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Billy Wayne McCann, PhD.
bed9812e15
mmffstbn.par was missing the class-2 stretch-bend entry for atom types (2,2,2) (sp2 carbon center with both bonds BT-flagged) that is present in the original MMFF94 parameter set. Without it, class-2 C(sp2)-C(sp2)-C(sp2) angles fall through to the MMFFDFSB default (0.30/0.30) instead of the fitted values (0.219/0.250). Verified against an independent transcription of the original file (Tinker's mmff94.prm): it is the only missing entry among 283, with no value differences in the rest. Energy impact on the Halgren validation suite (JIYJAC): stretch-bend 0.2368 kcal/mol vs 0.1858 from the original BatchMin program; matches to 4 decimals once the entry is restored. Inserted after the class-1 (2,2,2) entry to preserve the canonical CXBA ordering. Fixes #3003
294 lines
12 KiB
Plaintext
294 lines
12 KiB
Plaintext
*
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* Copyright (c) Merck and Co., Inc., 1994
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* All Rights Reserved
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*
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* MMFF STRETCH-BEND PARAMETERS- Rev: 23-FEB-93 Source: MMFF94
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* C94 - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's
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* X94 - EXTD MMFF94 parameter, also from fits to HF/6-31G* 2nd D's
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*
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* types I, J, K kbaIJK kbaKJI Source
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0 1 1 1 0.206 0.206 C94
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0 1 1 2 0.136 0.197 C94
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0 1 1 3 0.211 0.092 C94
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0 1 1 5 0.227 0.070 C94
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0 1 1 6 0.173 0.417 C94
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0 1 1 8 0.136 0.282 C94
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0 1 1 10 0.187 0.338 C94
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0 1 1 11 0.209 0.633 C94
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0 1 1 12 0.176 0.386 C94
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0 1 1 15 0.139 0.217 C94
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0 1 1 34 0.236 0.436 C94
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0 1 1 37 0.152 0.260 C94
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0 1 1 39 0.144 0.595 C94
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0 1 1 41 0.122 0.051 C94
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0 1 1 56 0.262 0.451 C94
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0 1 1 68 0.186 0.125 C94
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0 2 1 2 0.282 0.282 C94
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0 2 1 3 0.206 0.022 C94
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0 2 1 5 0.234 0.088 C94
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0 2 1 6 0.183 0.387 C94
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0 2 1 8 0.214 0.363 C94
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0 3 1 5 0.157 0.115 C94
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0 3 1 6 -0.036 0.456 C94
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0 3 1 10 0.038 0.195 C94
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0 5 1 5 0.115 0.115 C94
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0 5 1 6 0.013 0.436 C94
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0 5 1 8 0.027 0.358 C94
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0 5 1 9 0.040 0.418 C94
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0 5 1 10 0.043 0.261 C94
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0 5 1 11 0.003 0.452 C94
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0 5 1 12 -0.018 0.380 C94
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0 5 1 15 0.018 0.255 C94
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0 5 1 18 0.121 0.218 X94
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0 5 1 20 0.069 0.327 C94
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0 5 1 22 0.055 0.267 X94
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0 5 1 34 -0.003 0.342 C94
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0 5 1 37 0.074 0.287 C94
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0 5 1 39 0.092 0.607 C94
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0 5 1 40 0.023 0.335 C94
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0 5 1 41 0.093 0.118 C94
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0 5 1 54 0.016 0.343 C94
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0 5 1 55 0.030 0.397 C94
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0 5 1 56 0.031 0.384 C94
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0 5 1 68 0.041 0.216 C94
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0 6 1 6 0.320 0.320 C94
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0 6 1 37 0.310 0.160 C94
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0 11 1 11 0.586 0.586 C94
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0 12 1 12 0.508 0.508 C94
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0 1 2 1 0.250 0.250 C94
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0 1 2 2 0.203 0.207 C94
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2 1 2 2 0.222 0.269 C94
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2 1 2 3 0.244 0.292 C94
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0 1 2 5 0.215 0.128 C94
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2 1 2 37 0.246 0.260 C94
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1 2 2 2 0.250 0.219 C94
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2 2 2 2 0.219 0.250 C94
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2 2 2 3 0.155 0.112 C94
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0 2 2 5 0.207 0.157 C94
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1 2 2 5 0.267 0.159 C94
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0 2 2 6 0.118 0.576 C94
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2 2 2 37 0.143 0.172 C94
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0 2 2 40 0.289 0.390 C94
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0 2 2 41 0.191 -0.047 C94
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1 3 2 5 0.264 0.156 C94
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0 5 2 5 0.140 0.140 C94
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0 5 2 6 0.213 0.502 C94
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2 5 2 37 0.153 0.288 C94
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0 5 2 40 0.070 0.463 C94
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0 5 2 41 0.191 0.005 C94
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0 1 3 1 0.358 0.358 C94
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2 1 3 2 0.246 0.409 C94
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2 1 3 3 0.303 0.145 C94
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0 1 3 5 0.321 0.183 C94
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0 1 3 6 0.338 0.732 C94
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0 1 3 7 0.154 0.856 C94
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0 1 3 10 0.223 0.732 C94
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2 1 3 37 0.217 0.207 C94
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1 2 3 5 0.407 0.159 C94
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1 2 3 6 0.429 0.473 C94
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1 2 3 7 0.214 0.794 C94
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1 2 3 9 0.227 0.610 C94
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1 2 3 10 0.298 0.600 C94
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1 3 3 5 0.251 0.133 C94
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1 3 3 6 0.066 0.668 C94
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1 3 3 7 -0.093 0.866 C94
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0 5 3 5 0.126 0.126 C94
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0 5 3 6 0.174 0.734 C94
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0 5 3 7 0.032 0.805 C94
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0 5 3 9 0.037 0.669 C94
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0 5 3 10 0.169 0.619 C94
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0 5 3 40 0.087 0.685 C94
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0 5 3 54 0.098 0.210 C94
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0 6 3 7 0.494 0.578 C94
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4 6 3 20 1.179 0.752 X94
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2 6 3 37 0.350 0.175 C94
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0 7 3 10 0.771 0.353 C94
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0 7 3 20 0.865 -0.181 C94
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2 7 3 37 0.707 0.007 C94
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0 9 3 40 0.680 0.260 C94
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0 10 3 10 1.050 1.050 C94
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4 20 3 20 0.536 0.536 C94
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0 40 3 40 0.482 0.482 C94
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0 1 6 1 0.309 0.309 C94
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0 1 6 2 0.157 0.375 C94
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0 1 6 3 -0.153 0.252 C94
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0 1 6 21 0.256 0.143 C94
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0 1 6 37 0.163 0.375 C94
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0 2 6 3 -0.228 0.052 C94
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0 2 6 29 0.259 0.163 C94
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4 3 6 20 0.456 0.379 X94
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0 3 6 24 0.215 0.064 C94
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0 3 6 37 -0.225 -0.320 C94
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0 8 6 21 0.304 0.055 C94
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0 10 6 21 0.419 0.158 C94
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0 18 6 33 0.309 0.120 X94
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4 20 6 20 0.739 0.739 C94
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0 29 6 37 0.130 0.241 C94
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0 31 6 31 0.227 0.227 X94
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0 1 8 1 0.312 0.312 C94
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0 1 8 6 0.212 0.354 C94
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0 1 8 23 0.309 0.135 C94
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0 6 8 23 0.418 0.020 C94
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4 20 8 20 0.653 0.653 C94
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0 20 8 23 0.128 0.122 C94
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0 23 8 23 0.190 0.190 C94
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0 1 9 3 0.326 0.580 C94
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0 3 9 27 0.464 0.222 C94
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0 1 10 1 0.063 0.063 C94
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0 1 10 3 -0.021 0.340 C94
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0 1 10 6 -0.024 0.374 C94
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0 1 10 28 0.155 -0.051 C94
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0 3 10 3 -0.219 -0.219 C94
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0 3 10 6 0.497 0.513 C94
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0 3 10 28 0.137 0.066 C94
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0 28 10 28 0.081 0.081 C94
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0 1 15 1 0.125 0.125 C94
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0 1 15 15 0.012 0.238 C94
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0 1 15 37 0.048 0.229 C94
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0 1 15 71 0.080 -0.012 C94
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0 15 15 71 0.172 -0.068 C94
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0 37 15 71 0.187 -0.027 C94
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0 71 15 71 0.045 0.045 C94
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0 1 18 1 0.023 0.023 X94
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0 1 18 6 0.003 0.213 X94
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0 1 18 32 -0.091 0.390 X94
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0 1 18 43 -0.008 0.607 X94
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0 6 18 6 0.088 0.088 X94
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0 6 18 32 0.123 0.369 X94
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0 32 18 32 0.404 0.404 X94
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0 32 18 43 0.384 0.281 X94
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0 43 18 43 0.428 0.428 X94
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0 1 20 5 0.290 0.098 C94
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0 1 20 20 0.179 0.004 C94
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0 3 20 5 -0.049 0.171 C94
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4 3 20 20 0.607 0.437 C94
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0 5 20 5 0.182 0.182 C94
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0 5 20 6 0.051 0.312 C94
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0 5 20 8 0.072 0.226 C94
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0 5 20 12 0.014 0.597 C94
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0 5 20 20 0.101 0.079 C94
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0 5 20 30 0.108 0.123 C94
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4 6 20 20 0.823 0.396 C94
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4 8 20 20 0.701 0.369 C94
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0 12 20 20 0.310 0.000 C94
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4 20 20 20 0.283 0.283 C94
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4 20 20 30 0.340 0.529 C94
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0 1 22 5 0.067 0.174 X94
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0 1 22 22 0.199 0.039 X94
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0 5 22 5 0.254 0.254 C94
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0 5 22 22 0.181 0.108 C94
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5 22 22 22 0.000 0.000 C94
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0 5 26 5 -0.121 -0.121 X94
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0 5 30 20 0.251 0.007 C94
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0 5 30 30 0.267 0.054 C94
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4 20 30 30 0.413 0.705 C94
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0 1 34 1 0.202 0.202 C94
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0 1 34 36 0.160 -0.009 C94
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0 36 34 36 0.087 0.087 C94
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0 1 37 37 0.485 0.311 C94
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1 2 37 37 0.321 0.235 C94
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1 3 37 37 0.179 0.217 C94
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0 5 37 37 0.279 0.250 C94
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0 5 37 38 0.267 0.389 C94
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0 5 37 63 0.216 0.434 C94
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0 5 37 64 0.167 0.364 C94
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0 5 37 69 0.273 0.391 C94
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0 6 37 37 0.830 0.339 C94
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0 15 37 37 0.650 0.259 C94
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0 37 37 37 -0.411 -0.411 C94
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0 37 37 38 -0.424 -0.466 C94
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0 37 37 40 0.429 0.901 C94
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0 37 37 63 -0.173 -0.215 C94
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0 37 37 64 -0.229 -0.229 C94
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0 37 37 69 -0.244 -0.555 C94
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0 38 37 38 -0.516 -0.516 C94
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0 37 38 37 -0.342 -0.342 C94
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0 37 38 38 -0.164 -1.130 C94
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0 1 39 63 0.313 0.500 C94
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0 23 39 63 -0.131 0.422 C94
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0 23 39 65 -0.122 0.281 C94
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0 63 39 63 0.469 0.469 C94
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0 63 39 65 0.741 0.506 C94
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0 65 39 65 0.706 0.706 C94
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0 1 40 28 0.238 0.091 C94
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0 1 40 37 0.153 0.590 C94
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0 2 40 28 0.342 0.156 C94
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0 3 40 28 0.228 0.104 C94
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0 28 40 28 0.094 0.094 C94
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0 28 40 37 0.186 0.423 C94
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0 1 41 32 0.503 0.943 C94
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0 2 41 32 0.594 0.969 C94
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0 5 41 32 0.276 0.852 C94
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0 32 41 32 0.652 0.652 C94
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0 18 43 23 0.377 0.057 X94
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0 23 43 23 0.082 0.082 X94
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0 63 44 63 0.591 0.591 C94
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0 63 44 65 0.857 0.978 C94
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0 50 49 50 0.072 0.072 C94
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0 1 54 3 0.192 -0.051 C94
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0 1 54 36 0.240 0.079 C94
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0 3 54 36 0.005 0.127 C94
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0 36 54 36 0.148 0.148 C94
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0 1 55 36 0.189 0.033 C94
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0 1 55 57 0.166 0.211 C94
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0 36 55 36 0.106 0.106 C94
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0 36 55 57 0.093 0.080 C94
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0 1 56 36 0.211 -0.040 C94
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0 1 56 57 0.026 0.386 C94
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0 36 56 36 0.101 0.101 C94
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0 36 56 57 0.108 0.068 C94
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0 5 57 55 0.043 0.420 C94
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0 55 57 55 0.125 0.125 C94
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0 56 57 56 0.431 0.431 C94
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0 58 57 58 0.732 0.732 C94
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0 63 59 63 0.497 0.497 C94
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0 63 59 65 0.723 0.874 C94
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0 5 63 39 0.009 0.654 C94
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0 5 63 44 -0.015 0.446 C94
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0 5 63 59 0.067 0.588 C94
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0 5 63 64 0.055 0.370 C94
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0 5 63 66 0.110 0.464 C94
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0 37 63 39 0.178 0.523 C94
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0 37 63 64 -0.045 0.497 C94
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0 39 63 64 0.422 0.409 C94
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0 39 63 66 0.436 0.525 C94
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0 44 63 64 0.581 0.426 C94
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0 44 63 66 0.542 0.365 C94
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0 59 63 64 0.852 0.332 C94
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0 59 63 66 0.775 0.300 C94
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0 5 64 63 0.086 0.345 C94
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0 5 64 64 0.085 0.369 C94
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0 5 64 65 0.051 0.436 C94
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0 5 64 66 0.113 0.452 C94
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0 37 64 63 0.059 0.299 C94
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0 37 64 64 0.277 0.377 C94
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0 63 64 64 0.206 0.030 C94
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0 63 64 66 0.171 0.078 C94
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0 64 64 65 0.079 0.403 C94
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0 65 64 66 0.406 0.066 C94
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0 39 65 64 0.528 0.644 C94
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0 39 65 66 0.397 0.258 C94
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0 44 65 64 0.816 0.543 C94
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0 59 65 64 1.177 0.594 C94
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0 63 66 64 0.213 -0.173 C94
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0 63 66 66 0.234 0.077 C94
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0 64 66 65 -0.149 0.383 C94
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0 65 66 66 0.199 0.101 C94
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0 1 68 1 0.217 0.217 C94
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0 1 68 23 0.285 0.050 C94
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0 1 68 32 -0.047 0.503 C94
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0 23 68 23 0.145 0.145 C94
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0 23 68 32 -0.182 0.504 C94
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0 32 69 37 1.018 0.418 C94
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0 37 69 37 -0.169 -0.169 C94
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0 31 70 31 0.210 0.210 C94
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0 5 78 78 0.279 0.250 C94
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0 5 78 81 0.083 0.250 C94
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0 78 78 81 -0.398 0.314 C94
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0 5 80 81 -0.101 0.691 C94
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0 81 80 81 0.732 0.732 C94
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0 36 81 78 0.021 0.368 C94
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0 36 81 80 0.018 0.422 C94
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0 78 81 80 0.366 0.419 C94
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$
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