0 B4R0.1 C=CC(=O)O D03392 [0,0,0,0,0,0|2,0,2]=4 1 B4R0.1 C=CC(=O)O D03393 [0,0,0,0,0,0|2,0,2]=4 2 B4R0.1 C=CC(=O)O D03394 [0,0,0,0,0,0|2,0,2]=4 3 B4R0.1 C=CC(=O)O D03395 [0,0,0,0,0,0|2,0,2]=4 4 B4R0.1 C=CC(=O)O D03396 [0,0,0,0,0,0|2,0,2]=4 5 B4R0.1 C=CC(=O)O D03397 [0,0,0,0,0,0|2,0,2]=4 6 B4R0.1 CC(=O)NO D00220 [0,0,0,0,0,0|2,0,2]=4 7 B4R0.1 CC(=O)OO D03467 [0,0,0,0,0,0|2,0,2]=4 8 B4R0.1 CC(O)CO D00078 [0,0,0,0,0,0|1,0,0]=1 9 B4R0.1 CCC(=O)O D02310 [0,0,0,0,0,0|2,0,1]=3 10 B4R0.1 CCC(=O)[O-] D05872 [0,0,0,0,0,0|2,0,2]=4 11 B4R0.1 CCC(=O)[O-] D08440 [0,0,0,0,0,0|2,0,2]=4 12 B4R0.1 N=C(N)NN D05479 [0,0,0,0,0,0|3,0,1]=4 13 B4R0.1 NCC(=O)O D00011 [0,0,0,0,0,0|1,0,1]=2 14 B4R0.1 NCC(=O)[O-] D08016 [0,0,0,0,0,0|1,0,2]=3 15 B4R0.1 O=C(O)CCl D07677 [0,0,0,0,0,0|2,0,1]=3 16 B4R0.1 O=S(O)C[O-] D05861 [0,0,0,0,0,0|3,0,0]=3 17 B4R0.1 [*]CC([*])C D05545 [0,0,0,0,0,0|2,0,0]=2 18 B4R0.1 [*]CC([*])O D02320 [0,0,0,0,0,0|2,0,0]=2 19 B3R0.1 CCCC D03186 [1,0,0,0,0,0|1,0,0]=2 20 B3R0.1 NCCN D01114 [1,0,0,0,0,0|1,0,0]=2 21 B3R0.1 NCCO D05074 [1,0,0,0,0,0|0,0,0]=1 22 B3R0.1 NCCS D03634 [1,0,0,0,0,0|0,1,0]=2 23 B3R0.1 NCCS D03635 [1,0,0,0,0,0|0,1,0]=2 24 B3R0.1 OCCO D03370 [1,0,0,0,0,0|1,0,0]=2 25 B3R0.1 OCCO D06418 [1,0,0,0,0,0|1,0,0]=2 26 B3R0.1 OCCO D06419 [1,0,0,0,0,0|1,0,0]=2 27 B3R0.1 OCCO D06420 [1,0,0,0,0,0|1,0,0]=2 28 B3R0.1 OCCO D06421 [1,0,0,0,0,0|1,0,0]=2 29 B3R0.1 OCCO D06422 [1,0,0,0,0,0|1,0,0]=2 30 B3R0.1 OCCO D06423 [1,0,0,0,0,0|1,0,0]=2 31 B3R0.2 CC(=O)O D00010 [1,0,0,0,0,0|1,0,1]=3 32 B3R0.2 CC(=O)[O-] D00931 [1,0,0,0,0,0|1,0,2]=4 33 B3R0.2 CC(=O)[O-] D01154 [1,0,0,0,0,0|1,0,2]=4 34 B3R0.2 CC(=O)[O-] D01779 [1,0,0,0,0,0|1,0,2]=4 35 B3R0.2 CC(=O)[O-] D01945 [1,0,0,0,0,0|1,0,2]=4 36 B3R0.2 CC(=O)[O-] D02257 [1,0,0,0,0,0|1,0,2]=4 37 B3R0.2 CC(=O)[O-] D03611 [1,0,0,0,0,0|1,0,2]=4 38 B3R0.2 CC(=O)[O-] D06408 [1,0,0,0,0,0|1,0,2]=4 39 B3R0.2 CC(=O)[O-] D08134 [1,0,0,0,0,0|1,0,2]=4 40 B3R0.2 CC(C)=O D02311 [1,0,0,0,0,0|0,0,2]=3 41 B3R0.2 CC(C)C D04623 [1,0,0,0,0,0|1,0,0]=2 42 B3R0.2 CC(C)N D04609 [1,0,0,0,0,0|1,0,0]=2 43 B3R0.2 CC(C)O D00137 [1,0,0,0,0,0|0,0,0]=1 44 B3R0.2 CS(C)=O D01043 [1,0,0,0,0,0|1,0,1]=3 45 B3R0.2 C[11C](=O)[O-] D05850 [1,0,0,0,0,0|1,0,2]=4 46 B3R0.2 IC(I)I D01910 [1,0,0,0,0,0|3,0,0]=4 47 B3R0.2 NC(=O)[O-] D02919 [1,0,0,0,0,0|1,0,2]=4 48 B3R0.2 NC(N)=O D00023 [1,0,0,0,0,0|1,0,2]=4 49 B3R0.2 NC(N)=O D03383 [1,0,0,0,0,0|1,0,2]=4 50 B3R0.2 N[13C](N)=O D01749 [1,0,0,0,0,0|1,0,2]=4 51 B3R0.2 N[14C](N)=O D10496 [1,0,0,0,0,0|1,0,2]=4 52 B3R0.2 O=C([O-])O D01203 [1,0,0,0,0,0|2,0,1]=4 53 B3R0.2 O=C([O-])O D02077 [1,0,0,0,0,0|2,0,1]=4 54 B3R0.2 O=S([O-])O D02059 [1,0,0,0,0,0|3,0,0]=4 55 B3R0.2 O=[N+]([O-])O D02313 [1,0,0,0,0,0|3,0,0]=4 56 B3R0.2 O=[Se](O)O D05814 [1,0,0,0,0,0|3,0,0]=4 57 B3R0.2 OB(O)O D01089 [1,0,0,0,0,0|3,0,0]=4 58 B3R0.2 O[AlH3](O)O D02416 [1,0,0,0,0,0|3,0,0]=4 59 B3R0.2 O[AlH3](O)O D02807 [1,0,0,0,0,0|3,0,0]=4 60 B5R0.1 CC(O)CCO D10695 [0,1,0,0,0,0|1,0,0]=2 61 B5R0.1 CC(O)C[197Hg]O D04940 [0,1,0,0,0,0|1,0,0]=2 62 B5R0.1 CCOC(C)=O D02319 [0,1,0,0,0,0|1,0,2]=4 63 B5R0.1 CN(C)CCO D07777 [0,1,0,0,0,0|3,0,0]=4 64 B5R0.1 CN(C)CCS D03376 [0,1,0,0,0,0|3,0,0]=4 65 B5R0.1 NCCC(=O)O D07561 [0,1,0,0,0,0|1,0,1]=3 66 B5R0.3 O=C(CO)CO D07841 [0,1,0,0,0,0|1,0,2]=4 67 B5R0.3 OCC(O)CO D00028 [0,1,0,0,0,0|1,0,0]=2 68 B5R0.3 OCC(O)CS D05075 [0,1,0,0,0,0|1,0,0]=2 69 B5R0.3 OCC(S)CS D00167 [0,1,0,0,0,0|1,1,0]=3 70 B5R0.3 [*]CC(=O)O[*] D05557 [0,1,0,0,0,0|2,0,1]=4 71 B5R0.4 CCC(C)(C)O D02931 [0,1,0,0,0,0|1,0,0]=2 72 B5R0.4 FCC(F)(F)F D05208 [0,1,0,0,0,0|3,0,0]=4 73 B5R0.5 CC(O)C(=O)O D00111 [0,1,0,0,0,0|1,0,1]=3 74 B5R0.5 CC(O)C(=O)[O-] D00936 [0,1,0,0,0,0|1,0,1]=3 75 B5R0.5 CC(O)C(=O)[O-] D02183 [0,1,0,0,0,0|1,0,1]=3 76 B5R0.5 CC(O)C(=O)[O-] D02254 [0,1,0,0,0,0|1,0,1]=3 77 B5R0.5 CC(O)C(=O)[O-] D02920 [0,1,0,0,0,0|1,0,1]=3 78 B5R0.5 C[C@H](N)C(=O)O D00012 [0,1,0,0,0,0|1,0,1]=3 79 B5R1.2 O=C1CCO1 D05630 [0,0,0,1,0,0|2,0,1]=4 80 B5R1.3 ClCC1CO1 D01983 [0,0,0,1,0,0|1,0,0]=2 81 B5R1.3 ClCC1CO1 D08512 [0,0,0,1,0,0|1,0,0]=2 82 B2R0.1 CCC D05625 [2,0,0,0,0,0|0,0,0]=2 83 B2R0.1 CCCl D04088 [2,0,0,0,0,0|1,0,0]=3 84 B2R0.1 CCO D00068 [2,0,0,0,0,0|0,0,0]=2 85 B2R0.1 ClCCl D02330 [2,0,0,0,0,0|2,0,0]=4 86 B2R0.1 N#CN D00123 [2,0,0,0,0,0|1,0,1]=4 87 B2R0.1 N[Hg]Cl D04934 [2,0,0,0,0,0|2,0,0]=4 88 B2R0.1 O[Ca]O D01083 [2,0,0,0,0,0|2,0,0]=4 89 B2R0.1 O[Mg]O D00731 [2,0,0,0,0,0|2,0,0]=4 90 B2R0.1 P(=O)O D02334 [2,0,0,0,0,0|2,0,0]=4 91 B4R0.2 CCCCO D03200 [1,1,0,0,0,0|1,0,0]=3 92 B4R0.2 CCOCC D01772 [1,1,0,0,0,0|1,0,0]=3 93 B4R0.2 COCCO D05554 [1,1,0,0,0,0|1,0,0]=3 94 B6R0.2 CC(=O)CC(C)C D04989 [0,2,0,0,0,0|2,0,0]=4 95 B6R0.2 CC(C)CC(N)=O D04637 [0,2,0,0,0,0|1,0,0]=3 96 B6R0.2 CC(C)NC(C)C D01816 [0,2,0,0,0,0|2,0,0]=4 97 B6R0.2 CC(C)[NH2+]C(C)C D07842 [0,2,0,0,0,0|2,0,0]=4 98 B6R0.3 N[C@@H](CO)C(=O)O D00016 [0,2,0,0,0,0|1,0,1]=4 99 B6R0.3 N[C@@H](CS)C(=O)O D00026 [0,2,0,0,0,0|1,0,1]=4 100 B6R0.3 N[C@@H](CS)C(=O)O D02326 [0,2,0,0,0,0|1,0,1]=4 101 B6R0.4 NCCCC(=O)O D00058 [0,2,0,0,0,0|1,0,1]=4 102 B6R0.5 NCCS(=O)(=O)O D00047 [0,2,0,0,0,0|2,0,0]=4 103 B6R0.8 C#CC(C)(O)CC D07332 [0,2,0,0,0,0|1,0,0]=3 104 B6R0.7 OC(O)C(Cl)(Cl)Cl D00265 [0,2,0,0,0,0|2,0,0]=4 105 B4R1.2 CC1CO1 D01941 [1,0,0,1,0,0|1,0,0]=3 106 B4R1.2 CC1CO1 D09803 [1,0,0,1,0,0|1,0,0]=3 107 B4R1.2 CC1CO1 D10680 [1,0,0,1,0,0|1,0,0]=3