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CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:13:59 -0400
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6:decca54699e3 7:bfab27640f5e
1 ######################################################################
2 # Copyright OELIB: OpenEye Scientific Software, Santa Fe,
3 # U.S.A., 1999,2000,2001
4 # Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
5 # Tuebingen, Germany, 2001,2002,2003,2004,2005
6 # Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
7 # 2003,2004,2005
8 #
9 # Authors: Stephen Jelfs
10 # Joerg Kurt Wegner, me@cheminformatics.eu
11 #
12 # This program is free software; you can redistribute it and/or modify
13 # it under the terms of the GNU General Public License as published by
14 # the Free Software Foundation version 2 of the License.
15 #
16 # This program is distributed in the hope that it will be useful,
17 # but WITHOUT ANY WARRANTY; without even the implied warranty of
18 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 # GNU General Public License for more details.
20 ######################################################################
21 # LopP Atomic Contributions
22 # ref. Wildman, S.A. and Crippen, G.M., J. Chem. Inf. Comput. Sci.,
23 # 1999, 39, 868-873.
24 # Table below is adapted from above ref.
25 ######################################################################
26 ;hydrogen
27 [*] 0.1125
28 [#6] 0.123
29 [#1] 0.123
30 [O][CX4] -0.2677
31 [O]c -0.2677
32 [O][#5] -0.2677
33 [O][#14] -0.2677
34 [O][#15] -0.2677
35 [O][#33] -0.2677
36 [O][#50] -0.2677
37 [#5] -0.2677
38 [#14] -0.2677
39 [#15] -0.2677
40 [#16] -0.2677
41 [#50] -0.2677
42 [#7] 0.2142
43 [O][#7] 0.2142
44 [O]C=[#6] 0.298
45 [O]C=[#7] 0.298
46 [O]C=O 0.298
47 [O]C=S 0.298
48 [O]O 0.298
49 [O]S 0.298
50 ;heavy
51 [*] 0
52 [#6] 0.0813
53 [CH4] 0.1441
54 [CH3]C 0.1441
55 [CH2](C)C 0.1441
56 [CH](C)(C)C 0
57 [C](C)(C)(C)C 0
58 [CH3][O,N,F,Cl,Br,#15,#16,#53;!a] -0.2035
59 [CH2X4][O,N,F,Cl,Br,#15,#16,#53;!a] -0.2035
60 [CHX4][O,N,F,Cl,Br,#15,#16,#53;!a] -0.2051
61 [CH0X4][O,N,F,Cl,Br,#15,#16,#53;!a] -0.2051
62 [C]=[A!#6] -0.2783
63 [CH2]=C 0.1551
64 [CH1](=C)A 0.1551
65 [CH0](=C)(A)A 0.1551
66 [C](=C)=C 0.1551
67 [CX2]#A 0.0017
68 [CH3]c 0.0845
69 [CH3][a!#6] -0.1444
70 [CH2X4]a -0.0516
71 [CHX4]a 0.1193
72 [CH0X4]a -0.0967
73 [c][#5,#14,#15,#33,#34,#50,#80] -0.5443
74 [c][#9] 0
75 [c][#17] 0.245
76 [c][#35] 0.198
77 [c][#53] 0
78 [cH] 0.1581
79 [c](:a)(:a):a 0.2955
80 [c](:a)(:a)-a 0.2713
81 [c](:a)(:a)-C 0.136
82 [c](:a)(:a)-N 0.4619
83 [c](:a)(:a)-O 0.5437
84 [c](:a)(:a)-S 0.1893
85 [c](:a)(:a)=C -0.8186
86 [c](:a)(:a)=N -0.8186
87 [c](:a)(:a)=O -0.8186
88 [C](=C)(a)A 0.264
89 [C](=C)(c)a 0.264
90 [CH](=C)a 0.264
91 [C]=c 0.264
92 [CX4][!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35;!#53;!#1] 0.2148
93 [#7] -0.4806
94 [NH2+0]A -1.019
95 [NH+0](A)A -0.7096
96 [NH2+0]a -1.027
97 [NH+0](A)a -0.5188
98 [NH+0](a)a -0.5188
99 [NH+0]=A 0.0839
100 [NH+0]=a 0.0839
101 [N+0](=A)A 0.1836
102 [N+0](=A)a 0.1836
103 [N+0](=a)A 0.1836
104 [N+0](=a)a 0.1836
105 [N+0](A)(A)A -0.3187
106 [N+0](a)(A)A -0.4458
107 [N+0](a)(a)A -0.4458
108 [N+0](a)(a)a -0.4458
109 [N+0]#A 0.01508
110 [NH3+*] -1.95
111 [NH2+*] -1.95
112 [NH+*] -1.95
113 [n+0] -0.3239
114 [n+*] -1.119
115 [NH0+*](A)(A)(A)A -0.3396
116 [NH0+*](=A)(A)A -0.3396
117 [NH0+*](=A)(A)a -0.3396
118 [NH0+*](=[#6])=[#7] -0.3396
119 [N+*]#A 0.2887
120 [N-*] 0.2887
121 [N+*](=[N-*])=N 0.2887
122 [#8] -0.1188
123 [o] 0.1552
124 [OH] -0.2893
125 [OH2] -0.2893
126 [O](C)C -0.0684
127 [OH0](C)[A!#6] -0.0684
128 [OH0]([A!#6])[A!#6] -0.0684
129 [O]([A;!#1])a -0.4195
130 [O](a)a -0.4195
131 [O]=[#8] 0.0335
132 [O]=[#7] 0.0335
133 [OX1-*][#7] 0.0335
134 [OX1-*][#16] -0.3339
135 [OX1-*][#15;#33;#43;#53] -1.189
136 [O]=c 0.1788
137 [O]=[CH]C -0.1526
138 [O]=C(C)C -0.1526
139 [O]=[CH0](C)[A;!6] -0.1526
140 [O]=[CH]N -0.1526
141 [O]=[CH]O -0.1526
142 [O]=[CH2] -0.1526
143 [O]=[CX2]=O -0.1526
144 [O]=[CH]c 0.1129
145 [O]=C(C)c 0.1129
146 [O]=C(c)c 0.1129
147 [O]=[CH0](c)[a!#6] 0.1129
148 [O]=[CH0](c)[A!#6] 0.1129
149 [O]=[CH0](C)[a!#6] 0.1129
150 [O]=C([A!#6])[A!#6] 0.4833
151 [O]=C([A!#6])[a!#6] 0.4833
152 [O]=C([a!#6])[a!#6] 0.4833
153 [O-1]C(=O) -1.326
154 [#9-0] 0.4202
155 [#17-0] 0.6895
156 [#35-0] 0.8456
157 [#53-0] 0.8857
158 [#9-*] -2.996
159 [#17-*] -2.996
160 [#35-*] -2.996
161 [#53-*] -2.996
162 [#53+*] -2.996
163 [#15] 0.8612
164 [S-0] 0.6482
165 [S-*] -0.0024
166 [S+*] -0.0024
167 [s] 0.6237
168 [B,Si,Ga,Ge,As,Se,Sn,Te,Pb,Nc,Nr,Kr,Xe,Rn] -0.3808
169 [Fe,Cu,Zn,Tc,Cd,Pt,Au,Hg] -0.0025