0 B5R0.3 OCC(O)CO D00028 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.3 OCC(O)CS D05075 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.3 OCC(S)CS D00167 [0,0,0,0,0,0|2,0,2]=4 3 B4R0.1 CC(=O)NO D00220 [1,0,0,0,0,0|2,0,1]=4 4 B4R0.1 CC(=O)OO D03467 [1,0,0,0,0,0|2,0,1]=4 5 B4R0.1 CC(O)CO D00078 [1,0,0,0,0,0|1,0,1]=3 6 B4R0.1 CCC(=O)O D02310 [1,0,0,0,0,0|1,0,1]=3 7 B4R0.1 CCC(=O)[O-] D05872 [1,0,0,0,0,0|1,0,1]=3 8 B4R0.1 CCC(=O)[O-] D08440 [1,0,0,0,0,0|1,0,1]=3 9 B4R0.1 NCC(=O)O D00011 [1,0,0,0,0,0|2,0,1]=4 10 B4R0.1 NCC(=O)[O-] D08016 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 O=C(O)CCl D07677 [1,0,0,0,0,0|2,0,1]=4 12 B4R0.1 O=S(O)C[O-] D05861 [1,0,0,0,0,0|3,0,0]=4 13 B4R0.1 [*]CC([*])C D05545 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.1 [*]CC([*])O D02320 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.2 CCCCO D03200 [1,0,0,0,0,0|0,0,2]=3 16 B4R0.2 CCOCC D01772 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.2 COCCO D05554 [1,0,0,0,0,0|1,0,2]=4 18 B6R0.3 N[C@@H](CO)C(=O)O D00016 [0,1,0,0,0,0|2,0,0]=3 19 B6R0.3 N[C@@H](CS)C(=O)O D00026 [0,1,0,0,0,0|2,0,0]=3 20 B6R0.3 N[C@@H](CS)C(=O)O D02326 [0,1,0,0,0,0|2,0,0]=3 21 B6R0.8 C#CC(C)(O)CC D07332 [0,1,0,0,0,0|1,0,1]=3 22 B3R0.1 CCCC D03186 [2,0,0,0,0,0|0,0,0]=2 23 B3R0.1 NCCN D01114 [2,0,0,0,0,0|2,0,0]=4 24 B3R0.1 NCCO D05074 [2,0,0,0,0,0|1,0,1]=4 25 B3R0.1 NCCS D03634 [2,0,0,0,0,0|1,1,0]=4 26 B3R0.1 NCCS D03635 [2,0,0,0,0,0|1,1,0]=4 27 B3R0.1 OCCO D03370 [2,0,0,0,0,0|1,0,1]=4 28 B3R0.1 OCCO D06418 [2,0,0,0,0,0|1,0,1]=4 29 B3R0.1 OCCO D06419 [2,0,0,0,0,0|1,0,1]=4 30 B3R0.1 OCCO D06420 [2,0,0,0,0,0|1,0,1]=4 31 B3R0.1 OCCO D06421 [2,0,0,0,0,0|1,0,1]=4 32 B3R0.1 OCCO D06422 [2,0,0,0,0,0|1,0,1]=4 33 B3R0.1 OCCO D06423 [2,0,0,0,0,0|1,0,1]=4 34 B3R0.2 CC(=O)O D00010 [2,0,0,0,0,0|1,0,1]=4 35 B3R0.2 CC(=O)[O-] D00931 [2,0,0,0,0,0|1,0,1]=4 36 B3R0.2 CC(=O)[O-] D01154 [2,0,0,0,0,0|1,0,1]=4 37 B3R0.2 CC(=O)[O-] D01779 [2,0,0,0,0,0|1,0,1]=4 38 B3R0.2 CC(=O)[O-] D01945 [2,0,0,0,0,0|1,0,1]=4 39 B3R0.2 CC(=O)[O-] D02257 [2,0,0,0,0,0|1,0,1]=4 40 B3R0.2 CC(=O)[O-] D03611 [2,0,0,0,0,0|1,0,1]=4 41 B3R0.2 CC(=O)[O-] D06408 [2,0,0,0,0,0|1,0,1]=4 42 B3R0.2 CC(=O)[O-] D08134 [2,0,0,0,0,0|1,0,1]=4 43 B3R0.2 CC(C)=O D02311 [2,0,0,0,0,0|0,0,1]=3 44 B3R0.2 CC(C)C D04623 [2,0,0,0,0,0|0,0,1]=3 45 B3R0.2 CC(C)N D04609 [2,0,0,0,0,0|1,0,0]=3 46 B3R0.2 CC(C)O D00137 [2,0,0,0,0,0|0,0,1]=3 47 B3R0.2 CS(C)=O D01043 [2,0,0,0,0,0|1,0,0]=3 48 B3R0.2 C[11C](=O)[O-] D05850 [2,0,0,0,0,0|1,0,1]=4 49 B5R0.1 CC(O)CCO D10695 [1,1,0,0,0,0|0,0,1]=3 50 B5R0.1 CC(O)C[197Hg]O D04940 [1,1,0,0,0,0|1,0,1]=4 51 B5R0.1 CCCC(=O)[O-] D08998 [1,1,0,0,0,0|1,0,1]=4 52 B5R0.1 CCOC(C)=O D02319 [1,1,0,0,0,0|0,0,1]=3 53 B5R0.1 CN(C)CCO D07777 [1,1,0,0,0,0|1,0,1]=4 54 B5R0.1 CN(C)CCS D03376 [1,1,0,0,0,0|1,0,1]=4 55 B5R0.1 NCCC(=O)O D07561 [1,1,0,0,0,0|1,0,1]=4 56 B5R0.4 CCC(C)(C)O D02931 [1,1,0,0,0,0|0,0,1]=3 57 B5R0.5 CC(O)C(=O)O D00111 [1,1,0,0,0,0|1,0,0]=3 58 B5R0.5 CC(O)C(=O)[O-] D00936 [1,1,0,0,0,0|1,0,0]=3 59 B5R0.5 CC(O)C(=O)[O-] D02183 [1,1,0,0,0,0|1,0,0]=3 60 B5R0.5 CC(O)C(=O)[O-] D02254 [1,1,0,0,0,0|1,0,0]=3 61 B5R0.5 CC(O)C(=O)[O-] D02920 [1,1,0,0,0,0|1,0,0]=3 62 B5R0.5 C[C@H](N)C(=O)O D00012 [1,1,0,0,0,0|1,0,0]=3 63 B5R0.5 O=C([O-])C(Cl)Cl D05857 [1,1,0,0,0,0|2,0,0]=4 64 B7R0.2 NCC(O)CC(=O)O D00174 [0,2,0,0,0,0|2,0,0]=4 65 B7R0.10 COC(=O)[C@@H](N)CS D01574 [0,2,0,0,0,0|2,0,0]=4 66 B7R0.10 COC(=O)[C@@H](N)CS D08164 [0,2,0,0,0,0|2,0,0]=4 67 B7R0.13 [2H][C@@](N)(CF)C(=O)O D04203 [0,2,0,0,0,0|2,0,0]=4 68 B7R0.16 CC(C)[C@H](N)C(=O)O D00039 [0,2,0,0,0,0|1,0,0]=3 69 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O D00041 [0,2,0,0,0,0|1,0,0]=3 70 B5R1.2 O=C1CCO1 D05630 [1,0,0,1,0,0|1,0,1]=4 71 B5R1.3 ClCC1CO1 D01983 [1,0,0,1,0,0|1,0,1]=4 72 B5R1.3 ClCC1CO1 D08512 [1,0,0,1,0,0|1,0,1]=4 73 B7R1.2 CC1COC(=O)O1 D05633 [0,1,0,1,0,0|1,0,0]=3 74 B7R1.2 O=C1CCC(=O)N1 D08532 [0,1,0,1,0,0|1,0,1]=4 75 B7R1.4 N[C@H]1CONC1=O D04706 [0,1,0,1,0,0|2,0,0]=4 76 B7R1.4 [C@@H]1(N)CONC1=O D00877 [0,1,0,1,0,0|2,0,0]=4