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comparison CADDSuite/data/OpenBabel/mmffchg.par @ 0:bac3c274238f

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Migrated tool version 0.93 from old tool shed archive to new tool shed repository
author marcel
date Tue, 07 Jun 2011 16:43:30 -0400
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-1:000000000000 0:bac3c274238f
1 *
2 * Copyright (c) Merck and Co., Inc., 1994
3 * All Rights Reserved
4 *
5 * MMFF BOND-CHARGE INCREMENTS - Rev: 26-OCT-94 Source: MMFF94
6 * C94 - CORE MMFF94 parameter, obtained from fit to dipole moments
7 * #C94 - CORE MMFF94 parameter, either fixed or adjusted to fit
8 * HF/6-31G* interaction energies
9 * X94 - EXTD MMFF94 parameter, obtained from fit to dipole moments
10 * #X94 - EXTD MMFF94 parameter, fixed in the fit to dipole moments
11 * E94 - derived from partial bond charge increments (empirical rule)
12 *
13 * types bci Source
14 0 1 1 0.0000 #C94
15 0 1 2 -0.1382 C94
16 0 1 3 -0.0610 #C94
17 0 1 4 -0.2000 #X94
18 0 1 5 0.0000 #C94
19 0 1 6 -0.2800 #C94
20 0 1 8 -0.2700 #C94
21 0 1 9 -0.2460 #C94
22 0 1 10 -0.3001 C94
23 0 1 11 -0.3400 #C94
24 0 1 12 -0.2900 #C94
25 0 1 13 -0.2300 #X94
26 0 1 14 -0.1900 #X94
27 0 1 15 -0.2300 #C94
28 0 1 17 -0.1935 X94
29 0 1 18 -0.1052 X94
30 0 1 19 0.0805 X94
31 0 1 20 0.0000 #C94
32 0 1 22 -0.0950 E94
33 0 1 25 0.0000 #X94
34 0 1 26 -0.1669 X94
35 0 1 34 -0.5030 C94
36 0 1 35 -0.4274 X94
37 0 1 37 -0.1435 C94
38 0 1 39 -0.2556 C94
39 0 1 40 -0.3691 C94
40 0 1 41 0.1060 #C94
41 0 1 43 -0.3557 X94
42 0 1 45 -0.2402 X94
43 0 1 46 -0.3332 X94
44 0 1 54 -0.3461 C94
45 0 1 55 -0.4895 C94
46 0 1 56 -0.3276 C94
47 0 1 57 -0.1050 E94
48 0 1 58 -0.4880 E94
49 0 1 61 -0.2657 X94
50 0 1 62 -0.2000 #X94
51 0 1 63 -0.1800 E94
52 0 1 64 -0.1810 E94
53 0 1 67 -0.0990 E94
54 0 1 68 -0.2560 #C94
55 0 1 72 -0.5500 #X94
56 0 1 73 -0.0877 X94
57 0 1 75 -0.2550 E94
58 0 1 78 -0.1680 E94
59 0 1 80 -0.1440 E94
60 0 1 81 -0.5140 E94
61 0 2 2 0.0000 #C94
62 1 2 2 0.0000 #C94
63 1 2 3 -0.0144 C94
64 0 2 4 -0.0650 E94
65 1 2 4 -0.0650 E94
66 0 2 5 0.1500 #C94
67 0 2 6 -0.0767 C94
68 1 2 9 -0.1710 E94
69 0 2 10 -0.1090 E94
70 0 2 11 -0.1495 X94
71 0 2 12 -0.1400 #X94
72 0 2 13 -0.1100 #X94
73 0 2 14 -0.0900 #X94
74 0 2 15 -0.1010 E94
75 0 2 17 -0.0560 E94
76 0 2 18 0.0170 E94
77 0 2 19 0.2290 E94
78 0 2 20 0.1160 E94
79 0 2 22 0.0400 E94
80 0 2 25 0.1470 E94
81 0 2 30 -0.0310 E94
82 0 2 34 -0.3560 E94
83 0 2 35 -0.3500 #X94
84 1 2 37 0.0284 C94
85 1 2 39 0.0310 E94
86 0 2 40 -0.1000 #C94
87 0 2 41 0.2500 #C94
88 0 2 43 -0.1910 E94
89 0 2 45 -0.2044 X94
90 0 2 46 -0.2940 E94
91 0 2 55 -0.3410 E94
92 0 2 56 -0.3030 E94
93 0 2 62 -0.0500 #X94
94 1 2 63 -0.0450 E94
95 1 2 64 -0.0460 E94
96 1 2 67 0.0360 E94
97 0 2 72 -0.4500 #X94
98 1 2 81 -0.3790 E94
99 1 3 3 0.0000 #C94
100 1 3 4 -0.1050 E94
101 0 3 5 0.0600 #C94
102 0 3 6 -0.1500 #C94
103 0 3 7 -0.5700 #C94
104 0 3 9 -0.4500 #C94
105 1 3 9 -0.2110 E94
106 0 3 10 -0.0600 C94
107 0 3 11 -0.2220 E94
108 0 3 12 -0.2090 E94
109 0 3 15 -0.1410 E94
110 0 3 16 -0.3800 #X94
111 0 3 17 -0.0960 E94
112 0 3 18 -0.0230 E94
113 0 3 20 0.0530 #C94
114 0 3 22 0.0000 E94
115 0 3 25 0.1070 E94
116 1 3 30 -0.0710 E94
117 0 3 35 -0.3610 E94
118 1 3 37 0.0862 C94
119 1 3 39 -0.0090 E94
120 0 3 40 -0.0500 #C94
121 0 3 41 0.1470 E94
122 0 3 43 -0.2363 X94
123 0 3 45 -0.1650 E94
124 0 3 48 -0.4300 E94
125 0 3 51 -0.9500 #X94
126 0 3 53 -0.0134 X94
127 0 3 54 -0.4000 #C94
128 1 3 54 -0.3290 E94
129 0 3 55 -0.3810 E94
130 0 3 56 -0.3430 E94
131 1 3 57 -0.0100 E94
132 1 3 58 -0.3930 E94
133 0 3 62 -0.0300 E94
134 1 3 63 -0.0850 E94
135 1 3 64 -0.0860 E94
136 0 3 67 -0.0040 E94
137 0 3 74 -0.3190 X94
138 0 3 75 -0.2474 X94
139 1 3 78 -0.0730 E94
140 1 3 80 -0.0490 E94
141 0 4 5 0.1770 E94
142 0 4 6 -0.0430 E94
143 0 4 7 -0.4870 E94
144 0 4 9 -0.3000 E94
145 1 4 9 -0.1060 E94
146 0 4 10 -0.0440 E94
147 0 4 15 -0.0360 E94
148 0 4 20 0.1810 E94
149 0 4 22 0.1050 E94
150 0 4 30 0.0340 E94
151 1 4 37 0.0730 E94
152 0 4 40 -0.0640 E94
153 0 4 42 -0.5571 X94
154 0 4 43 -0.1260 E94
155 1 4 63 0.0200 E94
156 1 4 64 0.0190 E94
157 0 5 19 0.2000 #X94
158 0 5 20 0.0000 #C94
159 0 5 22 -0.1000 #C94
160 0 5 30 -0.1500 #C94
161 0 5 37 -0.1500 #C94
162 0 5 41 0.2203 C94
163 0 5 57 -0.1500 #C94
164 0 5 63 -0.1500 #C94
165 0 5 64 -0.1500 #C94
166 0 5 78 -0.1500 #C94
167 0 5 80 -0.1500 #C94
168 0 6 6 0.0000 #C94
169 0 6 8 -0.1000 #C94
170 0 6 9 -0.0630 E94
171 0 6 10 0.0355 C94
172 0 6 15 0.0070 E94
173 0 6 17 0.0520 E94
174 0 6 18 0.1837 X94
175 0 6 19 0.2974 X94
176 0 6 20 0.2579 C94
177 0 6 21 0.4000 #C94
178 0 6 22 0.1480 E94
179 0 6 24 0.5000 #C94
180 0 6 25 0.2712 X94
181 0 6 26 0.1010 E94
182 0 6 29 0.4500 #C94
183 0 6 30 0.0770 E94
184 0 6 33 0.5000 #X94
185 0 6 37 0.0825 C94
186 0 6 39 0.1390 E94
187 0 6 40 -0.0210 E94
188 0 6 41 0.2950 E94
189 0 6 43 -0.0830 E94
190 0 6 45 -0.0090 X94
191 0 6 54 -0.1810 E94
192 0 6 55 -0.2330 E94
193 0 6 57 0.1380 E94
194 0 6 58 -0.2450 E94
195 0 6 63 0.0630 E94
196 0 6 64 0.0620 E94
197 0 7 17 0.5000 #X94
198 0 7 46 0.1618 X94
199 0 7 74 0.5000 #X94
200 0 8 8 0.0000 #C94
201 0 8 9 -0.0530 E94
202 0 8 10 0.0090 E94
203 0 8 12 -0.0510 E94
204 0 8 15 0.0170 E94
205 0 8 17 0.0620 E94
206 0 8 19 0.3470 E94
207 0 8 20 0.2096 C94
208 0 8 22 0.1580 E94
209 0 8 23 0.3600 #C94
210 0 8 25 0.2679 X94
211 0 8 26 0.1110 E94
212 0 8 34 -0.2380 E94
213 0 8 39 0.1490 E94
214 0 8 40 -0.0110 E94
215 0 8 43 -0.0730 E94
216 0 8 45 -0.0070 E94
217 0 8 46 -0.1760 E94
218 0 8 55 -0.2230 E94
219 0 8 56 -0.1850 E94
220 0 9 9 0.0000 #C94
221 0 9 10 0.0620 E94
222 0 9 12 0.0020 E94
223 0 9 15 0.0700 E94
224 0 9 18 0.1880 E94
225 0 9 19 0.4000 E94
226 0 9 20 0.2870 E94
227 0 9 25 0.3180 E94
228 0 9 27 0.4000 #C94
229 0 9 34 -0.1850 E94
230 0 9 35 -0.1500 E94
231 1 9 37 0.1790 E94
232 1 9 39 0.2020 E94
233 0 9 40 0.0420 E94
234 0 9 41 0.3580 E94
235 0 9 45 0.0460 E94
236 0 9 53 0.3179 X94
237 0 9 54 -0.1180 E94
238 0 9 55 -0.1700 E94
239 0 9 56 -0.1320 E94
240 1 9 57 0.2010 E94
241 0 9 62 0.1810 E94
242 1 9 63 0.1260 E94
243 1 9 64 0.1250 E94
244 0 9 67 0.2070 E94
245 1 9 78 0.1380 E94
246 1 9 81 -0.2080 E94
247 0 10 10 0.0000 #C94
248 0 10 13 0.0060 E94
249 0 10 14 0.0360 E94
250 0 10 15 0.0080 E94
251 0 10 17 0.0530 E94
252 0 10 20 0.2250 E94
253 0 10 22 0.1490 E94
254 0 10 25 0.2560 E94
255 0 10 26 0.1020 E94
256 0 10 28 0.3700 #C94
257 0 10 34 -0.2470 E94
258 0 10 35 -0.2120 E94
259 0 10 37 0.1170 E94
260 0 10 39 0.1400 E94
261 0 10 40 -0.0200 E94
262 0 10 41 0.2960 E94
263 0 10 45 -0.0160 E94
264 0 10 63 0.0640 E94
265 0 10 64 0.0630 E94
266 0 11 20 0.2980 E94
267 0 11 22 0.2317 X94
268 0 11 25 0.3290 E94
269 0 11 26 0.1750 E94
270 0 11 37 0.1900 E94
271 0 11 40 0.0530 E94
272 0 12 15 0.0680 E94
273 0 12 18 0.1860 E94
274 0 12 19 0.3701 X94
275 0 12 20 0.2900 #C94
276 0 12 22 0.2273 X94
277 0 12 25 0.3160 E94
278 0 12 26 0.2112 X94
279 0 12 37 0.1770 E94
280 0 12 40 0.0400 E94
281 0 12 57 0.1990 E94
282 0 12 63 0.1240 E94
283 0 12 64 0.1230 E94
284 0 13 20 0.2190 E94
285 0 13 22 0.1430 E94
286 0 13 37 0.1110 E94
287 0 13 64 0.0570 E94
288 0 14 20 0.1890 E94
289 0 14 37 0.0810 E94
290 0 15 15 0.0000 #C94
291 0 15 18 0.1180 E94
292 0 15 19 0.3300 E94
293 0 15 20 0.2170 E94
294 0 15 22 0.1410 E94
295 0 15 25 0.2480 E94
296 0 15 26 0.0940 E94
297 0 15 30 0.0700 E94
298 0 15 37 0.1015 C94
299 0 15 40 -0.0280 E94
300 0 15 43 -0.0900 E94
301 0 15 57 0.1310 E94
302 0 15 63 0.0560 E94
303 0 15 64 0.0550 E94
304 0 15 71 0.1800 #C94
305 0 16 16 0.0000 #C94
306 0 17 17 0.0000 #X94
307 0 17 20 0.1720 E94
308 0 17 22 0.0960 E94
309 0 17 37 0.0640 E94
310 0 17 43 -0.1350 E94
311 0 18 18 0.0000 #X94
312 0 18 20 0.0990 E94
313 0 18 22 0.0230 E94
314 0 18 32 -0.6500 #X94
315 0 18 37 -0.0090 E94
316 0 18 39 0.0140 E94
317 0 18 43 -0.1380 X94
318 0 18 48 -0.5895 X94
319 0 18 55 -0.3580 E94
320 0 18 58 -0.3700 E94
321 0 18 62 0.2099 X94
322 0 18 63 -0.0620 E94
323 0 18 64 -0.0630 E94
324 0 18 80 -0.0260 E94
325 0 19 19 0.0000 #X94
326 0 19 20 -0.1130 E94
327 0 19 37 -0.2210 E94
328 0 19 40 -0.3580 E94
329 0 19 63 -0.2740 E94
330 0 19 75 -0.3490 E94
331 0 20 20 0.0000 #C94
332 0 20 22 -0.0760 E94
333 0 20 25 0.0310 E94
334 0 20 26 -0.1230 E94
335 0 20 30 -0.1380 #C94
336 0 20 34 -0.4720 E94
337 0 20 37 -0.1080 E94
338 0 20 40 -0.2450 E94
339 0 20 41 0.0710 E94
340 0 20 43 -0.3070 E94
341 0 20 45 -0.2410 E94
342 0 22 22 0.0000 #C94
343 0 22 30 -0.0710 E94
344 0 22 34 -0.3960 E94
345 0 22 37 -0.0320 E94
346 0 22 40 -0.1690 E94
347 0 22 41 0.1470 E94
348 0 22 43 -0.2310 E94
349 0 22 45 -0.1650 E94
350 0 23 39 -0.2700 #C94
351 0 23 62 -0.4000 #X94
352 0 23 67 -0.2920 E94
353 0 23 68 -0.3600 #C94
354 0 25 25 0.0000 #X94
355 0 25 32 -0.7000 #X94
356 0 25 37 -0.1390 E94
357 0 25 39 -0.1160 E94
358 0 25 40 -0.2760 E94
359 0 25 43 -0.3380 E94
360 0 25 57 -0.1170 E94
361 0 25 63 -0.1920 E94
362 0 25 71 -0.0362 X94
363 0 25 72 -0.6773 X94
364 0 26 26 0.0000 #X94
365 0 26 34 -0.3490 E94
366 0 26 37 0.0150 E94
367 0 26 40 -0.1220 E94
368 0 26 71 0.0960 X94
369 0 28 40 -0.4000 #C94
370 0 28 43 -0.4200 #X94
371 0 28 48 -0.4000 #X94
372 0 30 30 0.0000 #C94
373 0 30 40 -0.0980 E94
374 1 30 67 0.0670 E94
375 0 31 70 -0.4300 #C94
376 0 32 41 0.6500 #C94
377 0 32 45 0.5200 #X94
378 0 32 67 0.6330 E94
379 0 32 68 0.7500 #C94
380 0 32 69 0.7500 #C94
381 0 32 73 0.3500 #X94
382 0 32 77 0.4500 #X94
383 0 32 82 0.6330 E94
384 0 34 36 0.4500 #C94
385 0 34 37 0.3640 E94
386 0 34 43 0.1650 E94
387 0 35 37 0.3290 E94
388 0 35 63 0.2760 E94
389 0 36 54 -0.4000 #C94
390 0 36 55 -0.4500 #C94
391 0 36 56 -0.4500 #C94
392 0 36 58 -0.4570 E94
393 4 36 58 -0.4500 #C94
394 0 36 81 -0.4500 #C94
395 0 37 37 0.0000 #C94
396 1 37 37 0.0000 #C94
397 0 37 38 -0.3100 #C94
398 0 37 39 0.0230 E94
399 1 37 39 0.0230 E94
400 0 37 40 -0.1000 #C94
401 0 37 41 0.1790 E94
402 0 37 43 -0.1990 E94
403 0 37 45 -0.1330 E94
404 0 37 46 -0.3020 E94
405 0 37 55 -0.3490 E94
406 0 37 56 -0.3110 E94
407 1 37 57 0.0220 E94
408 0 37 58 -0.3610 E94
409 1 37 58 -0.3610 E94
410 4 37 58 -0.3500 #C94
411 0 37 61 -0.1380 E94
412 0 37 62 0.0020 E94
413 0 37 63 0.0000 #C94
414 1 37 63 -0.0530 E94
415 0 37 64 0.0000 #C94
416 1 37 64 -0.0540 E94
417 1 37 67 0.0280 E94
418 0 37 69 -0.0895 C94
419 0 37 78 -0.0410 E94
420 0 37 81 -0.3870 E94
421 1 37 81 -0.3870 E94
422 0 38 38 0.0000 #C94
423 0 38 63 0.2570 E94
424 0 38 64 0.2560 E94
425 0 38 69 0.3380 E94
426 0 38 78 0.2690 E94
427 1 39 39 0.0000 #C94
428 0 39 40 -0.1600 E94
429 0 39 45 -0.1560 E94
430 0 39 63 -0.1516 C94
431 1 39 63 -0.0760 E94
432 0 39 64 -0.0770 E94
433 1 39 64 -0.0770 E94
434 0 39 65 -0.4180 C94
435 0 39 78 -0.0640 E94
436 0 40 40 0.0000 #C94
437 0 40 45 0.0040 E94
438 0 40 46 -0.1650 E94
439 0 40 54 -0.1600 E94
440 0 40 63 0.0840 E94
441 0 40 64 0.0830 E94
442 0 40 78 0.0960 E94
443 0 41 41 0.0000 #C94
444 0 41 55 -0.5280 E94
445 0 41 62 -0.1770 E94
446 0 41 72 -0.5000 #X94
447 0 41 80 -0.1960 E94
448 0 42 61 0.4920 E94
449 0 43 43 0.0000 #X94
450 0 43 45 0.0660 E94
451 0 43 64 0.1450 E94
452 0 44 63 0.0400 #C94
453 0 44 65 -0.2207 C94
454 0 44 78 0.0690 E94
455 0 44 80 0.0930 E94
456 0 45 63 0.0800 E94
457 0 45 64 0.0790 E94
458 0 45 78 0.0920 E94
459 0 47 53 0.3700 #X94
460 0 49 50 0.5673 C94
461 0 51 52 0.5000 #X94
462 0 55 57 0.3544 C94
463 0 55 62 0.3510 E94
464 0 55 64 0.2950 E94
465 0 55 80 0.3320 E94
466 0 56 57 0.4000 #C94
467 0 56 63 0.2580 E94
468 0 56 80 0.2700 E94
469 4 57 58 -0.4000 #C94
470 1 57 63 -0.0750 E94
471 1 57 64 -0.0760 E94
472 0 58 63 0.3080 E94
473 0 58 64 0.3070 E94
474 0 59 63 0.1400 #C94
475 0 59 65 -0.1209 C94
476 0 59 78 0.1690 E94
477 0 59 80 0.1930 E94
478 0 59 82 0.2380 E94
479 0 60 61 0.3700 #X94
480 0 62 63 -0.0550 E94
481 0 62 64 -0.0560 E94
482 0 63 63 0.0000 #C94
483 1 63 63 0.0000 #C94
484 0 63 64 0.0000 #C94
485 0 63 66 -0.3381 C94
486 0 63 72 -0.4000 E94
487 0 63 78 0.0120 E94
488 0 63 81 -0.3340 E94
489 0 64 64 0.0000 #C94
490 0 64 65 -0.2888 C94
491 0 64 66 -0.2272 C94
492 0 64 78 0.0130 E94
493 0 64 81 -0.3330 E94
494 0 64 82 0.0820 E94
495 0 65 66 0.0000 #C94
496 0 65 78 0.3070 E94
497 0 65 81 -0.0390 E94
498 0 65 82 0.3760 E94
499 0 66 66 0.0000 #C94
500 0 66 78 0.2990 E94
501 0 66 81 -0.0470 E94
502 0 71 75 -0.0958 X94
503 0 72 73 0.4500 #X94
504 0 76 76 0.0000 #X94
505 0 76 78 0.4000 #X94
506 0 78 78 0.0000 #C94
507 1 78 78 0.0000 #C94
508 0 78 79 -0.3030 E94
509 0 78 81 -0.3500 #C94
510 0 79 81 -0.0430 E94
511 0 80 81 -0.4000 #C94
512 $