Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.1/data/OpenBabel/mmffpbci.par @ 6:decca54699e3
Uploaded Version 1.1
| author | marcel |
|---|---|
| date | Thu, 12 Jan 2012 11:07:03 -0500 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.1/data/OpenBabel/mmffpbci.par Thu Jan 12 11:07:03 2012 -0500 @@ -0,0 +1,106 @@ +* +* Copyright (c) Merck and Co., Inc., 1994 +* All Rights Reserved +* +* MMFF Partial Bond Charge Incs and Formal-Charge Adj. Factors: 19-MAY-1994 +* +* type pbci fcadj Origin/Comment +0 1 0.000 0.000 Fitted default +0 2 -0.135 0.000 Fitted default +0 3 -0.095 0.000 Fitted default +0 4 -0.200 0.000 Fitted default +0 5 -0.023 0.000 Fitted default +0 6 -0.243 0.000 Fitted default +0 7 -0.687 0.000 Fitted default +0 8 -0.253 0.000 Fitted default +0 9 -0.306 0.000 Fitted default +0 10 -0.244 0.000 Fitted default +0 11 -0.317 0.000 Fitted default +0 12 -0.304 0.000 Fitted default +0 13 -0.238 0.000 Fitted default +0 14 -0.208 0.000 Fitted default +0 15 -0.236 0.000 Fitted default +0 16 -0.475 0.000 Fitted default +0 17 -0.191 0.000 Fitted default +0 18 -0.118 0.000 Fitted default +0 19 0.094 0.000 Fitted default +0 20 -0.019 0.000 Fitted default +0 21 0.157 0.000 Fitted default +0 22 -0.095 0.000 Fitted default +0 23 0.193 0.000 Fitted default +0 24 0.257 0.000 Fitted default +0 25 0.012 0.000 Fitted default +0 26 -0.142 0.000 Fitted default +0 27 0.094 0.000 Fitted default +0 28 0.058 0.000 Fitted default +0 29 0.207 0.000 Fitted default +0 30 -0.166 0.000 Fitted default +0 31 0.161 0.000 Fitted default +0 32 -0.732 0.500 Fitted default +0 33 0.257 0.000 Fitted default +0 34 -0.491 0.000 Fitted default +0 35 -0.456 0.500 Fitted default +0 36 -0.031 0.000 Fitted default +0 37 -0.127 0.000 Fitted default +0 38 -0.437 0.000 Fitted default +0 39 -0.104 0.000 Fitted default +0 40 -0.264 0.000 Fitted default +0 41 0.052 0.000 Fitted default +0 42 -0.757 0.000 Fitted default +0 43 -0.326 0.000 Fitted default +0 44 -0.237 0.000 Fitted default +0 45 -0.260 0.000 Fitted default +0 46 -0.429 0.000 Fitted default +0 47 -0.418 0.000 Fitted default +0 48 -0.525 0.000 Fitted default +0 49 -0.283 0.000 Fitted default +0 50 0.284 0.000 Fitted default +0 51 -1.046 0.000 Fitted default +0 52 -0.546 0.000 Fitted default +0 53 -0.048 0.000 Fitted default +0 54 -0.424 0.000 Fitted default +0 55 -0.476 0.000 Fitted default +0 56 -0.438 0.000 Fitted default +0 57 -0.105 0.000 Fitted default +0 58 -0.488 0.000 Fitted default +0 59 -0.337 0.000 Fitted default +0 60 -0.635 0.000 Fitted default +0 61 -0.265 0.000 Fitted default +0 62 -0.125 0.250 Fitted default +0 63 -0.180 0.000 Fitted default +0 64 -0.181 0.000 Fitted default +0 65 -0.475 0.000 Fitted default +0 66 -0.467 0.000 Fitted default +0 67 -0.099 0.000 == 69 +0 68 -0.135 0.000 Fitted default +0 69 -0.099 0.000 Fitted default +0 70 -0.269 0.000 Fitted default +0 71 -0.071 0.000 Fitted default +0 72 -0.580 0.500 Fitted default +0 73 -0.200 0.000 Fitted default +0 74 -0.301 0.000 Fitted default +0 75 -0.255 0.000 Fitted default +0 76 -0.568 0.250 Fitted default +0 77 -0.282 0.000 Fitted default +0 78 -0.168 0.000 Fitted default +0 79 -0.471 0.000 == (65+66)/2 +0 80 -0.144 0.000 Fitted default +0 81 -0.514 0.000 Fitted default +0 82 -0.099 0.000 == 69 +0 83 0.000 0.000 Unused +0 84 0.000 0.000 Unused +0 85 0.000 0.000 Unused +0 86 0.000 0.000 Unused +0 87 0.000 0.000 Unused +0 88 0.000 0.000 Unused +0 89 0.000 0.000 Unused +0 90 0.000 0.000 Unused +0 91 0.000 0.000 Unused +0 92 1.000 0.000 Ionic charge +0 93 1.000 0.000 Ionic charge +0 94 1.000 0.000 Ionic charge +0 95 2.000 0.000 Ionic charge +0 96 2.000 0.000 Ionic charge +0 97 1.000 0.000 Ionic charge +0 98 2.000 0.000 Ionic charge +$