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comparison CADDSuite-1.0.1/data/OpenBabel/mmffs_oop.par @ 5:e30a41af9d2b

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author marcel
date Tue, 15 Nov 2011 10:53:16 -0500
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4:af446ca2d5c6 5:e30a41af9d2b
1 *
2 * Copyright (c) Merck and Co., Inc., 1994,1995,1996,1997,1998,1999
3 * All Rights Reserved
4 *
5 * MMFF94s OUT-OF-PLANE PARAMETERS
6 * C94 - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's
7 * C94S - CORE MMFF94s parameter,adjusted to promote planarity
8 * #C94 - Value adjusted from CORE MMFF94 value
9 *
10 * MMFF atom types koop Source
11 0 2 0 0 0.020 *-2-*-* C94 DEF
12 1 2 1 2 0.030 C94
13 1 2 2 2 0.027 C94
14 1 2 2 3 0.026 C94
15 1 2 2 5 0.013 C94
16 1 2 2 37 0.032 C94
17 2 2 2 5 0.013 C94
18 2 2 3 5 0.012 C94
19 2 2 5 5 0.006 C94
20 2 2 5 6 0.027 C94
21 2 2 5 37 0.017 C94
22 2 2 5 40 0.012 C94
23 2 2 5 41 0.008 C94
24 0 3 0 0 0.130 *-3-*-* C94 DEF
25 1 3 1 7 0.146 C94
26 1 3 2 7 0.138 C94
27 1 3 3 7 0.134 C94
28 1 3 5 7 0.122 C94
29 1 3 6 7 0.141 C94
30 1 3 7 10 0.129 C94
31 1 3 7 37 0.138 C94
32 2 3 5 7 0.113 C94
33 2 3 5 9 0.081 C94
34 2 3 6 7 0.127 C94
35 2 3 7 10 0.116 C94
36 3 3 5 7 0.113 C94
37 3 3 6 7 0.127 C94
38 5 3 5 7 0.103 C94
39 5 3 5 9 0.074 C94
40 5 3 5 54 0.078 C94
41 5 3 6 7 0.119 C94
42 5 3 7 10 0.102 C94
43 5 3 9 40 0.067 C94
44 6 3 7 37 0.127 C94
45 7 3 10 10 0.113 C94
46 7 3 20 20 0.151 C94
47 9 3 40 40 0.057 C94
48 0 8 0 0 0.000 *-8-*-* C94 DEF
49 0 10 0 0 0.015 *-10-*-* C94S DEF
50 1 10 1 3 0.015 C94S
51 1 10 3 6 0.015 C94
52 1 10 3 28 0.015 C94S
53 3 10 3 28 0.015 C94S
54 3 10 28 28 0.015 C94S
55 0 17 0 0 0.000 *-17-*-* E94 DEF
56 0 26 0 0 0.000 *-26-*-* CE4 DEF
57 0 30 0 0 0.010 *-30-*-* C94 DEF
58 5 30 20 30 0.008 C94
59 0 37 0 0 0.035 *-37-*-* C94 DEF
60 1 37 37 37 0.040 C94
61 2 37 37 37 0.031 C94
62 3 37 37 37 0.027 C94
63 5 37 37 37 0.015 C94
64 5 37 37 38 0.046 C94
65 5 37 37 63 0.008 C94
66 5 37 37 64 0.012 C94
67 5 37 37 69 0.016 C94
68 5 37 38 38 0.084 C94
69 6 37 37 37 0.048 C94
70 15 37 37 37 0.025 C94
71 37 37 37 40 0.046 C94
72 0 39 0 0 0.020 *-39-*-* C94 DEF
73 1 39 63 63 0.012 C94
74 23 39 63 63 -0.014 C94
75 23 39 63 65 0.021 C94
76 23 39 65 65 0.062 C94
77 0 40 0 0 0.030 *-40-*-* C94S DEF
78 1 40 28 37 0.030 C94S
79 2 40 28 28 0.030 C94S
80 3 40 28 28 0.030 C94S
81 28 40 28 37 0.030 C94S
82 0 41 0 0 0.180 *-41-*-* C94 DEF
83 1 41 32 32 0.178 C94
84 2 41 32 32 0.161 C94
85 5 41 32 32 0.158 C94
86 0 43 0 0 0.000 *-43-*-* E94 DEF
87 0 45 0 0 0.150 *-45-*-* E94 DEF
88 0 49 0 0 0.000 *-49-*-* E94 DEF
89 50 49 50 50 0.000 #C94
90 0 54 0 0 0.020 *-54-*-* C94 DEF
91 1 54 3 36 0.016 C94
92 3 54 36 36 0.018 C94
93 0 55 0 0 0.020 *-55-*-* C94 DEF
94 1 55 36 57 0.020 #C94
95 36 55 36 57 0.020 #C94
96 0 56 0 0 0.020 *-56-*-* C94 DEF
97 1 56 36 57 0.020 #C94
98 36 56 36 57 0.020 #C94
99 0 57 0 0 0.080 *-57-*-* C94 DEF
100 5 57 55 55 0.038 C94
101 56 57 56 56 0.158 C94
102 0 58 0 0 0.025 *-58-*-* E94 DEF
103 0 63 0 0 0.050 *-63-*-* C94 DEF
104 5 63 39 64 0.019 C94
105 5 63 39 66 0.068 C94
106 5 63 44 64 0.014 C94
107 5 63 44 66 0.055 C94
108 5 63 59 64 0.033 C94
109 5 63 59 66 0.085 C94
110 37 63 39 64 0.010 C94
111 0 64 0 0 0.040 *-64-*-* C94 DEF
112 5 64 63 64 0.006 C94
113 5 64 63 66 0.043 C94
114 5 64 64 65 0.052 C94
115 5 64 65 66 0.094 C94
116 37 64 63 64 -0.011 C94
117 0 67 0 0 0.070 *-67-*-* E94 DEF
118 0 69 0 0 0.070 *-69-*-* C94 DEF
119 32 69 37 37 0.067 C94
120 0 73 0 0 0.000 *-73-*-* E94 DEF
121 0 78 0 0 0.045 *-78-*-* C94 DEF
122 5 78 78 81 0.046 C94
123 0 80 0 0 0.080 *-80-*-* C94 DEF
124 5 80 81 81 0.057 C94
125 0 81 0 0 0.025 *-81-*-* C94 DEF
126 36 81 78 80 0.016 C94
127 0 82 0 0 0.000 *-82-*-* E94 DEF
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