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1 ##############################################################################
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2 # #
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3 # Open Babel file: types.txt #
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4 # #
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5 # Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc. #
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6 # Some portions Copyright (c) 2001-2005 Geoffrey R. Hutchison #
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7 # Part of the Open Babel package, under the GNU General Public License (GPL)#
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8 # #
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9 # Conversion between different external atom types #
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10 # (used by data.cpp:OBTypeTable) #
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11 # #
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12 # First line specifies size of the table: # rows # columns #
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13 # Second line specifies type names used in the code #
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14 # Remaining lines specify equivalent atomic type names in each column #
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15 # #
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16 ##############################################################################
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17 194 20
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18 INT ATN HYB MMD MM2 XYZ ALC HAD MCML C3D SYB MOL MAP DRE XED DOK M3D IDX SBN PCM
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19 X 0 0 62 0 X Du 0 X 0 Du 26 X X 21 25 un.0 0 26 0
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20 Mn 25 0 62 0 Mn Du 0 M 258 Mn 26 Mn Mn 20 25 Mn.0 1 26 Mn
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21 Fe 26 0 62 0 Fe Du 0 M 266 Fe 26 Fe Fe 20 25 Fe.6 2 26 Fe
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22 Du 0 0 61 0 Du Du 0 Z 0 Du 26 Du Du 20 25 un.0 3 26 0
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23 C3 6 3 3 1 C C3 4 C 64 C.3 1 C3 C_3 1 5 C.4 4 1 1
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24 C2 6 2 2 2 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3 5 2 2
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25 C2 6 2 2 38 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3 6 2 2
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26 C1 6 1 1 4 C C1 2 C 62 C.1 4 C1 C_1 4 1 C.2 7 4 4
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27 Cac 6 2 2 3 C C2 0 C 63 C.2 2 C2 C_2 2 1 C.3 8 2 3
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28 Cbl 6 2 2 3 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3 9 2 2
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29 C- 6 2 10 27 C C3 4 C 64 C.3 1 C3 C_3 1 1 C.4 10 1 48
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30 N3+ 7 3 32 39 N N3+ 4 N 79 N.4 31 N3 N_3 5 9 N.4 11 31 41
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31 N3 7 3 26 8 N N3 3 N 73 N.3 5 N3 N_3 6 10 N.4 12 5 8
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32 N2 7 2 25 9 N NPL3 2 N 72 N.2 19 N2 N_2 8 8 N.3 13 6 9
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33 Npl 7 2 25 9 N NPL3 3 N 72 N.pl3 19 N2 N_2 9 8 N.3 14 19 9
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34 Naz 7 2 25 37 N N2 0 N 72 N.2 6 N2 N_2 7 8 N.2 15 6 9
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35 N1 7 1 24 10 N N1 0 N 71 N.1 7 N1 N_1 23 8 N.2 16 7 10
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36 Nox 7 2 26 8 N N2 0 N 72 N.4 6 N2 N_2 6 8 N.3 17 31 9
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37 Ntr 7 2 25 9 N N2 0 N 72 N.pl3 6 N2 N_2 8 8 N.3 18 19 9
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38 Ng+ 7 2 35 8 N NPL3 3 N 79 N.pl3 31 N2 N_2 5 9 N.3 19 19 37
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39 O3 8 3 16 6 O O3 2 O 82 O.3 8 O3 O_3 10 12 O.4 20 8 6
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40 Oes 8 3 16 6 O O3 2 O 82 O.3 8 O3 O_2 11 12 O.4 21 8 6
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41 O2 8 2 15 7 O O2 0 O 81 O.2 9 O2 O_2 11 11 O.3 22 9 7
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42 O- 8 2 20 7 O O2 0 O 86 O.co2 9 O2 O_3 26 12 O.R 23 32 42
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43 S3 16 3 49 15 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.4 24 10 15
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44 S 16 3 52 16 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.2 25 10 15
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45 S3+ 16 3 49 16 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.4 26 10 16
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46 S2 16 2 49 17 S S2 0 S 161 S.2 18 S2 S_3 13 14 S.3 27 18 15
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47 Sac 16 2 49 17 S SO 0 S 161 S.3 29 S3 S_3 12 14 S.4 28 10 15
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48 So2 16 3 49 18 S SO2 0 S 161 S.O2 30 S3 S_3 12 14 S.4 29 30 17
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49 Sox 16 2 49 18 S SO2 0 S 161 S.O 30 S3 S_3 12 14 S.4 30 29 17
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50 S 16 3 49 15 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.2 31 10 15
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51 Bac 5 0 54 27 B B 0 B 53 B 26 B2 B_2 20 20 B.0 32 26 26
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52 Box 5 0 54 26 B B 0 B 53 B 26 B2 B_2 20 20 B.0 33 26 26
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53 B 5 0 55 27 B B 0 B 53 B 26 B3 B_3 20 20 B.0 34 26 26
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54 P3 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 35 12 25
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55 Pac 15 2 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 36 12 25
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56 Pox 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 37 12 25
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57 P3+ 15 3 53 25 P P3 0 P 154 P.3 12 P3 P_3 14 13 P.4 38 12 25
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58 P 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 39 12 25
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59 HC 1 0 41 5 H H 0 H 11 H 13 H H_ 15 7 H.1 40 13 5
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60 H- 1 0 45 5 H H 0 H 11 H 13 H H_ 15 6 H.1 41 13 5
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61 H 1 0 48 5 H H 0 H 11 H 13 H H_ 15 6 H.1 42 13 5
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62 H 1 0 48 5 D H 0 H 12 H 13 H H_ 15 6 H.1 43 13 5
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63 DC 1 0 48 36 D H 0 D 19 H 13 D H_ 15 6 H.1 44 13 36
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64 D 1 0 48 36 D H 0 D 19 H 13 D H_ 15 6 H.1 45 13 36
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65 F 9 0 56 11 F F 0 F 91 F 16 F F_ 16 15 F.1 46 16 11
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66 Cl 17 0 57 12 Cl CL 0 L 171 Cl 15 Cl Cl 17 16 Cl.1 47 15 12
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67 Br 35 0 58 13 Br BR 0 R 351 Br 14 Br Br 18 17 Br.1 48 14 13
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68 I 53 0 59 14 I I 0 I 531 I 17 I I_ 19 18 I.1 49 17 14
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69 Ge 32 0 62 31 Ge GE 0 E 324 Ge 26 Ge Ge3 20 25 Ge.4 50 26 Ge
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70 Sn 50 0 62 32 Sn SN 0 X 504 Sn 26 Sn Xx 20 25 Sn.0 51 26 Sn
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71 Pb 82 0 62 33 Pb PB 0 Z 824 Pb 26 Pb Xx 20 25 Pb.0 52 26 Pb
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72 Se 34 0 62 34 Se SE 0 Z 342 Se 26 Se Se3 20 25 Se.4 53 26 34
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73 Te 52 0 62 35 Te TE 0 Z 0 Te 26 Te Te3 20 25 Te.4 54 26 35
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74 O 8 0 23 6 O O 0 Z 82 O.3 8 O O_3 10 12 O.4 55 8 6
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75 Lp 0 0 63 20 Lp Lp 0 Z 10 LP 20 Lp Xx 30 25 ep.1 56 20 20
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76 C- 6 0 10 0 C C2 0 C 61 C.2 2 C-3 Xx 2 5 C.4 57 2 48
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77 C. 6 0 12 0 C C2 0 C 0 C.2 2 C.3 Xx 2 5 C.3 58 2 29
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78 NC 7 0 29 9 N N2 0 N 72 N.2 6 N2 N_2 8 8 N.3 59 6 8
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79 N2+ 7 0 36 9 N N2 0 N 78 N.2 6 N2 N_2 7 8 N.3 60 6 9
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80 Z0 0 0 62 0 Du Du 0 Z 0 Du 26 Xx Xx 20 25 un.0 61 26 0
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81 HO 1 0 42 21 H H 0 H 11 H 13 H H_HB 15 25 H.1 62 13 21
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82 H+ 1 0 44 5 H H 0 H 11 H 13 H H_ 15 6 H.0 63 13 5
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83 HN 1 0 43 23 H H 0 H 11 H 13 H H_HB 15 6 H.1 64 13 23
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84 C3 6 0 3 22 H H 0 C 64 H 13 C3 C_3 1 5 C.4 65 13 1
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85 H 1 0 43 28 H H 0 H 11 H 13 H H_ 15 6 H.1 66 13 5
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86 Cx 6 0 62 29 C C 0 C 64 C 1 Xx Xx 20 5 un.0 67 26 1
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87 N2 7 0 25 40 N N2 0 N 72 N 6 N2 N_2 8 8 N.3 68 26 9
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88 HO 1 0 42 24 H H 0 H 11 H 13 H H_HB 15 6 H.1 69 26 21
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89 W 74 0 62 0 W W 0 W 744 W 26 W Xx 20 25 W.0 70 26 W
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90 Car 6 2 2 2 C C2 3 C 2 C.ar 3 C2 C_R 3 1 C.R 71 3 40
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91 Nar 7 2 25 9 N NPL3 2 N 37 N.ar 11 N2 N_R 8 8 N.R 72 11 9
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92 Nam 7 2 25 9 N NPL3 3 N 9 N.am 28 N2 N_2 8 8 N.3 73 28 9
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93 Na 11 0 25 9 Na Na 0 Z 9 Na 21 NA Na 20 19 Na.6 74 21 Na
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94 K 19 0 0 0 K K 0 Z 190 K 22 K Xx 20 19 K.0 75 22 K
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95 Ca 20 0 0 0 Ca Ca 0 Z 200 Ca 23 CA Ca 20 21 Ca.6 76 23 Ca
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96 Li 3 0 62 0 Li LI 0 M 258 Li 26 Li Li 20 25 Li.0 77 24 Li
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97 Al 13 0 0 0 Al Al 0 Z 133 Al 25 AL Al3 20 20 Al.6 78 25 Al
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98 Si 14 0 60 0 Si Si 4 Z 19 Si 27 SI Si3 20 24 Si.4 79 27 Si
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99 OCO2 8 0 18 47 O O 1 O 47 O.co2 32 O2 O_2 11 1 O.3 80 32 7
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100 C+ 6 2 11 30 C C2 3 C 2 C.cat 33 C2 C_2 2 1 C.3 81 33 30
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101 O2 8 0 15 41 O O2 0 O 81 O.2 9 O2 O_2 11 11 O.R 82 9 7
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102 Pd 46 0 62 464 Pd Du 0 Z 464 Pd 26 Du Du 20 25 Pd.0 83 26 Pd
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103 Pt 78 0 62 464 Pt Du 0 Z 464 Pt 26 Pt Du 20 25 Pt.0 84 26 Pt
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104 Ni 28 0 62 0 Ni Du 0 M 284 Ni 26 Ni Ni 20 25 Ni.0 85 26 Ni
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105 Cu 29 0 62 0 Cu Du 0 M 000 Cu 26 Cu Cu 20 25 Cu.0 86 26 Cu
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106 N4 7 0 32 39 N N3+ 4 N 79 N.4 31 N3 N_3 5 9 N.4 87 31 41
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107 Npl 7 2 25 9 N NPL3 3 N 72 N.pl3N 19 N2 N_2 9 8 N.3 88 19 9
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108 O- 8 2 20 7 O O2 0 O 86 O.co2O 9 O2 O_3 26 12 O.R 89 32 41
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109 C+ 6 2 11 30 C C2 3 C 2 C.catC 33 C2 C_2 2 1 C.3 90 33 30
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110 O 8 2 20 7 O O3 0 O 86 O. 9 O3 O_3 26 12 O.3 91 26 6
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111 C 6 3 3 1 C C3 4 C 64 C. 1 C3 C_3 1 5 C.4 92 26 1
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112 V 23 0 62 0 V Du 0 Z 234 V 0 V Du 20 25 V.0 93 26 V
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113 Zn 30 0 62 0 Zn Zn 0 Z 234 Zn 0 V Zn 20 25 Zn.0 94 26 Zn
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114 Cany 6 0 62 30 C C 3 C 2 C. 33 C C 2 1 C.0 95 26 1
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115 Nany 7 0 62 30 N N 3 N 2 N. 33 N N 2 1 N.0 96 26 8
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116 Oany 8 0 62 30 O O 3 O 2 O. 33 O O 2 1 O.0 97 26 6
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117 Sany 16 0 62 30 S S 3 S 2 S. 33 S S 2 1 S.0 98 26 15
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118 Rar 6 0 62 30 C C 3 C 2 R.ar 33 C C 2 1 C.0 99 26 1
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119 R 6 0 62 30 C C 3 C 2 R. 33 C C 2 1 C.0 100 26 1
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120 Nr 6 0 62 30 C C 3 C 2 Nr. 33 C C 2 1 C.0 101 26 8
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121 O.co2 8 2 20 7 O O2 0 O 86 O.co2 9 O2 O_3 26 12 O.R 102 32 7
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122 So 16 2 49 18 S SO2 0 S 161 S.O2 30 S3 S_3 12 14 S.4 103 30 17
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123 He 2 0 0 0 He 0 0 0 0 He 0 0 0 0 0 0 104 26 He
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124 Be 4 0 0 0 Be 0 0 0 0 Be 0 0 0 0 0 0 105 26 Be
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125 Ne 10 0 0 0 Ne 0 0 0 0 Ne 0 0 0 0 0 0 106 26 Ne
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126 Mg 12 0 0 0 Mg 0 0 0 0 Mg 0 0 0 0 0 0 107 26 Mg
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127 Sc 21 0 0 0 Sc 0 0 0 0 Sc 0 0 0 0 0 0 108 26 Sc
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128 Ti 22 0 0 0 Ti 0 0 0 0 Ti 0 0 0 0 0 0 109 26 Ti
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129 Cr 24 0 0 0 Cr 0 0 0 0 Cr.oh 0 0 0 0 0 0 110 26 Cr
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130 Co 27 0 0 0 Co 0 0 0 0 Co.oh 0 0 0 0 0 0 111 26 Co
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131 Ga 31 0 0 0 Ga 0 0 0 0 Ga 0 0 0 0 0 0 112 26 Ga
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132 As 33 0 0 0 As 0 0 0 0 As 0 0 0 0 0 0 113 26 As
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133 Kr 36 0 0 0 Kr 0 0 0 0 Kr 0 0 0 0 0 0 114 26 Kr
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134 Rb 37 0 0 0 Rb 0 0 0 0 Rb 0 0 0 0 0 0 115 26 Rb
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135 Sr 38 0 0 0 Sr 0 0 0 0 Sr 0 0 0 0 0 0 116 26 Sr
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136 Y 39 0 0 0 Y 0 0 0 0 Y 0 0 0 0 0 0 117 26 Y
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137 Zr 40 0 0 0 Zr 0 0 0 0 Zr 0 0 0 0 0 0 118 26 Zr
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138 Nb 41 0 0 0 Nb 0 0 0 0 Nb 0 0 0 0 0 0 119 26 Nb
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139 Mo 42 0 0 0 Mo 0 0 0 0 Mo 0 0 0 0 0 0 120 26 Mo
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140 Tc 43 0 0 0 Tc 0 0 0 0 Tc 0 0 0 0 0 0 121 26 Tc
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141 Ru 44 0 0 0 Ru 0 0 0 0 Ru 0 0 0 0 0 0 122 26 Ru
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142 Rh 45 0 0 0 Rh 0 0 0 0 Rh 0 0 0 0 0 0 123 26 Rh
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143 Ag 47 0 0 0 Ag 0 0 0 0 Ag 0 0 0 0 0 0 124 26 Ag
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144 Cd 48 0 0 0 Cd 0 0 0 0 Cd 0 0 0 0 0 0 125 26 Cd
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145 In 49 0 0 0 In 0 0 0 0 In 0 0 0 0 0 0 126 26 In
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146 Sb 51 0 0 0 Sb 0 0 0 0 Sb 0 0 0 0 0 0 127 26 Sb
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147 Xe 54 0 0 0 Xe 0 0 0 0 Xe 0 0 0 0 0 0 128 26 Xe
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148 Cs 55 0 0 0 Cs 0 0 0 0 Cs 0 0 0 0 0 0 129 26 Cs
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149 Ba 56 0 0 0 Ba 0 0 0 0 Ba 0 0 0 0 0 0 130 26 Ba
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150 La 57 0 0 0 La 0 0 0 0 La 0 0 0 0 0 0 131 26 La
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151 Ce 58 0 0 0 Ce 0 0 0 0 Ce 0 0 0 0 0 0 132 26 Ce
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152 Pr 59 0 0 0 Pr 0 0 0 0 Pr 0 0 0 0 0 0 133 26 Pr
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153 Nd 60 0 0 0 Nd 0 0 0 0 Nd 0 0 0 0 0 0 134 26 Nd
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154 Pm 61 0 0 0 Pm 0 0 0 0 Pm 0 0 0 0 0 0 135 26 Pm
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155 Sm 62 0 0 0 Sm 0 0 0 0 Sm 0 0 0 0 0 0 136 26 Sm
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156 Eu 63 0 0 0 Eu 0 0 0 0 Eu 0 0 0 0 0 0 137 26 Eu
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157 Gd 64 0 0 0 Gd 0 0 0 0 Gd 0 0 0 0 0 0 138 26 Gd
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158 Tb 65 0 0 0 Tb 0 0 0 0 Tb 0 0 0 0 0 0 139 26 Tb
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159 Dy 66 0 0 0 Dy 0 0 0 0 Dy 0 0 0 0 0 0 140 26 Dy
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160 Ho 67 0 0 0 Ho 0 0 0 0 Ho 0 0 0 0 0 0 141 26 Ho
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161 Er 68 0 0 0 Er 0 0 0 0 Er 0 0 0 0 0 0 142 26 Er
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162 Tm 69 0 0 0 Tm 0 0 0 0 Tm 0 0 0 0 0 0 143 26 Tm
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163 Yb 70 0 0 0 Yb 0 0 0 0 Yb 0 0 0 0 0 0 144 26 Yb
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164 Lu 71 0 0 0 Lu 0 0 0 0 Lu 0 0 0 0 0 0 145 26 Lu
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165 Hf 72 0 0 0 Hf 0 0 0 0 Hf 0 0 0 0 0 0 146 26 Hf
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166 Ta 73 0 0 0 Ta 0 0 0 0 Ta 0 0 0 0 0 0 147 26 Ta
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167 Re 75 0 0 0 Re 0 0 0 0 Re 0 0 0 0 0 0 148 26 Re
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168 Os 76 0 0 0 Os 0 0 0 0 Os 0 0 0 0 0 0 149 26 Os
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169 Ir 77 0 0 0 Ir 0 0 0 0 Ir 0 0 0 0 0 0 150 26 Ir
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170 Au 79 0 0 0 Au 0 0 0 0 Au 0 0 0 0 0 0 151 26 Au
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171 Hg 80 0 0 0 Hg 0 0 0 0 Hg 0 0 0 0 0 0 152 26 Hg
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172 Tl 81 0 0 0 Tl 0 0 0 0 Tl 0 0 0 0 0 0 153 26 Tl
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173 Bi 83 0 0 0 Bi 0 0 0 0 Bi 0 0 0 0 0 0 154 26 Bi
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174 Po 84 0 0 0 Po 0 0 0 0 Po 0 0 0 0 0 0 155 26 Po
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175 At 85 0 0 0 At 0 0 0 0 At 0 0 0 0 0 0 156 26 At
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176 Rn 86 0 0 0 Rn 0 0 0 0 Rn 0 0 0 0 0 0 157 26 Rn
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177 Fr 87 0 0 0 Fr 0 0 0 0 Fr 0 0 0 0 0 0 158 26 Fr
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178 Ra 88 0 0 0 Ra 0 0 0 0 Ra 0 0 0 0 0 0 159 26 Ra
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179 Ac 89 0 0 0 Ac 0 0 0 0 Ac 0 0 0 0 0 0 160 26 Ac
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180 Th 90 0 0 0 Th 0 0 0 0 Th 0 0 0 0 0 0 161 26 Th
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181 Pa 91 0 0 0 Pa 0 0 0 0 Pa 0 0 0 0 0 0 162 26 Pa
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182 U 92 0 0 0 U 0 0 0 0 U 0 0 0 0 0 0 163 26 U
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183 Np 93 0 0 0 Np 0 0 0 0 Np 0 0 0 0 0 0 164 26 Np
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184 Pu 94 0 0 0 Pu 0 0 0 0 Pu 0 0 0 0 0 0 165 26 Pu
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185 Am 95 0 0 0 Am 0 0 0 0 Am 0 0 0 0 0 0 166 26 Am
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186 Cm 96 0 0 0 Cm 0 0 0 0 Cm 0 0 0 0 0 0 167 26 Cm
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187 Bk 97 0 0 0 Bk 0 0 0 0 Bk 0 0 0 0 0 0 168 26 Bk
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188 Cf 98 0 0 0 Cf 0 0 0 0 Cf 0 0 0 0 0 0 169 26 Cf
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189 Es 99 0 0 0 Es 0 0 0 0 Es 0 0 0 0 0 0 170 26 Es
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190 Fm 100 0 0 0 Fm 0 0 0 0 Fm 0 0 0 0 0 0 171 26 Fm
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191 Md 101 0 0 0 Md 0 0 0 0 Md 0 0 0 0 0 0 172 26 Md
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192 No 102 0 0 0 No 0 0 0 0 No 0 0 0 0 0 0 173 26 No
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193 Lr 103 0 0 0 Lr 0 0 0 0 Lr 0 0 0 0 0 0 174 26 Lr
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194 Rf 104 0 0 0 Rf 0 0 0 0 Rf 0 0 0 0 0 0 175 26 Rf
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195 Db 105 0 0 0 Db 0 0 0 0 Db 0 0 0 0 0 0 176 26 Db
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196 Sg 106 0 0 0 Sg 0 0 0 0 Sg 0 0 0 0 0 0 177 26 Sg
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197 Bh 107 0 0 0 Bh 0 0 0 0 Bh 0 0 0 0 0 0 178 26 Bh
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198 Hs 108 0 0 0 Hs 0 0 0 0 Hs 0 0 0 0 0 0 179 26 Hs
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199 Mt 109 0 0 0 Mt 0 0 0 0 Mt 0 0 0 0 0 0 180 26 Mt
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200 Ar 18 0 0 0 Ar 0 0 0 0 Ar 0 0 0 0 0 0 181 26 Ar
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201 B2 5 0 54 26 B B 0 B 53 B 26 B2 B_2 20 20 B.0 182 26 26
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202 B3 5 0 55 27 B B 0 B 53 B 26 B3 B_3 20 20 B.0 183 26 27
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203 N 7 0 62 30 N N 3 N 2 N. 33 N N 2 1 N.0 184 26 8
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204 HS 1 0 42 21 H H 0 H 11 H 13 H H_HB 15 25 H.1 185 26 5
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205 HB 1 0 42 21 H H 0 H 11 H 13 H H_b 15 25 H.1 186 26 5
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206 Oar 8 2 15 7 O O2 0 O 81 O.2 9 O2 O_R 11 11 O.3 187 26 7
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207 O1 8 0 62 30 O O 3 O 2 O. 33 O O_1 2 1 O.0 188 26 7
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208 HO 1 0 42 24 H H 0 H 11 H 13 H H_HB 15 6 H.1 189 26 24
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209 HO 1 0 42 24 H H 0 H 11 H 13 H H_HB 15 6 H.1 190 26 28
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210 O 8 2 20 7 O O3 0 O 86 O. 9 O3 O_3 26 12 O.3 191 26 46
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211 C3 6 3 3 1 C C3 4 C 64 C.3 1 C3 C_3 1 5 C.4 192 1 22
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212 Cr 24 0 0 0 Cr 0 0 0 0 Cr.th 0 0 0 0 0 0 193 26 Cr
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213 Du 0 0 61 0 Du Du 0 Z 0 Lp 26 Du Du 20 25 un.0 194 26 0
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