1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
|
*
* Copyright (c) Merck and Co., Inc., 1994,1995,1996,1997,1998,1999
* All Rights Reserved
*
* MMFF94s OUT-OF-PLANE PARAMETERS
* C94 - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's
* C94S - CORE MMFF94s parameter,adjusted to promote planarity
* #C94 - Value adjusted from CORE MMFF94 value
*
* MMFF atom types koop Source
0 2 0 0 0.020 *-2-*-* C94 DEF
1 2 1 2 0.030 C94
1 2 2 2 0.027 C94
1 2 2 3 0.026 C94
1 2 2 5 0.013 C94
1 2 2 37 0.032 C94
2 2 2 5 0.013 C94
2 2 3 5 0.012 C94
2 2 5 5 0.006 C94
2 2 5 6 0.027 C94
2 2 5 37 0.017 C94
2 2 5 40 0.012 C94
2 2 5 41 0.008 C94
0 3 0 0 0.130 *-3-*-* C94 DEF
1 3 1 7 0.146 C94
1 3 2 7 0.138 C94
1 3 3 7 0.134 C94
1 3 5 7 0.122 C94
1 3 6 7 0.141 C94
1 3 7 10 0.129 C94
1 3 7 37 0.138 C94
2 3 5 7 0.113 C94
2 3 5 9 0.081 C94
2 3 6 7 0.127 C94
2 3 7 10 0.116 C94
3 3 5 7 0.113 C94
3 3 6 7 0.127 C94
5 3 5 7 0.103 C94
5 3 5 9 0.074 C94
5 3 5 54 0.078 C94
5 3 6 7 0.119 C94
5 3 7 10 0.102 C94
5 3 9 40 0.067 C94
6 3 7 37 0.127 C94
7 3 10 10 0.113 C94
7 3 20 20 0.151 C94
9 3 40 40 0.057 C94
0 8 0 0 0.000 *-8-*-* C94 DEF
0 10 0 0 0.015 *-10-*-* C94S DEF
1 10 1 3 0.015 C94S
1 10 3 6 0.015 C94
1 10 3 28 0.015 C94S
3 10 3 28 0.015 C94S
3 10 28 28 0.015 C94S
0 17 0 0 0.000 *-17-*-* E94 DEF
0 26 0 0 0.000 *-26-*-* CE4 DEF
0 30 0 0 0.010 *-30-*-* C94 DEF
5 30 20 30 0.008 C94
0 37 0 0 0.035 *-37-*-* C94 DEF
1 37 37 37 0.040 C94
2 37 37 37 0.031 C94
3 37 37 37 0.027 C94
5 37 37 37 0.015 C94
5 37 37 38 0.046 C94
5 37 37 63 0.008 C94
5 37 37 64 0.012 C94
5 37 37 69 0.016 C94
5 37 38 38 0.084 C94
6 37 37 37 0.048 C94
15 37 37 37 0.025 C94
37 37 37 40 0.046 C94
0 39 0 0 0.020 *-39-*-* C94 DEF
1 39 63 63 0.012 C94
23 39 63 63 -0.014 C94
23 39 63 65 0.021 C94
23 39 65 65 0.062 C94
0 40 0 0 0.030 *-40-*-* C94S DEF
1 40 28 37 0.030 C94S
2 40 28 28 0.030 C94S
3 40 28 28 0.030 C94S
28 40 28 37 0.030 C94S
0 41 0 0 0.180 *-41-*-* C94 DEF
1 41 32 32 0.178 C94
2 41 32 32 0.161 C94
5 41 32 32 0.158 C94
0 43 0 0 0.000 *-43-*-* E94 DEF
0 45 0 0 0.150 *-45-*-* E94 DEF
0 49 0 0 0.000 *-49-*-* E94 DEF
50 49 50 50 0.000 #C94
0 54 0 0 0.020 *-54-*-* C94 DEF
1 54 3 36 0.016 C94
3 54 36 36 0.018 C94
0 55 0 0 0.020 *-55-*-* C94 DEF
1 55 36 57 0.020 #C94
36 55 36 57 0.020 #C94
0 56 0 0 0.020 *-56-*-* C94 DEF
1 56 36 57 0.020 #C94
36 56 36 57 0.020 #C94
0 57 0 0 0.080 *-57-*-* C94 DEF
5 57 55 55 0.038 C94
56 57 56 56 0.158 C94
0 58 0 0 0.025 *-58-*-* E94 DEF
0 63 0 0 0.050 *-63-*-* C94 DEF
5 63 39 64 0.019 C94
5 63 39 66 0.068 C94
5 63 44 64 0.014 C94
5 63 44 66 0.055 C94
5 63 59 64 0.033 C94
5 63 59 66 0.085 C94
37 63 39 64 0.010 C94
0 64 0 0 0.040 *-64-*-* C94 DEF
5 64 63 64 0.006 C94
5 64 63 66 0.043 C94
5 64 64 65 0.052 C94
5 64 65 66 0.094 C94
37 64 63 64 -0.011 C94
0 67 0 0 0.070 *-67-*-* E94 DEF
0 69 0 0 0.070 *-69-*-* C94 DEF
32 69 37 37 0.067 C94
0 73 0 0 0.000 *-73-*-* E94 DEF
0 78 0 0 0.045 *-78-*-* C94 DEF
5 78 78 81 0.046 C94
0 80 0 0 0.080 *-80-*-* C94 DEF
5 80 81 81 0.057 C94
0 81 0 0 0.025 *-81-*-* C94 DEF
36 81 78 80 0.016 C94
0 82 0 0 0.000 *-82-*-* E94 DEF
$
|
