annotate CADDSuite-1.6/data/OpenBabel/mmffvdw.par @ 8:dbb480e39d95 draft

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author marcel
date Sat, 15 Dec 2012 13:15:46 -0500
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8
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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 * power B Beta DARAD DAEPS
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6 * 0.25 0.2 12. 0.8 0.5
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7 *
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8 * type alpha-i N-i A-i G-i DA Symb Origin
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9 *------------------------------------------------------------
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10 1 1.050 2.490 3.890 1.282 - CR E94
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11 2 1.350 2.490 3.890 1.282 - C=C E94
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12 3 1.100 2.490 3.890 1.282 - C=O E94
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13 4 1.300 2.490 3.890 1.282 - CSP E94
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14 5 0.250 0.800 4.200 1.209 - HC C94
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15 6 0.70 3.150 3.890 1.282 A OR C94
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16 7 0.65 3.150 3.890 1.282 A O=C C94
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17 8 1.15 2.820 3.890 1.282 A NR C94
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18 9 0.90 2.820 3.890 1.282 A N=C C94
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19 10 1.000 2.820 3.890 1.282 A NC=O E94
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20 11 0.35 3.480 3.890 1.282 A F C94
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21 12 2.300 5.100 3.320 1.345 A CL E94
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22 13 3.400 6.000 3.190 1.359 A BR E94
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32 23 0.150 0.800 4.200 1.209 D HNR C94
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33 24 0.150 0.800 4.200 1.209 D HOCO C94
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34 25 1.600 4.500 3.320 1.345 - PO4 E94
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35 26 3.600 4.500 3.320 1.345 A P E94
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61 52 0.150 0.800 4.200 1.209 D HO=+ C94
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62 53 1.000 2.820 3.890 1.282 - =N= X94
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63 54 1.30 2.820 3.890 1.282 - N+=C C94
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69 60 1.800 2.490 3.890 1.282 A C%- E94
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71 62 1.300 2.820 3.890 1.282 A NM X94
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86 77 1.500 5.100 3.320 1.345 A CLO4 X94
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88 79 1.000 2.820 3.890 1.282 A N5 X94
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91 82 0.950 2.82 3.890 1.282 A N5OX X94
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96 91 6.0 6.000 3.190 1.359 A BR- X94
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100 95 0.43 6. 4. 1.4 - ZN+2 X94
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105 $