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annotate CADDSuite-1.5/data/OpenBabel/mmffstbn.par @ 7:bfab27640f5e draft

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CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:13:59 -0400
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1 *
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2 * Copyright (c) Merck and Co., Inc., 1994
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3 * All Rights Reserved
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4 *
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5 * MMFF STRETCH-BEND PARAMETERS- Rev: 23-FEB-93 Source: MMFF94
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6 * C94 - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's
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7 * X94 - EXTD MMFF94 parameter, also from fits to HF/6-31G* 2nd D's
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8 *
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9 * types I, J, K kbaIJK kbaKJI Source
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bfab27640f5e CADDSuite version 1.5
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bfab27640f5e CADDSuite version 1.5
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
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bfab27640f5e CADDSuite version 1.5
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parents:
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bfab27640f5e CADDSuite version 1.5
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parents:
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
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Marcel Schumann <schumann.marcel@gmail.com>
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
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Marcel Schumann <schumann.marcel@gmail.com>
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
270 0 44 65 64 0.816 0.543 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
271 0 59 65 64 1.177 0.594 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
272 0 63 66 64 0.213 -0.173 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
273 0 63 66 66 0.234 0.077 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
274 0 64 66 65 -0.149 0.383 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
275 0 65 66 66 0.199 0.101 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
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bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
277 0 1 68 23 0.285 0.050 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
278 0 1 68 32 -0.047 0.503 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
279 0 23 68 23 0.145 0.145 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
280 0 23 68 32 -0.182 0.504 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
281 0 32 69 37 1.018 0.418 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
282 0 37 69 37 -0.169 -0.169 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
283 0 31 70 31 0.210 0.210 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
284 0 5 78 78 0.279 0.250 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
285 0 5 78 81 0.083 0.250 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
286 0 78 78 81 -0.398 0.314 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
287 0 5 80 81 -0.101 0.691 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
288 0 81 80 81 0.732 0.732 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
289 0 36 81 78 0.021 0.368 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
290 0 36 81 80 0.018 0.422 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
291 0 78 81 80 0.366 0.419 C94
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
292 $