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1 ######################################################################
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2 # Copyright OELIB: OpenEye Scientific Software, Santa Fe,
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3 # U.S.A., 1999,2000,2001
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4 # Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
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5 # Tuebingen, Germany, 2001,2002,2003,2004,2005
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6 # Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
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7 # 2003,2004,2005
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8 #
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9 # Authors: Stephen Jelfs
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10 # Joerg Kurt Wegner, me@cheminformatics.eu
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11 #
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12 # This program is free software; you can redistribute it and/or modify
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13 # it under the terms of the GNU General Public License as published by
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14 # the Free Software Foundation version 2 of the License.
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15 #
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16 # This program is distributed in the hope that it will be useful,
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17 # but WITHOUT ANY WARRANTY; without even the implied warranty of
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18 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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19 # GNU General Public License for more details.
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20 ######################################################################
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21 # MR Atomic Contributions
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22 # ref. Wildman, S.A. and Crippen, G.M., J. Chem. Inf. Comput.
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23 # Sci., 1999, 39, 868-873.
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24 # Table below is adapted from above ref.
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25 ######################################################################
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26 ;hydrogen
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27 [*] 1.112
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28 [#6] 1.057
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29 [#1] 1.057
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30 [O][CX4] 1.395
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31 [O]c 1.395
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32 [O][#5] 1.395
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33 [O][#14] 1.395
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34 [O][#15] 1.395
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35 [O][#33] 1.395
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36 [O][#50] 1.395
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37 [#5] 1.395
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38 [#14] 1.395
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39 [#15] 1.395
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40 [#16] 1.395
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41 [#50] 1.395
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42 [#7] 0.9627
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43 [O][#7] 0.9627
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44 [O]C=[#6] 1.805
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45 [O]C=[#7] 1.805
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46 [O]C=O 1.805
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47 [O]C=S 1.805
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48 [O]O 1.805
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49 [O]S 1.805
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50 ;heavy
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51 [*] 0
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52 [#6] 3.243
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53 [CH4] 2.503
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54 [CH3]C 2.503
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55 [CH2](C)C 2.503
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56 [CH](C)(C)C 2.433
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57 [C](C)(C)(C)C 2.433
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58 [CH3][O,N,F,Cl,Br,#15,#16,#53;!a] 2.753
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59 [CH2X4][O,N,F,Cl,Br,#15,#16,#53;!a] 2.753
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60 [CHX4][O,N,F,Cl,Br,#15,#16,#53;!a] 2.731
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61 [CH0X4][O,N,F,Cl,Br,#15,#16,#53;!a] 2.731
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62 [C]=[A!#6] 5.007
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63 [CH2]=C 3.513
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64 [CH1](=C)A 3.513
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65 [CH0](=C)(A)A 3.513
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66 [C](=C)=C 3.513
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67 [CX2]#A 3.888
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68 [CH3]c 2.464
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69 [CH3][a!#6] 2.412
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70 [CH2X4]a 2.488
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71 [CHX4]a 2.582
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72 [CH0X4]a 2.576
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73 [c][#5,#14,#15,#33,#34,#50,#80] 4.041
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74 [c][#9] 3.257
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75 [c][#17] 3.564
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76 [c][#35] 3.18
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77 [c][#53] 3.104
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78 [cH] 3.35
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79 [c](:a)(:a):a 4.346
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80 [c](:a)(:a)-a 3.904
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81 [c](:a)(:a)-C 3.509
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82 [c](:a)(:a)-N 4.067
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83 [c](:a)(:a)-O 3.853
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84 [c](:a)(:a)-S 2.673
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85 [c](:a)(:a)=C 3.135
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86 [c](:a)(:a)=N 3.135
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87 [c](:a)(:a)=O 3.135
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88 [C](=C)(a)A 4.305
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89 [C](=C)(c)a 4.305
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90 [CH](=C)a 4.305
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91 [C]=c 4.305
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92 [CX4][!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35;!#53] 2.693
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93 [#7] 2.134
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94 [NH2+0]A 2.262
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95 [NH+0](A)A 2.173
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96 [NH2+0]a 2.827
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97 [NH+0](A)a 3
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98 [NH+0](a)a 3
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99 [NH+0]=A 1.757
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100 [NH+0]=a 1.757
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101 [N+0](=A)A 2.428
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102 [N+0](=A)a 2.428
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103 [N+0](=a)A 2.428
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104 [N+0](=a)a 2.428
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105 [N+0](A)(A)A 1.839
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106 [N+0](a)(A)A 2.819
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107 [N+0](a)(a)A 2.819
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108 [N+0](a)(a)a 2.819
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109 [N+0]#A 1.725
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110 [NH3+*] 2.134
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111 [NH2+*] 2.134
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112 [NH+*] 2.134
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113 [n+0] 2.202
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114 [n+*] 2.134
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115 [NH0+*](A)(A)(A)A 0.2604
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116 [NH0+*](=A)(A)A 0.2604
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117 [NH0+*](=A)(A)a 0.2604
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118 [NH0+*](=[#6])=[#7] 0.2604
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119 [N+*]#A 3.359
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120 [N-*] 3.359
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121 [N+*](=[N-*])=N 3.359
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122 [#8] 0.6865
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123 [o] 1.08
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124 [OH] 0.8238
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125 [OH2] 0.8238
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126 [O](C)C 1.085
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127 [OH0](C)[A!#6] 1.085
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128 [OH0]([A!#6])[A!#6] 1.085
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129 [O](A)a 1.182
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130 [O](a)a 1.182
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131 [O]=[#8] 3.367
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132 [O]=[#7] 3.367
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133 [OX1-*][#7] 3.367
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134 [OX1-*][#16] 0.7774
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135 [OX1-*][#15;#33;#43;#53] 0
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136 [O]=c 3.135
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137 [O]=[CH]C 0
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138 [O]=C(C)C 0
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139 [O]=[CH0](C)[A;!6] 0
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140 [O]=[CH]N 0
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141 [O]=[CH]O 0
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142 [O]=[CH2] 0
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143 [O]=[CX2]=O 0
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144 [O]=[CH]c 0.2215
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145 [O]=C(C)c 0.2215
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146 [O]=C(c)c 0.2215
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147 [O]=[CH0](c)[a!#6] 0.2215
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148 [O]=[CH0](c)[A!#6] 0.2215
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149 [O]=[CH0](C)[a!#6] 0.2215
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150 [O]=C([A!#6])[A!#6] 0.389
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151 [O]=C([A!#6])[a!#6] 0.389
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152 [O]=C([a!#6])[a!#6] 0.389
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153 [O-1]C(=O) 0.6865
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154 [#9-0] 1.108
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155 [#17-0] 5.853
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156 [#35-0] 8.927
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157 [#53-0] 14.02
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158 [#9-*] 1.108
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159 [#17-*] 5.853
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160 [#35-*] 8.927
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161 [#53-*] 14.02
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162 [#53+*] 14.02
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163 [#15] 6.920
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164 [S-0] 7.591
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165 [S-*] 7.365
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166 [S+*] 7.365
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167 [s] 6.691
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168 [B,Si,Ga,Ge,As,Se,Sn,Te,Pb,Nc,Nr,Kr,Xe,Rn] 5.754
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