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1 RBT_PARAMETER_FILE_V1.00
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2 TITLE vdW parameters from Tripos 5.2 forcefield and GOLD paper
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3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/Tripos52_vdw.prm#2 $
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4 ################################################################################
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5 #
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6 # Revision history:
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7 #
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8 # 15 May 2002 (DM) Added extended types (carbons with implicit Hs,
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9 # plus polar H)
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10 # 13 May 2002 (DM) Initial version from J Comp Chem, 10 (1989) 982-1012
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11 # and J Mol Biol, 267 (1997) 727-748
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12 ################################################################################
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13 #
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14 # Hydrogen
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15 #
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16 SECTION H
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17 R 1.500
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18 K 0.042
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19 IP 13.60
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20 POL 4.00
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21 END_SECTION
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22
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23 SECTION H.P
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24 R 1.200
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25 K 0.042
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26 IP 13.60
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27 POL 4.00
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28 isHBD TRUE
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29 END_SECTION
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30 #
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31 # Carbon
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32 #
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33 SECTION C.cat
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34 R 1.700
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35 K 0.107
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36 IP 15.62
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37 POL 13.80
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38 END_SECTION
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39
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40 SECTION C.3
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41 R 1.700
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42 K 0.107
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43 IP 14.61
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44 POL 13.80
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45 END_SECTION
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46 #
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47 # Increment R by 0.1 for each implicit hydrogen
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48 # Need to adjust POL to maintain same well depth
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49 # Leave K untouched for now
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50
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51
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52 SECTION C.3.H1
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53 R 1.800
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54 K 0.107
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55 IP 14.61
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56 POL 16.38
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57 END_SECTION
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58
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59 SECTION C.3.H2
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60 R 1.900
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61 K 0.107
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62 IP 14.61
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63 POL 19.27
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64 END_SECTION
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65
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66 SECTION C.3.H3
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67 R 2.000
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68 K 0.107
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69 IP 14.61
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70 POL 22.47
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71 END_SECTION
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72
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73 SECTION C.2
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74 R 1.700
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75 K 0.107
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76 IP 15.62
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77 POL 13.80
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78 END_SECTION
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79
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80 SECTION C.2.H1
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81 R 1.800
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82 K 0.107
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83 IP 15.62
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84 POL 16.38
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85 END_SECTION
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86
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87 SECTION C.2.H2
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88 R 1.900
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89 K 0.107
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90 IP 15.62
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91 POL 19.27
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92 END_SECTION
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93
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94 SECTION C.ar
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95 R 1.700
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96 K 0.107
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97 IP 15.62
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98 POL 13.80
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99 END_SECTION
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100
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101 SECTION C.ar.H1
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102 R 1.800
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103 K 0.107
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104 IP 15.62
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105 POL 16.38
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106 END_SECTION
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107
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108 SECTION C.1
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109 R 1.700
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110 K 0.107
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111 IP 17.47
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112 POL 13.80
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113 END_SECTION
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114
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115 SECTION C.1.H1
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116 R 1.800
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117 K 0.107
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118 IP 17.47
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119 POL 16.38
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120 END_SECTION
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121 #
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122 # Nitrogen
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123 #
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124 SECTION N.4
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125 R 1.550
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126 K 0.095
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127 IP 33.29
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128 POL 8.40
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129 END_SECTION
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130
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131 SECTION N.3
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132 R 1.550
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133 K 0.095
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134 IP 18.93
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135 POL 8.40
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136 isHBA TRUE
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137 END_SECTION
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138
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139 SECTION N.pl3
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140 R 1.550
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141 K 0.095
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142 IP 19.72
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143 POL 8.40
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144 END_SECTION
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145
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146 SECTION N.am
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147 R 1.550
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148 K 0.095
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149 IP 19.72
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150 POL 8.40
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151 END_SECTION
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152
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153 SECTION N.2
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154 R 1.550
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155 K 0.095
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156 IP 22.10
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157 POL 8.40
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158 isHBA TRUE
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159 END_SECTION
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160
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161 SECTION N.ar
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162 R 1.550
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163 K 0.095
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164 IP 22.10
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165 POL 8.40
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166 isHBA TRUE
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167 END_SECTION
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168
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169 SECTION N.1
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170 R 1.550
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171 K 0.095
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172 IP 23.91
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173 POL 8.40
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174 isHBA TRUE
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175 END_SECTION
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176 #
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177 # Oxygen
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178 #
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179 SECTION O.co2
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180 R 1.520
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181 K 0.116
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182 IP 35.12
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183 POL 5.4
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184 isHBA TRUE
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185 END_SECTION
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186
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187 SECTION O.3
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188 R 1.520
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189 K 0.116
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190 IP 24.39
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191 POL 5.40
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192 isHBA TRUE
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193 END_SECTION
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194
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195 SECTION O.2
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196 R 1.520
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197 K 0.116
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198 IP 26.65
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199 POL 5.40
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200 isHBA TRUE
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201 END_SECTION
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202 #
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203 # Sulphur
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204 #
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205 SECTION S.3
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206 R 1.800
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207 K 0.314
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208 IP 15.50
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209 POL 29.40
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210 END_SECTION
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211
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212 SECTION S.o
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213 R 1.700
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214 K 0.314
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215 IP 15.50
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216 POL 29.40
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217 END_SECTION
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218
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219 SECTION S.o2
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220 R 1.700
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221 K 0.314
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222 IP 15.50
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223 POL 29.40
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224 END_SECTION
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225
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226 SECTION S.2
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227 R 1.800
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228 K 0.314
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229 IP 17.78
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230 POL 29.40
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231 END_SECTION
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232 #
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233 # Phosphorous
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234 #
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235 SECTION P.3
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236 R 1.800
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237 K 0.314
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238 IP 16.78
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239 POL 40.6
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240 END_SECTION
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241 #
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242 # Halides
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243 #
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244 SECTION F
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245 R 1.470
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246 K 0.109
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247 IP 20.86
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248 POL 3.70
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249 END_SECTION
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250
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251 SECTION Cl
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252 R 1.750
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253 K 0.314
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254 IP 15.03
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255 POL 21.80
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256 END_SECTION
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257
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258 SECTION Br
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259 R 1.850
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260 K 0.434
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261 IP 13.10
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262 POL 31.20
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263 END_SECTION
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264
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265 SECTION I
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266 R 1.980
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267 K 0.623
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268 IP 12.67
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269 POL 49.00
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270 END_SECTION
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271 #
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272 # Metals
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273 #
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274 SECTION Na
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275 R 1.200
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276 K 0.400
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277 END_SECTION
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278
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279 SECTION K
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280 R 1.200
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281 K 0.400
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282 END_SECTION
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283
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284 SECTION Ca
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285 R 1.200
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286 K 0.600
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287 END_SECTION
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288
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289 SECTION Li
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290 R 1.200
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291 K 0.400
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292 END_SECTION
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293
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294 SECTION Al
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295 R 1.200
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296 K 0.042
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297 END_SECTION
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298
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299 SECTION Si
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300 R 1.200
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301 K 0.042
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302 END_SECTION
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303 #
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304 # Undefined types
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305 #
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306 SECTION UNDEFINED
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307 R 1.200
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308 K 0.042
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309 END_SECTION
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310
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311 SECTION Du
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312 R 1.200
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313 K 0.042
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314 END_SECTION
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315
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316 SECTION LP
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317 R 1.200
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318 K 0.042
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319 END_SECTION
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