diff CADDSuite-1.5/data/OpenBabel/mmffprop.par @ 15:ac342506cd4e draft

CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:08:49 -0400
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.5/data/OpenBabel/mmffprop.par	Tue Jul 24 11:08:49 2012 -0400
@@ -0,0 +1,103 @@
+*
+*                Copyright (c) Merck and Co., Inc., 1993
+*                         All Rights Reserved
+*
+* MMFFPROP - MMFF atom-type properties
+*
+* atype aspec crd val  pilp mltb arom lin sbmb
+    1    6    4    4    0    0    0    0    0
+    2    6    3    4    0    2    0    0    1
+    3    6    3    4    0    2    0    0    1
+    4    6    2    4    0    3    0    1    1
+    5    1    1    1    0    0    0    0    0
+    6    8    2    2    1    0    0    0    0
+    7    8    1    2    0    2    0    0    0
+    8    7    3    3    1    0    0    0    0
+    9    7    2    3    0    2    0    0    1
+   10    7    3    3    1    1    0    0    0
+   11    9    1    1    1    0    0    0    0
+   12   17    1    1    1    0    0    0    0
+   13   35    1    1    1    0    0    0    0
+   14   53    1    1    1    0    0    0    0
+   15   16    2    2    1    0    0    0    0
+   16   16    1    2    0    2    0    0    0
+   17   16    3    4    0    2    0    0    0
+   18   16    4    4    0    0    0    0    0
+   19   14    4    4    0    0    0    0    0
+   20    6    4    4    0    0    0    0    0
+   21    1    1    1    0    0    0    0    0
+   22    6    4    4    0    0    0    0    0
+   23    1    1    1    0    0    0    0    0
+   24    1    1    1    0    0    0    0    0
+   25   15    4    4    0    0    0    0    0
+   26   15    3    3    1    0    0    0    0
+   27    1    1    1    0    0    0    0    0
+   28    1    1    1    0    0    0    0    0
+   29    1    1    1    0    0    0    0    0
+   30    6    3    4    0    2    0    0    1
+   31    1    1    1    0    0    0    0    0
+   32    8    1   12    1    1    0    0    0
+   33    1    1    1    0    0    0    0    0
+   34    7    4    4    0    0    0    0    0
+   35    8    1    1    1    1    0    0    0
+   36    1    1    1    0    0    0    0    0
+   37    6    3    4    0    2    1    0    1
+   38    7    2    3    0    2    1    0    0
+   39    7    3    3    1    1    1    0    1
+   40    7    3    3    1    0    0    0    0
+   41    6    3    4    0    1    0    0    0
+   42    7    1    3    0    3    0    0    0
+   43    7    3    3    1    0    0    0    0
+   44   16    2    2    1    1    1    0    0
+   45    7    3    4    0    2    0    0    0
+   46    7    2    3    0    2    0    0    0
+   47    7    1    2    0    2    0    0    0
+   48    7    2    2    0    0    0    0    0
+   49    8    3    3    0    0    0    0    0
+   50    1    1    1    0    0    0    0    0
+   51    8    2    3    0    2    0    0    0
+   52    1    1    1    0    0    0    0    0
+   53    7    2    4    0    2    0    1    0
+   54    7    3    4    0    2    0    0    1
+   55    7    3   34    0    1    0    0    0
+   56    7    3   34    0    1    0    0    0
+   57    6    3    4    0    2    0    0    1
+   58    7    3    4    0    1    1    0    1
+   59    8    2    2    1    1    1    0    0
+   60    6    1    3    0    3    0    0    0
+   61    7    2    4    0    3    0    1    0
+   62    7    2    2    1    0    0    0    0
+   63    6    3    4    0    2    1    0    1
+   64    6    3    4    0    2    1    0    1
+   65    7    2    3    0    2    1    0    0
+   66    7    2    3    0    2    1    0    0
+   67    7    3    4    0    2    0    0    1
+   68    7    4    4    0    0    0    0    0
+   69    7    3    4    0    1    1    0    0
+   70    8    2    2    1    0    0    0    0
+   71    1    1    1    0    0    0    0    0
+   72   16    1    1    1    1    0    0    0
+   73   16    3    3    0    0    0    0    0
+   74   16    2    4    0    2    0    0    0
+   75   15    2    3    0    2    0    0    1
+   76    7    2    2    1    0    0    0    0
+   77   17    4    4    0    0    0    0    0
+   78    6    3    4    0    2    1    0    1
+   79    7    2    3    0    2    1    0    0
+   80    6    3    4    0    2    0    0    1
+   81    7    3    4    0    1    1    0    1
+   82    7    3    4    0    1    1    0    0
+   87   26    0    0    0    0    0    0    0
+   88   26    0    0    0    0    0    0    0
+   89    9    0    0    0    0    0    0    0
+   90   17    0    0    0    0    0    0    0
+   91   35    0    0    0    0    0    0    0
+   92    3    0    0    0    0    0    0    0
+   93   11    0    0    0    0    0    0    0
+   94   19    0    0    0    0    0    0    0
+   95   30    0    0    0    0    0    0    0
+   96   20    0    0    0    0    0    0    0
+   97   29    0    0    0    0    0    0    0
+   98   29    0    0    0    0    0    0    0
+   99   12    0    0    0    0    0    0    0
+$