/usr/share/openbabel/2.3.2/mmffpbci.par is in libopenbabel4 2.3.2+dfsg-1.1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 | *
* Copyright (c) Merck and Co., Inc., 1994
* All Rights Reserved
*
* MMFF Partial Bond Charge Incs and Formal-Charge Adj. Factors: 19-MAY-1994
*
* type pbci fcadj Origin/Comment
0 1 0.000 0.000 Fitted default
0 2 -0.135 0.000 Fitted default
0 3 -0.095 0.000 Fitted default
0 4 -0.200 0.000 Fitted default
0 5 -0.023 0.000 Fitted default
0 6 -0.243 0.000 Fitted default
0 7 -0.687 0.000 Fitted default
0 8 -0.253 0.000 Fitted default
0 9 -0.306 0.000 Fitted default
0 10 -0.244 0.000 Fitted default
0 11 -0.317 0.000 Fitted default
0 12 -0.304 0.000 Fitted default
0 13 -0.238 0.000 Fitted default
0 14 -0.208 0.000 Fitted default
0 15 -0.236 0.000 Fitted default
0 16 -0.475 0.000 Fitted default
0 17 -0.191 0.000 Fitted default
0 18 -0.118 0.000 Fitted default
0 19 0.094 0.000 Fitted default
0 20 -0.019 0.000 Fitted default
0 21 0.157 0.000 Fitted default
0 22 -0.095 0.000 Fitted default
0 23 0.193 0.000 Fitted default
0 24 0.257 0.000 Fitted default
0 25 0.012 0.000 Fitted default
0 26 -0.142 0.000 Fitted default
0 27 0.094 0.000 Fitted default
0 28 0.058 0.000 Fitted default
0 29 0.207 0.000 Fitted default
0 30 -0.166 0.000 Fitted default
0 31 0.161 0.000 Fitted default
0 32 -0.732 0.500 Fitted default
0 33 0.257 0.000 Fitted default
0 34 -0.491 0.000 Fitted default
0 35 -0.456 0.500 Fitted default
0 36 -0.031 0.000 Fitted default
0 37 -0.127 0.000 Fitted default
0 38 -0.437 0.000 Fitted default
0 39 -0.104 0.000 Fitted default
0 40 -0.264 0.000 Fitted default
0 41 0.052 0.000 Fitted default
0 42 -0.757 0.000 Fitted default
0 43 -0.326 0.000 Fitted default
0 44 -0.237 0.000 Fitted default
0 45 -0.260 0.000 Fitted default
0 46 -0.429 0.000 Fitted default
0 47 -0.418 0.000 Fitted default
0 48 -0.525 0.000 Fitted default
0 49 -0.283 0.000 Fitted default
0 50 0.284 0.000 Fitted default
0 51 -1.046 0.000 Fitted default
0 52 -0.546 0.000 Fitted default
0 53 -0.048 0.000 Fitted default
0 54 -0.424 0.000 Fitted default
0 55 -0.476 0.000 Fitted default
0 56 -0.438 0.000 Fitted default
0 57 -0.105 0.000 Fitted default
0 58 -0.488 0.000 Fitted default
0 59 -0.337 0.000 Fitted default
0 60 -0.635 0.000 Fitted default
0 61 -0.265 0.000 Fitted default
0 62 -0.125 0.250 Fitted default
0 63 -0.180 0.000 Fitted default
0 64 -0.181 0.000 Fitted default
0 65 -0.475 0.000 Fitted default
0 66 -0.467 0.000 Fitted default
0 67 -0.099 0.000 == 69
0 68 -0.135 0.000 Fitted default
0 69 -0.099 0.000 Fitted default
0 70 -0.269 0.000 Fitted default
0 71 -0.071 0.000 Fitted default
0 72 -0.580 0.500 Fitted default
0 73 -0.200 0.000 Fitted default
0 74 -0.301 0.000 Fitted default
0 75 -0.255 0.000 Fitted default
0 76 -0.568 0.250 Fitted default
0 77 -0.282 0.000 Fitted default
0 78 -0.168 0.000 Fitted default
0 79 -0.471 0.000 == (65+66)/2
0 80 -0.144 0.000 Fitted default
0 81 -0.514 0.000 Fitted default
0 82 -0.099 0.000 == 69
0 83 0.000 0.000 Unused
0 84 0.000 0.000 Unused
0 85 0.000 0.000 Unused
0 86 0.000 0.000 Unused
0 87 0.000 0.000 Unused
0 88 0.000 0.000 Unused
0 89 0.000 0.000 Unused
0 90 0.000 0.000 Unused
0 91 0.000 0.000 Unused
0 92 1.000 0.000 Ionic charge
0 93 1.000 0.000 Ionic charge
0 94 1.000 0.000 Ionic charge
0 95 2.000 0.000 Ionic charge
0 96 2.000 0.000 Ionic charge
0 97 1.000 0.000 Ionic charge
0 98 2.000 0.000 Ionic charge
$
|