diff CADDSuite-1.5/data/OpenBabel/mmffpbci.par @ 7:bfab27640f5e draft

CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:13:59 -0400
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.5/data/OpenBabel/mmffpbci.par	Tue Jul 24 11:13:59 2012 -0400
@@ -0,0 +1,106 @@
+*
+*                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
+$