VENDOR: http://joelib.sf.net RELEASE_VERSION: $Revision: 1.2 $ RELEASE_DATE: $Date: 2005/01/07 07:18:15 $ ######################################################################## # Copyright OELIB: OpenEye Scientific Software, Santa Fe, # U.S.A., 1999,2000,2001 # Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of # Tuebingen, Germany, 2001,2002,2003,2004,2005 # Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany, # 2003,2004,2005 # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation version 2 of the License. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. ######################################################################## # LopP Atomic Contributions # ref. Wildman, S.A. and Crippen, G.M., J. Chem. Inf. Comput. Sci., 1999, 39, 868-873. # Table below is adapted from above ref. uncommon p- and d-block elements have not been included. ######################################################################## ;hydrogen [*] 0.1125 [#6] 0.123 [#1] 0.123 [O][CX4] -0.2677 [O]c -0.2677 [O][#5] -0.2677 [O][#14] -0.2677 [O][#15] -0.2677 [O][#33] -0.2677 [O][#50] -0.2677 [#5] -0.2677 [#14] -0.2677 [#15] -0.2677 [#16] -0.2677 [#50] -0.2677 [#7] 0.2142 [O][#7] 0.2142 [O]C=[#6] 0.298 [O]C=[#7] 0.298 [O]C=O 0.298 [O]C=S 0.298 [O]O 0.298 [O]S 0.298 ;heavy [*] 0 [#6] 0.0813 [CH4] 0.1441 [CH3]C 0.1441 [CH2](C)C 0.1441 [CH](C)(C)C 0 [C](C)(C)(C)C 0 [CH3][O,N,F,Cl,Br,#15,#16,#53;!a] -0.2035 [CH2X4][O,N,F,Cl,Br,#15,#16,#53;!a] -0.2035 [CHX4][O,N,F,Cl,Br,#15,#16,#53;!a] -0.2051 [CH0X4][O,N,F,Cl,Br,#15,#16,#53;!a] -0.2051 [C]=[A!#6] -0.2783 [CH2]=C 0.1551 [CH1](=C)A 0.1551 [CH0](=C)(A)A 0.1551 [C](=C)=C 0.1551 [CX2]#A 0.0017 [CH3]c 0.0845 [CH3][a!#6] -0.1444 [CH2X4]a -0.0516 [CHX4]a 0.1193 [CH0X4]a -0.0967 [c][#5,#14,#15,#33,#34,#50,#80] -0.5443 [c][#9] 0 [c][#17] 0.245 [c][#35] 0.198 [c][#53] 0 [cH] 0.1581 [c](:a)(:a):a 0.2955 [c](:a)(:a)-a 0.2713 [c](:a)(:a)-C 0.136 [c](:a)(:a)-N 0.4619 [c](:a)(:a)-O 0.5437 [c](:a)(:a)-S 0.1893 [c](:a)(:a)=C -0.8186 [c](:a)(:a)=N -0.8186 [c](:a)(:a)=O -0.8186 [C](=C)(a)A 0.264 [C](=C)(c)a 0.264 [CH](=C)a 0.264 [C]=c 0.264 [CX4][!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35;!#53] 0.2148 [#7] -0.4806 [NH2+0]A -1.019 [NH+0](A)A -0.7096 [NH2+0]a -1.027 [NH+0](A)a -0.5188 [NH+0](a)a -0.5188 [NH+0]=A 0.0839 [NH+0]=a 0.0839 [N+0](=A)A 0.1836 [N+0](=A)a 0.1836 [N+0](=a)A 0.1836 [N+0](=a)a 0.1836 [N+0](A)(A)A -0.3187 [N+0](a)(A)A -0.4458 [N+0](a)(a)A -0.4458 [N+0](a)(a)a -0.4458 [N+0]#A 0.01508 [NH3+*] -1.95 [NH2+*] -1.95 [NH+*] -1.95 [n+0] -0.3239 [n+*] -1.119 [NH0+*](A)(A)(A)A -0.3396 [NH0+*](=A)(A)A -0.3396 [NH0+*](=A)(A)a -0.3396 [NH0+*](=[#6])=[#7] -0.3396 [N+*]#A 0.2887 [N-*] 0.2887 [N+*](=[N-*])=N 0.2887 [#8] -0.1188 [o] 0.1552 [OH] -0.2893 [OH2] -0.2893 [O](C)C -0.0684 [OH0](C)[A!#6] -0.0684 [OH0]([A!#6])[A!#6] -0.0684 [O](A)a -0.4195 [O](a)a -0.4195 [O]=[#8] 0.0335 [O]=[#7] 0.0335 [OX1-*][#7] 0.0335 [OX1-*][#16] -0.3339 [OX1-*][#15;#33;#43;#53] -1.189 [O]=c 0.1788 [O]=[CH]C -0.1526 [O]=C(C)C -0.1526 [O]=[CH0](C)[A;!6] -0.1526 [O]=[CH]N -0.1526 [O]=[CH]O -0.1526 [O]=[CH2] -0.1526 [O]=[CX2]=O -0.1526 [O]=[CH]c 0.1129 [O]=C(C)c 0.1129 [O]=C(c)c 0.1129 [O]=[CH0](c)[a!#6] 0.1129 [O]=[CH0](c)[A!#6] 0.1129 [O]=[CH0](C)[a!#6] 0.1129 [O]=C([A!#6])[A!#6] 0.4833 [O]=C([A!#6])[a!#6] 0.4833 [O]=C([a!#6])[a!#6] 0.4833 [O-1]C(=O) -1.326 [#9-0] 0.4202 [#17-0] 0.6895 [#35-0] 0.8456 [#53-0] 0.8857 [#9-*] -2.996 [#17-*] -2.996 [#35-*] -2.996 [#53-*] -2.996 [#53+*] -2.996 [#15] 0.8612 [S-0] 0.6482 [S-*] -0.0024 [S+*] -0.0024 [s] 0.6237 [B,Si,Ga,Ge,As,Se,Sn,Te,Pb,Nc,Nr,Kr,Xe,Rn] -0.3808 [Fe,Cu,Zn,Tc,Cd,Pt,Au,Hg] -0.0025