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comparison CADDSuite-1.0.1/data/OpenBabel/mr.txt @ 9:2cff9609f2c7

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date Tue, 15 Nov 2011 10:40:26 -0500
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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