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1 #
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2 # $RCSfile: MDLValenceModelData.csv,v $
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3 # $Date: 2015/02/28 20:48:22 $
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4 # $Revision: 1.6 $
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5 #
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6 # Author: Manish Sud <msud@san.rr.com>
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7 #
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8 # Copyright (C) 2015 Manish Sud. All rights reserved.
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9 #
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10 # This file is part of MayaChemTools.
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11 #
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12 # MayaChemTools is free software; you can redistribute it and/or modify it under
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13 # the terms of the GNU Lesser General Public License as published by the Free
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14 # Software Foundation; either version 3 of the License, or (at your option) any
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15 # later version.
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16 #
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17 # MayaChemTools is distributed in the hope that it will be useful, but without
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18 # any warranty; without even the implied warranty of merchantability of fitness
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19 # for a particular purpose. See the GNU Lesser General Public License for more
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20 # details.
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21 #
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22 # You should have received a copy of the GNU Lesser General Public License
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23 # along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or
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24 # write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,
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25 # Boston, MA, 02111-1307, USA.
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26 #
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27 # Original data source:
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28 # o Roger Sayle (NextMoveSoftware.com)
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29 #
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30 # Notes:
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31 # o Data extracted from information provided by Roger through personal
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32 # communication and formatted into the current format
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33 # o Formal charge and common valence information is used to calculate the
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34 # number of implicit hydrogens on an atom during MDL valence model
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35 # o For elements not listed in this file or the listed elements with no explicit
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36 # formal charge, no implicit hydrogens are added to atoms during MDL
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37 # valence model
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38 #
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39 #
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40 "AtomicNumber","ElementSymbol","FormalCharge","CommonValences"
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41 "1","H","0","1"
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42 "3","Li","0","1"
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43 "4","Be","0","2"
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44 "4","Be","1","1"
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45 "5","B","-4","1"
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46 "5","B","-3","2"
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47 "5","B","-2","3,5"
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48 "5","B","-1","4"
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49 "5","B","0","3"
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50 "5","B","1","2"
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51 "5","B","2","1"
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52 "6","C","-3","1"
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53 "6","C","-2","2"
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54 "6","C","-1","3,5"
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55 "6","C","0","4"
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56 "6","C","1","3"
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57 "6","C","2","2"
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58 "6","C","3","1"
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59 "7","N","-2","1"
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60 "7","N","-1","2"
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61 "7","N","0","3,5"
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62 "7","N","1","4"
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63 "7","N","2","3"
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64 "7","N","3","2"
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65 "7","N","4","1"
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66 "8","O","-1","1"
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67 "8","O","0","2"
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68 "8","O","1","3,5"
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69 "8","O","2","4"
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70 "8","O","3","3"
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71 "8","O","4","2"
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72 "8","O","5","1"
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73 "9","F","0","1"
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74 "9","F","1","2"
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75 "9","F","2","3,5"
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76 "9","F","3","4"
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77 "9","F","4","3"
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78 "9","F","5","2"
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79 "9","F","6","1"
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80 "11","Na","0","1"
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81 "12","Mg","0","2"
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82 "12","Mg","1","1"
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83 "13","Al","-4","1,3,5,7"
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84 "13","Al","-3","2,4,6"
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85 "13","Al","-2","3,5"
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86 "13","Al","-1","4"
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87 "13","Al","0","3"
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88 "13","Al","1","2"
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89 "13","Al","2","1"
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90 "14","Si","-3","1,3,5,7"
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91 "14","Si","-2","2,4,6"
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92 "14","Si","-1","3,5"
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93 "14","Si","0","4"
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94 "14","Si","1","3"
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95 "14","Si","2","2"
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96 "14","Si","3","1"
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97 "15","P","-2","1,3,5,7"
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98 "15","P","-1","2,4,6"
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99 "15","P","0","3,5"
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100 "15","P","1","4"
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101 "15","P","2","3"
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102 "15","P","3","2"
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103 "15","P","4","1"
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104 "16","S","-1","1,3,5,7"
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105 "16","S","0","2,4,6"
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106 "16","S","1","3,5"
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107 "16","S","2","4"
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108 "16","S","3","3"
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109 "16","S","4","2"
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110 "16","S","5","1"
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111 "17","Cl","0","1,3,5,7"
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112 "17","Cl","1","2,4,6"
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113 "17","Cl","2","3,5"
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114 "17","Cl","3","4"
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115 "17","Cl","4","3"
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116 "17","Cl","5","2"
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117 "17","Cl","6","1"
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118 "19","K","0","1"
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119 "20","Ca","0","2"
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120 "20","Ca","1","1"
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121 "31","Ga","-4","1,3,5,7"
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122 "31","Ga","-3","2,4,6"
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123 "31","Ga","-2","3,5"
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124 "31","Ga","-1","4"
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125 "31","Ga","0","3"
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126 "31","Ga","2","1"
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127 "32","Ge","-3","1,3,5,7"
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128 "32","Ge","-2","2,4,6"
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129 "32","Ge","-1","3,5"
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130 "32","Ge","0","4"
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131 "32","Ge","1","3"
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132 "32","Ge","3","1"
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133 "33","As","-2","1,3,5,7"
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134 "33","As","-1","2,4,6"
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135 "33","As","0","3,5"
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136 "33","As","1","4"
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137 "33","As","2","3"
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138 "33","As","4","1"
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139 "34","Se","-1","1,3,5,7"
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140 "34","Se","0","2,4,6"
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141 "34","Se","1","3,5"
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142 "34","Se","2","4"
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143 "34","Se","3","3"
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144 "34","Se","5","1"
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145 "35","Br","0","1,3,5,7"
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146 "35","Br","1","2,4,6"
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147 "35","Br","2","3,5"
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148 "35","Br","3","4"
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149 "35","Br","4","3"
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150 "35","Br","6","1"
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151 "37","Rb","0","1"
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152 "38","Sr","0","2"
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153 "38","Sr","1","1"
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154 "49","In","-4","1,3,5,7"
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155 "49","In","-3","2,4,6"
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156 "49","In","-2","3,5"
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157 "49","In","-1","2,4"
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158 "49","In","0","3"
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159 "49","In","2","1"
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160 "50","Sn","-3","1,3,5,7"
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161 "50","Sn","-2","2,4,6"
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162 "50","Sn","-1","3,5"
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163 "50","Sn","0","2,4"
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164 "50","Sn","1","3"
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165 "50","Sn","3","1"
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166 "51","Sb","-2","1,3,5,7"
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167 "51","Sb","-1","2,4,6"
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168 "51","Sb","0","3,5"
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169 "51","Sb","1","2,4"
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170 "51","Sb","2","3"
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171 "51","Sb","4","1"
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172 "52","Te","-1","1,3,5,7"
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173 "52","Te","0","2,4,6"
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174 "52","Te","1","3,5"
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175 "52","Te","2","2,4"
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176 "52","Te","3","3"
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177 "52","Te","5","1"
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178 "53","I","0","1,3,5,7"
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179 "53","I","1","2,4,6"
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180 "53","I","2","3,5"
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181 "53","I","3","2,4"
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182 "53","I","4","3"
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183 "53","I","6","1"
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184 "55","Cs","0","1"
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185 "56","Ba","0","2"
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186 "56","Ba","1","1"
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187 "81","Tl","-4","1,3,5,7"
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188 "81","Tl","-3","2,4,6"
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189 "81","Tl","-2","3,5"
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190 "81","Tl","-1","2,4"
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191 "81","Tl","0","1,3"
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192 "82","Pb","-3","1,3,5,7"
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193 "82","Pb","-2","2,4,6"
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194 "82","Pb","-1","3,5"
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195 "82","Pb","0","2,4"
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196 "82","Pb","1","3"
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197 "82","Pb","3","1"
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198 "83","Bi","-2","1,3,5,7"
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199 "83","Bi","-1","2,4,6"
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200 "83","Bi","0","3,5"
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201 "83","Bi","1","2,4"
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202 "83","Bi","2","3"
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203 "83","Bi","4","1"
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204 "84","Po","-1","1,3,5,7"
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205 "84","Po","0","2,4,6"
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206 "84","Po","1","3,5"
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207 "84","Po","2","2,4"
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208 "84","Po","3","3"
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209 "84","Po","5","1"
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210 "85","At","0","1,3,5,7"
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211 "85","At","1","2,4,6"
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212 "85","At","2","3,5"
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213 "85","At","3","2,4"
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214 "85","At","4","3"
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215 "85","At","6","1"
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216 "87","Fr","0","1"
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217 "88","Ra","0","2"
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218 "88","Ra","1","1"
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