Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite-1.5/data/OpenBabel/mmffpbci.par @ 15:ac342506cd4e draft

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CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:08:49 -0400
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14:55c32b55c2c2 15:ac342506cd4e
1 *
2 * Copyright (c) Merck and Co., Inc., 1994
3 * All Rights Reserved
4 *
5 * MMFF Partial Bond Charge Incs and Formal-Charge Adj. Factors: 19-MAY-1994
6 *
7 * type pbci fcadj Origin/Comment
8 0 1 0.000 0.000 Fitted default
9 0 2 -0.135 0.000 Fitted default
10 0 3 -0.095 0.000 Fitted default
11 0 4 -0.200 0.000 Fitted default
12 0 5 -0.023 0.000 Fitted default
13 0 6 -0.243 0.000 Fitted default
14 0 7 -0.687 0.000 Fitted default
15 0 8 -0.253 0.000 Fitted default
16 0 9 -0.306 0.000 Fitted default
17 0 10 -0.244 0.000 Fitted default
18 0 11 -0.317 0.000 Fitted default
19 0 12 -0.304 0.000 Fitted default
20 0 13 -0.238 0.000 Fitted default
21 0 14 -0.208 0.000 Fitted default
22 0 15 -0.236 0.000 Fitted default
23 0 16 -0.475 0.000 Fitted default
24 0 17 -0.191 0.000 Fitted default
25 0 18 -0.118 0.000 Fitted default
26 0 19 0.094 0.000 Fitted default
27 0 20 -0.019 0.000 Fitted default
28 0 21 0.157 0.000 Fitted default
29 0 22 -0.095 0.000 Fitted default
30 0 23 0.193 0.000 Fitted default
31 0 24 0.257 0.000 Fitted default
32 0 25 0.012 0.000 Fitted default
33 0 26 -0.142 0.000 Fitted default
34 0 27 0.094 0.000 Fitted default
35 0 28 0.058 0.000 Fitted default
36 0 29 0.207 0.000 Fitted default
37 0 30 -0.166 0.000 Fitted default
38 0 31 0.161 0.000 Fitted default
39 0 32 -0.732 0.500 Fitted default
40 0 33 0.257 0.000 Fitted default
41 0 34 -0.491 0.000 Fitted default
42 0 35 -0.456 0.500 Fitted default
43 0 36 -0.031 0.000 Fitted default
44 0 37 -0.127 0.000 Fitted default
45 0 38 -0.437 0.000 Fitted default
46 0 39 -0.104 0.000 Fitted default
47 0 40 -0.264 0.000 Fitted default
48 0 41 0.052 0.000 Fitted default
49 0 42 -0.757 0.000 Fitted default
50 0 43 -0.326 0.000 Fitted default
51 0 44 -0.237 0.000 Fitted default
52 0 45 -0.260 0.000 Fitted default
53 0 46 -0.429 0.000 Fitted default
54 0 47 -0.418 0.000 Fitted default
55 0 48 -0.525 0.000 Fitted default
56 0 49 -0.283 0.000 Fitted default
57 0 50 0.284 0.000 Fitted default
58 0 51 -1.046 0.000 Fitted default
59 0 52 -0.546 0.000 Fitted default
60 0 53 -0.048 0.000 Fitted default
61 0 54 -0.424 0.000 Fitted default
62 0 55 -0.476 0.000 Fitted default
63 0 56 -0.438 0.000 Fitted default
64 0 57 -0.105 0.000 Fitted default
65 0 58 -0.488 0.000 Fitted default
66 0 59 -0.337 0.000 Fitted default
67 0 60 -0.635 0.000 Fitted default
68 0 61 -0.265 0.000 Fitted default
69 0 62 -0.125 0.250 Fitted default
70 0 63 -0.180 0.000 Fitted default
71 0 64 -0.181 0.000 Fitted default
72 0 65 -0.475 0.000 Fitted default
73 0 66 -0.467 0.000 Fitted default
74 0 67 -0.099 0.000 == 69
75 0 68 -0.135 0.000 Fitted default
76 0 69 -0.099 0.000 Fitted default
77 0 70 -0.269 0.000 Fitted default
78 0 71 -0.071 0.000 Fitted default
79 0 72 -0.580 0.500 Fitted default
80 0 73 -0.200 0.000 Fitted default
81 0 74 -0.301 0.000 Fitted default
82 0 75 -0.255 0.000 Fitted default
83 0 76 -0.568 0.250 Fitted default
84 0 77 -0.282 0.000 Fitted default
85 0 78 -0.168 0.000 Fitted default
86 0 79 -0.471 0.000 == (65+66)/2
87 0 80 -0.144 0.000 Fitted default
88 0 81 -0.514 0.000 Fitted default
89 0 82 -0.099 0.000 == 69
90 0 83 0.000 0.000 Unused
91 0 84 0.000 0.000 Unused
92 0 85 0.000 0.000 Unused
93 0 86 0.000 0.000 Unused
94 0 87 0.000 0.000 Unused
95 0 88 0.000 0.000 Unused
96 0 89 0.000 0.000 Unused
97 0 90 0.000 0.000 Unused
98 0 91 0.000 0.000 Unused
99 0 92 1.000 0.000 Ionic charge
100 0 93 1.000 0.000 Ionic charge
101 0 94 1.000 0.000 Ionic charge
102 0 95 2.000 0.000 Ionic charge
103 0 96 2.000 0.000 Ionic charge
104 0 97 1.000 0.000 Ionic charge
105 0 98 2.000 0.000 Ionic charge
106 $