(CF)C(=O)O D04203 [0,2,0,0,0,0|1,0,0]=3 97 B5R1.2 O=C1CCO1 D05630 [1,0,0,1,0,0|0,0,0]=2 98 B7R1.2 CC1COC(=O)O1 D05633 [0,0,0,1,0,1|1,0,0]=3 99 B7R1.4 N[C@H]1CONC1=O D04706 [0,1,0,1,0,0|1,0,0]=3 100 B7R1.4 [C@@H]1(N)CONC1=O D00877 [0,1,0,1,0,0|1,0,0]=3