Mercurial > repos > marcel > caddsuite_linux_x86_64

annotate CADDSuite/data/OpenBabel/mmffpbci.par @ 3:ff6df146c0d5

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Uploaded
author marcel
date Sun, 26 Jun 2011 13:53:57 -0400
parents bac3c274238f
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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1 *
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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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 Partial Bond Charge Incs and Formal-Charge Adj. Factors: 19-MAY-1994
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6 *
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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7 * type pbci fcadj Origin/Comment
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89 0 82 -0.099 0.000 == 69
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91 0 84 0.000 0.000 Unused
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92 0 85 0.000 0.000 Unused
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93 0 86 0.000 0.000 Unused
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98 0 91 0.000 0.000 Unused
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99 0 92 1.000 0.000 Ionic charge
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100 0 93 1.000 0.000 Ionic charge
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101 0 94 1.000 0.000 Ionic charge
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102 0 95 2.000 0.000 Ionic charge
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103 0 96 2.000 0.000 Ionic charge
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104 0 97 1.000 0.000 Ionic charge
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105 0 98 2.000 0.000 Ionic charge
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106 $