This file summarizes differences from the initial
release of the MMFF94 Validation Suite
Changed energies (and geometries)
---------------------------------
Molecule New energy Old energy
----------------------------------
CEWYIM30 66.77530 54.79923
DAKCEX 6.83065 17.35025
FAPLUD -389.23990 -404.09032
GIGCEE 42.32187 40.83252
KEPKIZ 61.81628 57.81972
SAKGUG 26.03383 25.11418
TAPJUP 19.89126 17.27335
VEWZOM -9.37968 -10.38716
New molecules
-------------
Molecule Energy
--------------------
ERULE_01 -21.51511
ERULE_02 29.79957
ERULE_03 -2.93518
ERULE_04 -2.31007
ERULE_05 4.88443
ERULE_06 1.58172
ERULE_07 3.16775
ERULE_08 34.41382
All results shown are OPTIMOL energies in kcal/mol obtained on a SGI
R10000 workstation.
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