|
6
|
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 # MR Atomic Contributions
|
|
|
22 # ref. Wildman, S.A. and Crippen, G.M., J. Chem. Inf. Comput.
|
|
|
23 # Sci., 1999, 39, 868-873.
|
|
|
24 # Table below is adapted from above ref.
|
|
|
25 ######################################################################
|
|
|
26 ;hydrogen
|
|
|
27 [*] 1.112
|
|
|
28 [#6] 1.057
|
|
|
29 [#1] 1.057
|
|
|
30 [O][CX4] 1.395
|
|
|
31 [O]c 1.395
|
|
|
32 [O][#5] 1.395
|
|
|
33 [O][#14] 1.395
|
|
|
34 [O][#15] 1.395
|
|
|
35 [O][#33] 1.395
|
|
|
36 [O][#50] 1.395
|
|
|
37 [#5] 1.395
|
|
|
38 [#14] 1.395
|
|
|
39 [#15] 1.395
|
|
|
40 [#16] 1.395
|
|
|
41 [#50] 1.395
|
|
|
42 [#7] 0.9627
|
|
|
43 [O][#7] 0.9627
|
|
|
44 [O]C=[#6] 1.805
|
|
|
45 [O]C=[#7] 1.805
|
|
|
46 [O]C=O 1.805
|
|
|
47 [O]C=S 1.805
|
|
|
48 [O]O 1.805
|
|
|
49 [O]S 1.805
|
|
|
50 ;heavy
|
|
|
51 [*] 0
|
|
|
52 [#6] 3.243
|
|
|
53 [CH4] 2.503
|
|
|
54 [CH3]C 2.503
|
|
|
55 [CH2](C)C 2.503
|
|
|
56 [CH](C)(C)C 2.433
|
|
|
57 [C](C)(C)(C)C 2.433
|
|
|
58 [CH3][O,N,F,Cl,Br,#15,#16,#53;!a] 2.753
|
|
|
59 [CH2X4][O,N,F,Cl,Br,#15,#16,#53;!a] 2.753
|
|
|
60 [CHX4][O,N,F,Cl,Br,#15,#16,#53;!a] 2.731
|
|
|
61 [CH0X4][O,N,F,Cl,Br,#15,#16,#53;!a] 2.731
|
|
|
62 [C]=[A!#6] 5.007
|
|
|
63 [CH2]=C 3.513
|
|
|
64 [CH1](=C)A 3.513
|
|
|
65 [CH0](=C)(A)A 3.513
|
|
|
66 [C](=C)=C 3.513
|
|
|
67 [CX2]#A 3.888
|
|
|
68 [CH3]c 2.464
|
|
|
69 [CH3][a!#6] 2.412
|
|
|
70 [CH2X4]a 2.488
|
|
|
71 [CHX4]a 2.582
|
|
|
72 [CH0X4]a 2.576
|
|
|
73 [c][#5,#14,#15,#33,#34,#50,#80] 4.041
|
|
|
74 [c][#9] 3.257
|
|
|
75 [c][#17] 3.564
|
|
|
76 [c][#35] 3.18
|
|
|
77 [c][#53] 3.104
|
|
|
78 [cH] 3.35
|
|
|
79 [c](:a)(:a):a 4.346
|
|
|
80 [c](:a)(:a)-a 3.904
|
|
|
81 [c](:a)(:a)-C 3.509
|
|
|
82 [c](:a)(:a)-N 4.067
|
|
|
83 [c](:a)(:a)-O 3.853
|
|
|
84 [c](:a)(:a)-S 2.673
|
|
|
85 [c](:a)(:a)=C 3.135
|
|
|
86 [c](:a)(:a)=N 3.135
|
|
|
87 [c](:a)(:a)=O 3.135
|
|
|
88 [C](=C)(a)A 4.305
|
|
|
89 [C](=C)(c)a 4.305
|
|
|
90 [CH](=C)a 4.305
|
|
|
91 [C]=c 4.305
|
|
|
92 [CX4][!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35;!#53] 2.693
|
|
|
93 [#7] 2.134
|
|
|
94 [NH2+0]A 2.262
|
|
|
95 [NH+0](A)A 2.173
|
|
|
96 [NH2+0]a 2.827
|
|
|
97 [NH+0](A)a 3
|
|
|
98 [NH+0](a)a 3
|
|
|
99 [NH+0]=A 1.757
|
|
|
100 [NH+0]=a 1.757
|
|
|
101 [N+0](=A)A 2.428
|
|
|
102 [N+0](=A)a 2.428
|
|
|
103 [N+0](=a)A 2.428
|
|
|
104 [N+0](=a)a 2.428
|
|
|
105 [N+0](A)(A)A 1.839
|
|
|
106 [N+0](a)(A)A 2.819
|
|
|
107 [N+0](a)(a)A 2.819
|
|
|
108 [N+0](a)(a)a 2.819
|
|
|
109 [N+0]#A 1.725
|
|
|
110 [NH3+*] 2.134
|
|
|
111 [NH2+*] 2.134
|
|
|
112 [NH+*] 2.134
|
|
|
113 [n+0] 2.202
|
|
|
114 [n+*] 2.134
|
|
|
115 [NH0+*](A)(A)(A)A 0.2604
|
|
|
116 [NH0+*](=A)(A)A 0.2604
|
|
|
117 [NH0+*](=A)(A)a 0.2604
|
|
|
118 [NH0+*](=[#6])=[#7] 0.2604
|
|
|
119 [N+*]#A 3.359
|
|
|
120 [N-*] 3.359
|
|
|
121 [N+*](=[N-*])=N 3.359
|
|
|
122 [#8] 0.6865
|
|
|
123 [o] 1.08
|
|
|
124 [OH] 0.8238
|
|
|
125 [OH2] 0.8238
|
|
|
126 [O](C)C 1.085
|
|
|
127 [OH0](C)[A!#6] 1.085
|
|
|
128 [OH0]([A!#6])[A!#6] 1.085
|
|
|
129 [O](A)a 1.182
|
|
|
130 [O](a)a 1.182
|
|
|
131 [O]=[#8] 3.367
|
|
|
132 [O]=[#7] 3.367
|
|
|
133 [OX1-*][#7] 3.367
|
|
|
134 [OX1-*][#16] 0.7774
|
|
|
135 [OX1-*][#15;#33;#43;#53] 0
|
|
|
136 [O]=c 3.135
|
|
|
137 [O]=[CH]C 0
|
|
|
138 [O]=C(C)C 0
|
|
|
139 [O]=[CH0](C)[A;!6] 0
|
|
|
140 [O]=[CH]N 0
|
|
|
141 [O]=[CH]O 0
|
|
|
142 [O]=[CH2] 0
|
|
|
143 [O]=[CX2]=O 0
|
|
|
144 [O]=[CH]c 0.2215
|
|
|
145 [O]=C(C)c 0.2215
|
|
|
146 [O]=C(c)c 0.2215
|
|
|
147 [O]=[CH0](c)[a!#6] 0.2215
|
|
|
148 [O]=[CH0](c)[A!#6] 0.2215
|
|
|
149 [O]=[CH0](C)[a!#6] 0.2215
|
|
|
150 [O]=C([A!#6])[A!#6] 0.389
|
|
|
151 [O]=C([A!#6])[a!#6] 0.389
|
|
|
152 [O]=C([a!#6])[a!#6] 0.389
|
|
|
153 [O-1]C(=O) 0.6865
|
|
|
154 [#9-0] 1.108
|
|
|
155 [#17-0] 5.853
|
|
|
156 [#35-0] 8.927
|
|
|
157 [#53-0] 14.02
|
|
|
158 [#9-*] 1.108
|
|
|
159 [#17-*] 5.853
|
|
|
160 [#35-*] 8.927
|
|
|
161 [#53-*] 14.02
|
|
|
162 [#53+*] 14.02
|
|
|
163 [#15] 6.920
|
|
|
164 [S-0] 7.591
|
|
|
165 [S-*] 7.365
|
|
|
166 [S+*] 7.365
|
|
|
167 [s] 6.691
|
|
|
168 [B,Si,Ga,Ge,As,Se,Sn,Te,Pb,Nc,Nr,Kr,Xe,Rn] 5.754
|
