0 B3R0.1 CCCC D03186 [0,0,0,0,0,0|2,0,0]=2 1 B3R0.1 NCCN D01114 [0,0,0,0,0,0|2,0,0]=2 2 B3R0.1 NCCO D05074 [0,0,0,0,0,0|1,1,0]=2 3 B3R0.1 NCCS D03634 [0,0,0,0,0,0|1,0,0]=1 4 B3R0.1 NCCS D03635 [0,0,0,0,0,0|1,0,0]=1 5 B3R0.1 O=BO[O-] D07066 [0,0,0,0,0,0|2,2,0]=4 6 B3R0.1 OCCO D03370 [0,0,0,0,0,0|0,2,0]=2 7 B3R0.1 OCCO D06418 [0,0,0,0,0,0|0,2,0]=2 8 B3R0.1 OCCO D06419 [0,0,0,0,0,0|0,2,0]=2 9 B3R0.1 OCCO D06420 [0,0,0,0,0,0|0,2,0]=2 10 B3R0.1 OCCO D06421 [0,0,0,0,0,0|0,2,0]=2 11 B3R0.1 OCCO D06422 [0,0,0,0,0,0|0,2,0]=2 12 B3R0.1 OCCO D06423 [0,0,0,0,0,0|0,2,0]=2 13 B2R0.1 Br[Ca]Br D01723 [1,0,0,0,0,0|3,0,0]=4 14 B2R0.1 CCC D05625 [1,0,0,0,0,0|1,0,0]=2 15 B2R0.1 CCCl D04088 [1,0,0,0,0,0|1,0,0]=2 16 B2R0.1 CCO D00068 [1,0,0,0,0,0|0,1,0]=2 17 B2R0.1 ClCCl D02330 [1,0,0,0,0,0|2,0,0]=3 18 B2R0.1 Cl[223Ra]Cl D10398 [1,0,0,0,0,0|3,0,0]=4 19 B2R0.1 Cl[45Ca]Cl D03289 [1,0,0,0,0,0|3,0,0]=4 20 B2R0.1 Cl[47Ca]Cl D03291 [1,0,0,0,0,0|3,0,0]=4 21 B2R0.1 Cl[57Co]Cl D03574 [1,0,0,0,0,0|3,0,0]=4 22 B2R0.1 Cl[60Co]Cl D03575 [1,0,0,0,0,0|3,0,0]=4 23 B2R0.1 Cl[65Zn]Cl D06369 [1,0,0,0,0,0|3,0,0]=4 24 B2R0.1 Cl[85Sr]Cl D05933 [1,0,0,0,0,0|3,0,0]=4 25 B2R0.1 Cl[89Sr]Cl D02006 [1,0,0,0,0,0|3,0,0]=4 26 B2R0.1 Cl[Ca]Cl D02256 [1,0,0,0,0,0|3,0,0]=4 27 B2R0.1 Cl[Cu]Cl D03612 [1,0,0,0,0,0|3,0,0]=4 28 B2R0.1 Cl[Hg]Cl D01905 [1,0,0,0,0,0|3,0,0]=4 29 B2R0.1 Cl[Mg]Cl D04834 [1,0,0,0,0,0|3,0,0]=4 30 B2R0.1 Cl[Mn]Cl D04852 [1,0,0,0,0,0|3,0,0]=4 31 B2R0.1 Cl[Pt]Cl D00275 [1,0,0,0,0,0|3,0,0]=4 32 B2R0.1 Cl[SnH2]Cl D05918 [1,0,0,0,0,0|3,0,0]=4 33 B2R0.1 Cl[Zn]Cl D02058 [1,0,0,0,0,0|3,0,0]=4 34 B2R0.1 F[SnH2]F D05919 [1,0,0,0,0,0|3,0,0]=4 35 B2R0.1 I[Zn]I D04837 [1,0,0,0,0,0|3,0,0]=4 36 B2R0.1 N#CN D00123 [1,0,0,0,0,0|2,0,1]=4 37 B2R0.1 N#C[N-2] D03288 [1,0,0,0,0,0|2,0,1]=4 38 B2R0.1 N[Hg]Cl D04934 [1,0,0,0,0,0|3,0,0]=4 39 B2R0.1 O=C=O D00004 [1,0,0,0,0,0|0,2,1]=4 40 B2R0.1 O=N[O-] D05865 [1,0,0,0,0,0|1,2,0]=4 41 B2R0.1 O=S=O D05961 [1,0,0,0,0,0|1,2,0]=4 42 B2R0.1 O=[Si]=O D05839 [1,0,0,0,0,0|0,3,0]=4 43 B2R0.1 O=[Si]=O D06521 [1,0,0,0,0,0|0,3,0]=4 44 B2R0.1 O=[Si]=O D06522 [1,0,0,0,0,0|0,3,0]=4 45 B2R0.1 O=[Ti]=O D01931 [1,0,0,0,0,0|1,2,0]=4 46 B2R0.1 O[Ca]O D01083 [1,0,0,0,0,0|1,2,0]=4 47 B2R0.1 O[Mg]O D00731 [1,0,0,0,0,0|1,2,0]=4 48 B2R0.1 P(=O)O D02334 [1,0,0,0,0,0|1,2,0]=4 49 B2R0.1 S=[Se]=S D05815 [1,0,0,0,0,0|1,0,2]=4 50 B2R0.1 [2H]O[2H] D03703 [1,0,0,0,0,0|3,0,0]=4 51 B2R0.1 [N-]=[N+]=O D00102 [1,0,0,0,0,0|2,1,0]=4 52 B2R0.1 [Na]S[Na] D09001 [1,0,0,0,0,0|3,0,0]=4 53 B4R0.1 CC(O)CO D00078 [0,1,0,0,0,0|0,2,0]=3 54 B4R0.1 CCC(=O)O D02310 [0,1,0,0,0,0|1,1,1]=4 55 B4R0.1 CCC(=O)[O-] D05872 [0,1,0,0,0,0|1,1,1]=4 56 B4R0.1 CCC(=O)[O-] D08440 [0,1,0,0,0,0|1,1,1]=4 57 B4R0.1 NCC(=O)O D00011 [0,1,0,0,0,0|1,1,1]=4 58 B4R0.1 NCC(=O)[O-] D08016 [0,1,0,0,0,0|1,1,1]=4 59 B4R0.1 O=C(O)CCl D07677 [0,1,0,0,0,0|1,1,1]=4 60 B4R0.1 O=S(O)C[O-] D05861 [0,1,0,0,0,0|1,2,0]=4 61 B4R0.1 [*]CC([*])C D05545 [0,1,0,0,0,0|2,0,0]=3 62 B4R0.1 [*]CC([*])O D02320 [0,1,0,0,0,0|1,1,0]=3 63 B4R0.2 CCCCO D03200 [0,1,0,0,0,0|1,1,0]=3 64 B4R0.2 CCOCC D01772 [0,1,0,0,0,0|2,0,0]=3 65 B4R0.2 COCCO D05554 [0,1,0,0,0,0|0,2,0]=3 66 B4R1.2 CC1CO1 D01941 [0,0,0,1,0,0|1,1,0]=3 67 B4R1.2 CC1CO1 D09803 [0,0,0,1,0,0|1,1,0]=3 68 B4R1.2 CC1CO1 D10680 [0,0,0,1,0,0|1,1,0]=3 69 B1R0.1 C=O D00017 [2,0,0,0,0,0|0,1,1]=4 70 B1R0.1 C=O D01494 [2,0,0,0,0,0|0,1,1]=4 71 B1R0.1 C=O D06525 [2,0,0,0,0,0|0,1,1]=4 72 B1R0.1 CO D02309 [2,0,0,0,0,0|0,1,0]=3 73 B1R0.1 Cl[82Rb] D05773 [2,0,0,0,0,0|2,0,0]=4 74 B1R0.1 Cl[86Rb] D05774 [2,0,0,0,0,0|2,0,0]=4 75 B1R0.1 II D00108 [2,0,0,0,0,0|2,0,0]=4 76 B1R0.1 N#N D00083 [2,0,0,0,0,0|2,0,0]=4 77 B1R0.1 O=O D00003 [2,0,0,0,0,0|0,2,0]=4 78 B1R0.1 O=[Ca] D01679 [2,0,0,0,0,0|1,1,0]=4 79 B1R0.1 O=[Mg] D01167 [2,0,0,0,0,0|1,1,0]=4 80 B1R0.1 O=[Zn] D01170 [2,0,0,0,0,0|1,1,0]=4 81 B1R0.1 OO D00008 [2,0,0,0,0,0|0,2,0]=4 82 B1R0.1 O[K] D01168 [2,0,0,0,0,0|1,1,0]=4 83 B1R0.1 S=[Zn] D09034 [2,0,0,0,0,0|1,0,1]=4 84 B1R0.1 [11C-]#[O+] D03398 [2,0,0,0,0,0|0,1,1]=4 85 B1R0.1 [C-]#N D05647 [2,0,0,0,0,0|1,0,1]=4 86 B1R0.1 [C-]#[O+] D09706 [2,0,0,0,0,0|0,1,1]=4 87 B1R0.1 [Li]Br D08135 [2,0,0,0,0,0|2,0,0]=4 88 B1R0.1 [Li]O D04750 [2,0,0,0,0,0|1,1,0]=4 89 B1R0.1 [N]=O D00074 [2,0,0,0,0,0|1,1,0]=4 90 B1R0.1 [Na]I D04874 [2,0,0,0,0,0|2,0,0]=4 91 B1R0.1 [Na][123I] D05328 [2,0,0,0,0,0|2,0,0]=4 92 B1R0.1 [Na][125I] D05863 [2,0,0,0,0,0|2,0,0]=4 93 B1R0.1 [Na][131I] D02259 [2,0,0,0,0,0|2,0,0]=4 94 B1R0.1 [O-]Cl D01711 [2,0,0,0,0,0|1,1,0]=4 95 B1R0.1 [O-]Cl D01727 [2,0,0,0,0,0|1,1,0]=4 96 B3R0.2 CC(=O)O D00010 [1,1,0,0,0,0|0,1,1]=4 97 B3R0.2 CC(=O)[O-] D00931 [1,1,0,0,0,0|0,1,1]=4 98 B3R0.2 CC(=O)[O-] D01154 [1,1,0,0,0,0|0,1,1]=4 99 B3R0.2 CC(=O)[O-] D01779 [1,1,0,0,0,0|0,1,1]=4 100 B3R0.2 CC(=O)[O-] D01945 [1,1,0,0,0,0|0,1,1]=4 101 B3R0.2 CC(=O)[O-] D02257 [1,1,0,0,0,0|0,1,1]=4 102 B3R0.2 CC(=O)[O-] D03611 [1,1,0,0,0,0|0,1,1]=4 103 B3R0.2 CC(=O)[O-] D06408 [1,1,0,0,0,0|0,1,1]=4 104 B3R0.2 CC(=O)[O-] D08134 [1,1,0,0,0,0|0,1,1]=4 105 B3R0.2 CC(C)=O D02311 [1,1,0,0,0,0|0,1,1]=4 106 B3R0.2 CC(C)C D04623 [1,1,0,0,0,0|1,0,0]=3 107 B3R0.2 CC(C)N D04609 [1,1,0,0,0,0|1,0,0]=3 108 B3R0.2 CC(C)O D00137 [1,1,0,0,0,0|0,1,0]=3 109 B3R0.2 CS(C)=O D01043 [1,1,0,0,0,0|1,1,0]=4 110 B3R0.2 C[11C](=O)[O-] D05850 [1,1,0,0,0,0|0,1,1]=4 111 B3R0.2 IC(I)I D01910 [1,1,0,0,0,0|2,0,0]=4 112 B5R0.1 CC(O)CCO D10695 [0,2,0,0,0,0|0,2,0]=4 113 B5R0.1 CC(O)C[197Hg]O D04940 [0,2,0,0,0,0|0,2,0]=4 114 B5R0.1 CCCC(=O)[O-] D08998 [0,2,0,0,0,0|1,1,0]=4 115 B5R0.1 CN(C)CCO D07777 [0,2,0,0,0,0|1,1,0]=4 116 B5R0.1 CN(C)CCS D03376 [0,2,0,0,0,0|1,0,0]=3 117 B5R0.1 NCCC(=O)O D07561 [0,2,0,0,0,0|1,1,0]=4 118 B5R0.3 O=C(CO)CO D07841 [0,2,0,0,0,0|0,2,0]=4 119 B5R0.3 OCC(O)CO D00028 [0,2,0,0,0,0|0,2,0]=4 120 B5R0.3 OCC(O)CS D05075 [0,2,0,0,0,0|0,1,0]=3 121 B5R0.3 OCC(S)CS D00167 [0,2,0,0,0,0|0,0,0]=2 122 B5R0.4 CCC(C)(C)O D02931 [0,2,0,0,0,0|1,1,0]=4 123 B5R0.4 FCC(F)(F)F D05208 [0,2,0,0,0,0|2,0,0]=4 124 B3R1.1 C1CC1 D03627 [1,0,0,1,0,0|1,0,0]=3 125 B3R1.1 C1CO1 D03474 [1,0,0,1,0,0|0,1,0]=3 126 B5R1.2 O=C1CCO1 D05630 [0,1,0,1,0,0|0,2,0]=4 127 B5R1.3 ClCC1CO1 D01983 [0,1,0,1,0,0|1,1,0]=4 128 B5R1.3 ClCC1CO1 D08512 [0,1,0,1,0,0|1,1,0]=4