Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite-1.5/data/OpenBabel/mmffpbci.par @ 15:ac342506cd4e draft
CADDSuite version 1.5
author | Marcel Schumann <schumann.marcel@gmail.com> |
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date | Tue, 24 Jul 2012 11:08:49 -0400 |
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14:55c32b55c2c2 | 15:ac342506cd4e |
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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 $ |