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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 # Atomic Contributions to Polar Surface Area PSA
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22 # ref. Ertl P., Rohde R., Selzer P., J. Med. Chem. 2000, 43, 3714-3717
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23 ######################################################################
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24 ;heavy
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25 [*] 0.00
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26 [N](-*)(-*)-* 3.24
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27 [N](-*)=* 12.36
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28 [N]#* 23.79
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29 [N](-*)(=*)=* 11.68
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30 [N](=*)#* 13.60
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31 [N]1(-*)-*-*1 3.01
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32 [NH](-*)-* 12.03
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33 [NH]1-*-*1 21.94
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34 [NH]=* 23.85
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35 [NH2]-* 26.02
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36 [N+](-*)(-*)(-*)-* 0.00
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37 [N+](-*)(-*)=* 3.01
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38 [N+](-*)#* 4.36
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39 [NH+](-*)(-*)-* 4.44
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40 [NH+](-*)=* 13.97
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41 [NH2+](-*)-* 16.61
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42 [NH2+]=* 25.59
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43 [NH3+]-* 27.64
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44 [n](:*):* 12.89
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45 [n](:*)(:*):* 4.41
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46 [n](-*)(:*):* 4.93
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47 [n](=*)(:*):* 8.39
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48 [nH](:*):* 15.79
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49 [n+](:*)(:*):* 4.10
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50 [n+](-*)(:*):* 3.88
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51 [nH+](:*):* 14.14
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52 [O](-*)-* 9.23
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53 [O]1-*-*1 12.53
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54 [O]=* 17.07
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55 [OH]-* 20.23
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56 [O-]-* 23.06
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57 [o](:*):* 13.14
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58 [S](-*)-* 25.30
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59 [S]=* 32.09
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60 [S](-*)(-*)=* 19.21
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61 [S](-*)(-*)(=*)=* 8.38
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62 [SH]-* 38.80
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63 [s](:*):* 28.24
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64 [s](=*)(:*):* 21.70
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65 [P](-*)(-*)-* 13.59
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66 [P](-*)=* 34.14
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67 [P](-*)(-*)(-*)=* 9.81
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68 [PH](-*)(-*)=* 23.47
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