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- .gitattributes +50 -0
- 1ohr_ligand_native_785/MCpath1.xyz +267 -0
- 1ohr_ligand_native_785/MCpath10.xyz +344 -0
- 1ohr_ligand_native_785/MCpath11.xyz +592 -0
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- 1ohr_ligand_native_785/MCpath18.xyz +318 -0
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- 1ohr_ligand_native_785/MCpath2.xyz +535 -0
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- 1ohr_ligand_native_785/MCpath21.xyz +225 -0
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- 1ohr_ligand_native_785/MCpath23.xyz +417 -0
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- 1ohr_ligand_native_785/MCpath25.xyz +438 -0
- 1ohr_ligand_native_785/MCpath26.xyz +263 -0
- 1ohr_ligand_native_785/MCpath27.xyz +888 -0
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- 1ohr_ligand_native_785/MCpath31.xyz +1076 -0
- 1ohr_ligand_native_785/MCpath32.xyz +1063 -0
- 1ohr_ligand_native_785/MCpath33.xyz +549 -0
- 1ohr_ligand_native_785/MCpath34.xyz +255 -0
- 1ohr_ligand_native_785/MCpath35.xyz +424 -0
- 1ohr_ligand_native_785/MCpath36.xyz +162 -0
- 1ohr_ligand_native_785/MCpath37.xyz +1223 -0
- 1ohr_ligand_native_785/MCpath38.xyz +237 -0
- 1ohr_ligand_native_785/MCpath39.xyz +259 -0
- 1ohr_ligand_native_785/MCpath4.xyz +485 -0
- 1ohr_ligand_native_785/MCpath40.xyz +156 -0
- 1ohr_ligand_native_785/MCpath41.xyz +317 -0
- 1ohr_ligand_native_785/MCpath42.xyz +413 -0
- 1ohr_ligand_native_785/MCpath43.xyz +184 -0
- 1ohr_ligand_native_785/MCpath44.xyz +454 -0
- 1ohr_ligand_native_785/MCpath45.xyz +326 -0
- 1ohr_ligand_native_785/MCpath46.xyz +909 -0
- 1ohr_ligand_native_785/MCpath47.xyz +281 -0
- 1ohr_ligand_native_785/MCpath48.xyz +323 -0
- 1ohr_ligand_native_785/MCpath49.xyz +189 -0
- 1ohr_ligand_native_785/MCpath5.xyz +2552 -0
- 1ohr_ligand_native_785/MCpath50.xyz +468 -0
- 1ohr_ligand_native_785/MCpath6.xyz +521 -0
- 1ohr_ligand_native_785/MCpath7.xyz +155 -0
- 1ohr_ligand_native_785/MCpath8.xyz +252 -0
.gitattributes
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5j6m_ligand_native_589/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_native_589/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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5j6m_ligand_native_589/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1ohr_ligand_native_785/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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1ohr_ligand_native_785/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1ohr_ligand_native_785/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1ohr_ligand_native_785/MCpath1.xyz
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| 1 |
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| 49 |
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| 50 |
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| 51 |
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| 58 |
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| 60 |
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| 62 |
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| 64 |
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| 67 |
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| 68 |
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| 69 |
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| 72 |
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| 74 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 126 |
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| 128 |
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| 129 |
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| 225 |
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| 226 |
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| 227 |
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| 228 |
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| 229 |
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| 230 |
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| 231 |
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| 232 |
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| 233 |
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| 234 |
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| 235 |
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| 236 |
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| 237 |
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| 238 |
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| 239 |
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| 243 |
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| 244 |
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| 245 |
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| 246 |
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| 247 |
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|
| 248 |
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| 249 |
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|
| 250 |
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| 251 |
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| 252 |
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| 254 |
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| 255 |
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| 256 |
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| 257 |
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| 258 |
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| 259 |
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| 260 |
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| 261 |
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| 262 |
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| 263 |
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|
| 264 |
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|
| 265 |
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| 266 |
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| 267 |
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|
1ohr_ligand_native_785/MCpath10.xyz
ADDED
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| 1 |
+
342
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342
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S 51.3685 30.8207 42.9346
|
| 301 |
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S 51.4360 30.7281 42.9911
|
| 302 |
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S 51.5217 30.6851 42.9669
|
| 303 |
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S 51.5435 30.5456 42.9463
|
| 304 |
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S 51.4799 30.4906 42.9537
|
| 305 |
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S 51.4084 30.5416 42.9217
|
| 306 |
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S 51.4166 30.5670 42.8867
|
| 307 |
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S 51.4792 30.5992 42.8064
|
| 308 |
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S 51.4512 30.6385 42.7245
|
| 309 |
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S 51.4683 30.7436 42.6759
|
| 310 |
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S 51.5342 30.7646 42.5845
|
| 311 |
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S 51.5444 30.7427 42.5269
|
| 312 |
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S 51.5087 30.6449 42.5713
|
| 313 |
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S 51.5548 30.5202 42.5981
|
| 314 |
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S 51.6697 30.4178 42.6767
|
| 315 |
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S 51.7268 30.3280 42.7820
|
| 316 |
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S 51.7510 30.2907 42.8564
|
| 317 |
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S 51.7275 30.3029 42.9055
|
| 318 |
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S 51.7047 30.3536 42.9881
|
| 319 |
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S 51.7104 30.5050 43.1247
|
| 320 |
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S 51.6603 30.6507 43.3264
|
| 321 |
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S 51.6244 30.7450 43.5140
|
| 322 |
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S 51.6033 30.7460 43.6601
|
| 323 |
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S 51.5240 30.7013 43.8016
|
| 324 |
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S 51.4003 30.5737 43.9169
|
| 325 |
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S 51.3883 30.4749 44.0244
|
| 326 |
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S 51.3625 30.4562 44.2005
|
| 327 |
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S 51.2918 30.4920 44.3902
|
| 328 |
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S 51.1058 30.4924 44.6057
|
| 329 |
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S 50.9136 30.5196 44.7299
|
| 330 |
+
S 50.7202 30.5641 44.8109
|
| 331 |
+
S 50.5383 30.5193 44.9169
|
| 332 |
+
S 50.4221 30.4214 44.9780
|
| 333 |
+
S 50.4333 30.3727 45.0372
|
| 334 |
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S 50.4542 30.3966 45.0830
|
| 335 |
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S 50.5237 30.3853 45.1228
|
| 336 |
+
S 50.5145 30.2683 45.2000
|
| 337 |
+
S 50.5175 30.1282 45.2450
|
| 338 |
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S 50.5068 29.9797 45.2880
|
| 339 |
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S 50.4931 29.9580 45.3683
|
| 340 |
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S 50.5342 29.8665 45.4691
|
| 341 |
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S 50.4844 29.7103 45.4532
|
| 342 |
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S 50.3936 29.4938 45.4230
|
| 343 |
+
S 50.3635 29.2962 45.4246
|
| 344 |
+
S 50.2779 29.1911 45.5110
|
1ohr_ligand_native_785/MCpath11.xyz
ADDED
|
@@ -0,0 +1,592 @@
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|
|
|
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|
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|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
| 1 |
+
590
|
| 2 |
+
590
|
| 3 |
+
S 51.7262 42.3123 38.1216
|
| 4 |
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S 51.7376 42.2560 38.1062
|
| 5 |
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S 51.7674 42.2366 38.1138
|
| 6 |
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S 51.7683 42.1983 38.1921
|
| 7 |
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S 51.7808 42.2241 38.2607
|
| 8 |
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S 51.7896 42.2748 38.2780
|
| 9 |
+
S 51.7580 42.3177 38.2612
|
| 10 |
+
S 51.7127 42.3249 38.1979
|
| 11 |
+
S 51.6997 42.3123 38.2447
|
| 12 |
+
S 51.7103 42.2778 38.2191
|
| 13 |
+
S 51.6277 42.2923 38.1872
|
| 14 |
+
S 51.5338 42.3706 38.1900
|
| 15 |
+
S 51.4308 42.4345 38.2118
|
| 16 |
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S 51.3610 42.4428 38.2139
|
| 17 |
+
S 51.3174 42.5144 38.1663
|
| 18 |
+
S 51.3111 42.5416 38.2009
|
| 19 |
+
S 51.3439 42.4979 38.3168
|
| 20 |
+
S 51.3586 42.5170 38.4330
|
| 21 |
+
S 51.4533 42.4895 38.4781
|
| 22 |
+
S 51.5894 42.3618 38.4190
|
| 23 |
+
S 51.6827 42.2717 38.4606
|
| 24 |
+
S 51.7345 42.1984 38.4932
|
| 25 |
+
S 51.6877 42.2426 38.4445
|
| 26 |
+
S 51.6214 42.3271 38.4092
|
| 27 |
+
S 51.5508 42.3953 38.3403
|
| 28 |
+
S 51.4118 42.4495 38.3232
|
| 29 |
+
S 51.3104 42.5124 38.2970
|
| 30 |
+
S 51.3036 42.5368 38.2291
|
| 31 |
+
S 51.3473 42.4828 38.1531
|
| 32 |
+
S 51.3235 42.5135 38.2371
|
| 33 |
+
S 51.2829 42.5539 38.2969
|
| 34 |
+
S 51.3026 42.5671 38.4014
|
| 35 |
+
S 51.3210 42.5929 38.4633
|
| 36 |
+
S 51.3933 42.6256 38.4103
|
| 37 |
+
S 51.4168 42.6198 38.3692
|
| 38 |
+
S 51.4442 42.5897 38.3047
|
| 39 |
+
S 51.5289 42.5317 38.2688
|
| 40 |
+
S 51.5055 42.4593 38.1967
|
| 41 |
+
S 51.4016 42.4422 38.1590
|
| 42 |
+
S 51.3441 42.4280 38.1493
|
| 43 |
+
S 51.2560 42.3468 38.1200
|
| 44 |
+
S 51.2099 42.2927 38.1353
|
| 45 |
+
S 51.2386 42.2749 38.1848
|
| 46 |
+
S 51.3282 42.2711 38.3382
|
| 47 |
+
S 51.3332 42.3750 38.5547
|
| 48 |
+
S 51.2093 42.5229 38.6908
|
| 49 |
+
S 51.0875 42.6082 38.7492
|
| 50 |
+
S 51.0498 42.6137 38.7243
|
| 51 |
+
S 51.0656 42.5273 38.6635
|
| 52 |
+
S 51.1355 42.4746 38.6386
|
| 53 |
+
S 51.2672 42.3899 38.6551
|
| 54 |
+
S 51.4020 42.2678 38.6981
|
| 55 |
+
S 51.4432 42.2332 38.7672
|
| 56 |
+
S 51.4113 42.2139 38.8151
|
| 57 |
+
S 51.3609 42.1930 38.7991
|
| 58 |
+
S 51.2991 42.2628 38.7587
|
| 59 |
+
S 51.3339 42.3264 38.6856
|
| 60 |
+
S 51.4495 42.3771 38.6425
|
| 61 |
+
S 51.5620 42.4101 38.6448
|
| 62 |
+
S 51.6007 42.3938 38.6026
|
| 63 |
+
S 51.7177 42.3829 38.4817
|
| 64 |
+
S 51.8092 42.4303 38.4193
|
| 65 |
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|
1ohr_ligand_native_785/MCpath12.xyz
ADDED
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| 1 |
+
733
|
| 2 |
+
733
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| 3 |
+
S 51.7095 42.0855 38.0505
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| 4 |
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S 51.7705 42.1375 38.0471
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| 5 |
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S 51.8646 42.1390 37.9910
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| 6 |
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S 51.9716 42.1187 37.9462
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| 7 |
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S 52.0253 42.0811 37.8617
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| 8 |
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S 52.0371 42.0743 37.8208
|
| 9 |
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S 51.9664 42.0946 37.7804
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| 10 |
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S 51.9272 42.0670 37.8233
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| 11 |
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S 51.9327 42.0459 37.8369
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| 12 |
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S 51.8795 42.0694 37.8424
|
| 13 |
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S 51.8241 42.1487 37.8655
|
| 14 |
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S 51.7942 42.2592 37.8212
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| 15 |
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S 51.7128 42.3773 37.7285
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| 16 |
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S 51.5536 42.4467 37.6715
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| 17 |
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S 51.4626 42.5075 37.5993
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| 18 |
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S 51.4797 42.5942 37.5834
|
| 19 |
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S 51.4392 42.7092 37.5869
|
| 20 |
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S 51.3704 42.7609 37.7001
|
| 21 |
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S 51.3992 42.7652 37.6935
|
| 22 |
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S 51.4537 42.7472 37.6513
|
| 23 |
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S 51.3501 42.7554 37.6003
|
| 24 |
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S 51.1821 42.7639 37.5898
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| 25 |
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S 51.0872 42.6388 37.5497
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| 26 |
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S 51.0679 42.5389 37.6514
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| 27 |
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S 51.1212 42.5103 37.6715
|
| 28 |
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S 51.2335 42.4895 37.6666
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| 29 |
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S 51.3028 42.4949 37.6716
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| 30 |
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S 51.3292 42.4378 37.6744
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| 31 |
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S 51.5025 42.4113 37.6947
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| 32 |
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S 51.6847 42.5197 37.7232
|
| 33 |
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S 51.7886 42.6349 37.7190
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| 34 |
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S 51.8507 42.6068 37.7033
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| 35 |
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S 51.8949 42.4624 37.7332
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| 36 |
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S 51.8715 42.3383 37.7006
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| 37 |
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S 51.8597 42.2981 37.7083
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| 38 |
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S 51.8041 42.3593 37.7124
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| 39 |
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S 51.7060 42.4280 37.6667
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| 40 |
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S 51.6052 42.4480 37.6304
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| 41 |
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S 51.4586 42.4092 37.7039
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| 42 |
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S 51.3098 42.4240 37.7436
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| 43 |
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S 51.1870 42.4250 37.6849
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| 44 |
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S 51.1593 42.4336 37.5861
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| 45 |
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S 51.2607 42.5139 37.5121
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| 46 |
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S 51.3557 42.6183 37.4524
|
| 47 |
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S 51.4499 42.6961 37.3948
|
| 48 |
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S 51.4748 42.6950 37.3034
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| 49 |
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S 51.4575 42.5968 37.2049
|
| 50 |
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S 51.4431 42.5907 37.1862
|
| 51 |
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S 51.4141 42.5969 37.1774
|
| 52 |
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S 51.4571 42.6039 37.1386
|
| 53 |
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S 51.4584 42.6579 37.2418
|
| 54 |
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S 51.4991 42.7602 37.4068
|
| 55 |
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S 51.5605 42.8153 37.5350
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| 56 |
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S 51.5820 42.7392 37.6128
|
| 57 |
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S 51.5801 42.6790 37.6535
|
| 58 |
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S 51.5476 42.6789 37.6325
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| 59 |
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S 51.5486 42.7000 37.5082
|
| 60 |
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S 51.5053 42.7016 37.4233
|
| 61 |
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S 51.3452 42.7415 37.3098
|
| 62 |
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S 51.1754 42.7771 37.2425
|
| 63 |
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S 51.0860 42.7555 37.2966
|
| 64 |
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S 51.0738 42.6326 37.3102
|
| 65 |
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S 51.0942 42.4481 37.3255
|
| 66 |
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S 51.1237 42.3595 37.4081
|
| 67 |
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S 51.2946 42.3785 37.5429
|
| 68 |
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S 51.4727 42.4157 37.6189
|
| 69 |
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S 51.5344 42.4130 37.5137
|
| 70 |
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S 51.5452 42.3705 37.4557
|
| 71 |
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S 51.5206 42.3492 37.4220
|
| 72 |
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S 51.4691 42.3475 37.4065
|
| 73 |
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S 51.4311 42.3153 37.4166
|
| 74 |
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S 51.3620 42.2981 37.4936
|
| 75 |
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S 51.3304 42.4004 37.5022
|
| 76 |
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S 51.3590 42.5616 37.4340
|
| 77 |
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S 51.3457 42.7307 37.4237
|
| 78 |
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S 51.4142 42.7841 37.4528
|
| 79 |
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S 51.4067 42.7700 37.5248
|
| 80 |
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S 51.3717 42.7613 37.6048
|
| 81 |
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S 51.4229 42.7648 37.6853
|
| 82 |
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S 51.4781 42.7492 37.7575
|
| 83 |
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S 51.5187 42.6851 37.7371
|
| 84 |
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S 51.5537 42.6240 37.6239
|
| 85 |
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S 51.5720 42.6107 37.4747
|
| 86 |
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S 51.6335 42.5229 37.3875
|
| 87 |
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S 51.6730 42.5051 37.3656
|
| 88 |
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S 51.6852 42.5536 37.3838
|
| 89 |
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S 51.6720 42.6008 37.3472
|
| 90 |
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S 51.6334 42.6696 37.3165
|
| 91 |
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S 51.5911 42.6547 37.3095
|
| 92 |
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S 51.5071 42.6122 37.4274
|
| 93 |
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S 51.4759 42.5878 37.5061
|
| 94 |
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S 51.4822 42.5902 37.5984
|
| 95 |
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S 51.4468 42.6469 37.6735
|
| 96 |
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S 51.3644 42.6515 37.6197
|
| 97 |
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S 51.2567 42.5970 37.5349
|
| 98 |
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S 51.1826 42.5654 37.5197
|
| 99 |
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S 51.1805 42.5241 37.5247
|
| 100 |
+
S 51.2212 42.5315 37.5370
|
| 101 |
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S 51.2889 42.5368 37.5460
|
| 102 |
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S 51.2849 42.5037 37.4249
|
| 103 |
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S 51.1634 42.4481 37.3712
|
| 104 |
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S 51.0800 42.3983 37.3910
|
| 105 |
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S 51.1395 42.4302 37.4393
|
| 106 |
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S 51.1320 42.4888 37.4706
|
| 107 |
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S 51.1521 42.5391 37.4724
|
| 108 |
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S 51.2213 42.6075 37.4921
|
| 109 |
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S 51.2746 42.6752 37.4270
|
| 110 |
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S 51.3285 42.8086 37.4971
|
| 111 |
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S 51.3754 42.8363 37.4794
|
| 112 |
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S 51.4458 42.7568 37.4280
|
| 113 |
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S 51.5435 42.7529 37.4265
|
| 114 |
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S 51.6364 42.7426 37.4656
|
| 115 |
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S 51.7163 42.6171 37.5710
|
| 116 |
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S 51.7108 42.4872 37.5846
|
| 117 |
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S 51.6483 42.3552 37.6249
|
| 118 |
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S 51.6365 42.2805 37.6833
|
| 119 |
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S 51.6423 42.2269 37.7242
|
| 120 |
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S 51.6377 42.1557 37.8404
|
| 121 |
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S 51.6639 42.1264 37.9273
|
| 122 |
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S 51.7554 42.1360 37.8925
|
| 123 |
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S 51.7484 42.1459 37.6860
|
| 124 |
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S 51.5542 42.1895 37.5289
|
| 125 |
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S 51.4131 42.2898 37.4807
|
| 126 |
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S 51.3875 42.3347 37.4917
|
| 127 |
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S 51.4605 42.4092 37.5912
|
| 128 |
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S 51.5294 42.4434 37.6126
|
| 129 |
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S 51.6024 42.4737 37.5890
|
| 130 |
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S 51.6169 42.4948 37.5600
|
| 131 |
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S 51.5719 42.5500 37.5665
|
| 132 |
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S 51.5245 42.5890 37.6147
|
| 133 |
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S 51.4714 42.6034 37.6875
|
| 134 |
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S 51.4465 42.5956 37.6936
|
| 135 |
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S 51.4861 42.5344 37.5834
|
| 136 |
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S 51.5447 42.5116 37.5257
|
| 137 |
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S 51.5648 42.4936 37.4869
|
| 138 |
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S 51.5688 42.4795 37.5543
|
| 139 |
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S 51.5933 42.5427 37.5414
|
| 140 |
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S 51.5732 42.5829 37.4538
|
| 141 |
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S 51.5423 42.5189 37.3901
|
| 142 |
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S 51.5300 42.5076 37.3717
|
| 143 |
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S 51.5042 42.5425 37.3096
|
| 144 |
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S 51.4672 42.5833 37.2865
|
| 145 |
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S 51.5049 42.5764 37.2654
|
| 146 |
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S 51.5659 42.4844 37.2053
|
| 147 |
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S 51.5688 42.4520 37.2152
|
| 148 |
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S 51.5571 42.5018 37.2497
|
| 149 |
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S 51.5730 42.6172 37.2208
|
| 150 |
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S 51.5086 42.6285 37.2380
|
| 151 |
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S 51.4869 42.5532 37.3482
|
| 152 |
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S 51.5063 42.5425 37.4768
|
| 153 |
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S 51.4712 42.5576 37.6169
|
| 154 |
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S 51.4370 42.5410 37.5843
|
| 155 |
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S 51.3752 42.5375 37.5151
|
| 156 |
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S 51.3266 42.5645 37.5022
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| 157 |
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S 51.3023 42.5715 37.6469
|
| 158 |
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S 51.3763 42.4650 37.6187
|
| 159 |
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S 51.4496 42.3799 37.5216
|
| 160 |
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S 51.5158 42.2876 37.4861
|
| 161 |
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S 51.5865 42.2051 37.4221
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|
1ohr_ligand_native_785/MCpath13.xyz
ADDED
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|
| 1 |
+
669
|
| 2 |
+
669
|
| 3 |
+
S 51.9679 42.1174 38.1445
|
| 4 |
+
S 51.9556 42.1768 38.1217
|
| 5 |
+
S 51.9474 42.2518 38.0691
|
| 6 |
+
S 51.9446 42.3311 38.0345
|
| 7 |
+
S 51.9098 42.4125 37.9661
|
| 8 |
+
S 51.8548 42.4524 37.9217
|
| 9 |
+
S 51.8185 42.4442 37.9971
|
| 10 |
+
S 51.8054 42.4306 38.0248
|
| 11 |
+
S 51.7259 42.3668 38.0180
|
| 12 |
+
S 51.6932 42.2780 37.9726
|
| 13 |
+
S 51.7640 42.2097 37.9794
|
| 14 |
+
S 51.8564 42.2943 37.9366
|
| 15 |
+
S 51.8861 42.3259 37.8431
|
| 16 |
+
S 51.8370 42.3571 37.8046
|
| 17 |
+
S 51.6845 42.4471 37.7445
|
| 18 |
+
S 51.5817 42.5010 37.6794
|
| 19 |
+
S 51.5279 42.5161 37.6362
|
| 20 |
+
S 51.5595 42.4720 37.7068
|
| 21 |
+
S 51.5902 42.4483 37.7811
|
| 22 |
+
S 51.5476 42.4656 37.8792
|
| 23 |
+
S 51.5289 42.4367 37.9304
|
| 24 |
+
S 51.5328 42.3660 37.9160
|
| 25 |
+
S 51.5189 42.3552 37.8453
|
| 26 |
+
S 51.4685 42.3533 37.7471
|
| 27 |
+
S 51.4141 42.3806 37.6886
|
| 28 |
+
S 51.3827 42.4262 37.7249
|
| 29 |
+
S 51.2953 42.4021 37.7163
|
| 30 |
+
S 51.1956 42.4365 37.6584
|
| 31 |
+
S 51.1411 42.5172 37.5781
|
| 32 |
+
S 51.0908 42.5068 37.5812
|
| 33 |
+
S 51.0881 42.5037 37.5899
|
| 34 |
+
S 51.1565 42.5808 37.5664
|
| 35 |
+
S 51.1879 42.6972 37.5361
|
| 36 |
+
S 51.1535 42.7444 37.4959
|
| 37 |
+
S 51.1070 42.6988 37.4323
|
| 38 |
+
S 51.1192 42.5805 37.3856
|
| 39 |
+
S 51.3341 42.4273 37.3680
|
| 40 |
+
S 51.4693 42.4196 37.3650
|
| 41 |
+
S 51.6218 42.4691 37.4015
|
| 42 |
+
S 51.7239 42.5447 37.4162
|
| 43 |
+
S 51.7273 42.5976 37.3773
|
| 44 |
+
S 51.7829 42.6265 37.2858
|
| 45 |
+
S 51.8200 42.6346 37.3310
|
| 46 |
+
S 51.8313 42.6134 37.4605
|
| 47 |
+
S 51.7276 42.5426 37.3830
|
| 48 |
+
S 51.5629 42.5253 37.2837
|
| 49 |
+
S 51.4628 42.5466 37.2465
|
| 50 |
+
S 51.3403 42.5736 37.2669
|
| 51 |
+
S 51.2862 42.6437 37.3321
|
| 52 |
+
S 51.2531 42.6652 37.3609
|
| 53 |
+
S 51.1826 42.6407 37.3737
|
| 54 |
+
S 51.0580 42.5827 37.4455
|
| 55 |
+
S 50.8974 42.4652 37.5282
|
| 56 |
+
S 50.6120 42.4217 37.5719
|
| 57 |
+
S 50.2795 42.4597 37.6176
|
| 58 |
+
S 50.0292 42.5706 37.5264
|
| 59 |
+
S 49.8190 42.6449 37.3622
|
| 60 |
+
S 49.6738 42.7206 37.3747
|
| 61 |
+
S 49.5499 42.7041 37.4773
|
| 62 |
+
S 49.4822 42.6542 37.6015
|
| 63 |
+
S 49.4730 42.6694 37.7326
|
| 64 |
+
S 49.5973 42.7026 37.7613
|
| 65 |
+
S 49.7617 42.7669 37.6906
|
| 66 |
+
S 49.8783 42.7800 37.6990
|
| 67 |
+
S 49.8908 42.8168 37.7444
|
| 68 |
+
S 49.8733 42.8315 37.7003
|
| 69 |
+
S 49.8701 42.7991 37.5991
|
| 70 |
+
S 49.8025 42.7972 37.5514
|
| 71 |
+
S 49.6775 42.7247 37.5733
|
| 72 |
+
S 49.6178 42.6367 37.5791
|
| 73 |
+
S 49.5934 42.4967 37.5726
|
| 74 |
+
S 49.5707 42.3559 37.6359
|
| 75 |
+
S 49.5833 42.2427 37.6169
|
| 76 |
+
S 49.5333 42.2077 37.5440
|
| 77 |
+
S 49.4605 42.2723 37.4763
|
| 78 |
+
S 49.4325 42.3173 37.4590
|
| 79 |
+
S 49.4110 42.3314 37.6201
|
| 80 |
+
S 49.5033 42.3995 37.6493
|
| 81 |
+
S 49.5464 42.4551 37.7402
|
| 82 |
+
S 49.4931 42.4302 37.7633
|
| 83 |
+
S 49.3760 42.3684 37.7487
|
| 84 |
+
S 49.2374 42.3630 37.6482
|
| 85 |
+
S 49.1662 42.3662 37.5455
|
| 86 |
+
S 49.1364 42.3870 37.4159
|
| 87 |
+
S 49.1275 42.4648 37.3038
|
| 88 |
+
S 49.1007 42.4862 37.3532
|
| 89 |
+
S 49.1908 42.4761 37.3883
|
| 90 |
+
S 49.2156 42.4850 37.3931
|
| 91 |
+
S 49.0827 42.4995 37.4062
|
| 92 |
+
S 48.9781 42.4693 37.3504
|
| 93 |
+
S 48.9362 42.4557 37.4267
|
| 94 |
+
S 48.8963 42.4898 37.6085
|
| 95 |
+
S 48.8387 42.4330 37.5951
|
| 96 |
+
S 48.8882 42.3656 37.4742
|
| 97 |
+
S 48.8502 42.2856 37.4271
|
| 98 |
+
S 48.7921 42.2547 37.4644
|
| 99 |
+
S 48.6465 42.2527 37.4412
|
| 100 |
+
S 48.4635 42.2629 37.3583
|
| 101 |
+
S 48.3638 42.3222 37.2760
|
| 102 |
+
S 48.3993 42.4081 37.2093
|
| 103 |
+
S 48.4254 42.5565 37.2219
|
| 104 |
+
S 48.4408 42.7362 37.1698
|
| 105 |
+
S 48.5005 42.8585 37.1791
|
| 106 |
+
S 48.5865 42.9226 37.1660
|
| 107 |
+
S 48.6303 42.8963 37.2033
|
| 108 |
+
S 48.5888 42.8288 37.2724
|
| 109 |
+
S 48.5814 42.7368 37.2896
|
| 110 |
+
S 48.5695 42.7086 37.3045
|
| 111 |
+
S 48.4179 42.6564 37.3168
|
| 112 |
+
S 48.2504 42.5396 37.2798
|
| 113 |
+
S 48.1833 42.4617 37.2348
|
| 114 |
+
S 48.0977 42.4068 37.2905
|
| 115 |
+
S 48.0689 42.3540 37.3349
|
| 116 |
+
S 48.1217 42.3817 37.3894
|
| 117 |
+
S 48.1712 42.4686 37.4507
|
| 118 |
+
S 48.1995 42.3852 37.3913
|
| 119 |
+
S 48.1915 42.2421 37.2887
|
| 120 |
+
S 48.1880 42.0993 37.2725
|
| 121 |
+
S 48.1669 42.0358 37.3444
|
| 122 |
+
S 48.2016 41.9915 37.4145
|
| 123 |
+
S 48.2407 42.0111 37.5017
|
| 124 |
+
S 48.2526 41.9823 37.5664
|
| 125 |
+
S 48.1707 41.9584 37.5526
|
| 126 |
+
S 48.1414 41.6940 37.4856
|
| 127 |
+
S 48.2418 41.2777 37.4166
|
| 128 |
+
S 48.4362 40.7984 37.4082
|
| 129 |
+
S 48.7440 40.3963 37.5119
|
| 130 |
+
S 49.1283 40.0099 37.7335
|
| 131 |
+
S 49.4514 39.7793 37.8858
|
| 132 |
+
S 49.7018 39.6395 38.0942
|
| 133 |
+
S 49.9461 39.5477 38.2454
|
| 134 |
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|
1ohr_ligand_native_785/MCpath14.xyz
ADDED
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| 1 |
+
562
|
| 2 |
+
562
|
| 3 |
+
S 51.8980 42.4164 37.8774
|
| 4 |
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S 51.8974 42.3522 37.8963
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| 5 |
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S 51.8961 42.2464 37.9643
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| 6 |
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S 51.9138 42.1765 38.0393
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| 7 |
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S 51.8909 42.1636 38.0396
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| 8 |
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S 51.8357 42.1914 38.0054
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| 9 |
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S 51.7519 42.2357 37.9546
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| 10 |
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S 51.7128 42.3296 37.8814
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| 11 |
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S 51.6616 42.4224 37.7626
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| 12 |
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S 51.6660 42.4551 37.6976
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| 13 |
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S 51.6646 42.5308 37.6750
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| 14 |
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S 51.6529 42.5732 37.6815
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| 15 |
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S 51.5685 42.6346 37.6910
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| 16 |
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S 51.5630 42.6671 37.6973
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| 17 |
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S 51.5739 42.6601 37.6236
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| 18 |
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S 51.4952 42.6896 37.6219
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| 19 |
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S 51.4514 42.7234 37.5873
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| 20 |
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S 51.5359 42.6881 37.5374
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| 21 |
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S 51.6819 42.6286 37.4998
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| 22 |
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S 51.7203 42.6088 37.4908
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| 23 |
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S 51.6244 42.6808 37.3861
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| 24 |
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S 51.6216 42.7707 37.4523
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| 25 |
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S 51.6860 42.7713 37.5504
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| 26 |
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S 51.7020 42.6903 37.5892
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| 27 |
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S 51.6231 42.5273 37.6497
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| 28 |
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S 51.5469 42.3708 37.7327
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| 29 |
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S 51.4612 42.3374 37.7134
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| 30 |
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S 51.4036 42.3875 37.7486
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| 31 |
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S 51.4006 42.3907 37.7643
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| 32 |
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S 51.4645 42.3347 37.7201
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| 33 |
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S 51.6206 42.3553 37.7113
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| 34 |
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S 51.6759 42.4482 37.7245
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| 35 |
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S 51.5919 42.5096 37.6542
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| 36 |
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S 51.4745 42.5286 37.5803
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| 37 |
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S 51.3990 42.5316 37.6043
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| 38 |
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S 51.3490 42.5507 37.6583
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| 39 |
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S 51.2825 42.6351 37.5969
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| 40 |
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S 51.1592 42.7497 37.4917
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| 41 |
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S 51.0907 42.8616 37.4737
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| 42 |
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S 51.0741 42.8488 37.3799
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| 43 |
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S 51.0810 42.7164 37.2414
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| 44 |
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S 51.1642 42.6713 37.1717
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| 45 |
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S 51.1445 42.7112 37.2091
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| 46 |
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S 51.2100 42.8420 37.2123
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| 47 |
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S 51.3380 42.9018 37.1549
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| 48 |
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S 51.3974 42.9742 37.1844
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| 49 |
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S 51.4283 43.2371 37.2955
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| 50 |
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S 51.4749 43.6023 37.3231
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| 51 |
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S 51.4820 43.9675 37.3251
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| 52 |
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S 51.4896 44.2148 37.3420
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| 53 |
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S 51.5213 44.3067 37.3931
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| 54 |
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S 51.5093 44.2761 37.4413
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| 55 |
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S 51.5180 44.2627 37.4507
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| 56 |
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S 51.5283 44.2774 37.4005
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| 57 |
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S 51.5237 44.3482 37.3605
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| 58 |
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S 51.5695 44.3802 37.3213
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| 59 |
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S 51.6271 44.4907 37.3331
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| 60 |
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S 51.6567 44.6152 37.2907
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| 61 |
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S 51.7663 44.7236 37.2211
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| 62 |
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S 51.9597 44.7920 37.1840
|
| 63 |
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S 52.2209 44.8333 37.2189
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| 64 |
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S 52.5375 44.8234 37.2215
|
| 65 |
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S 52.8144 44.7296 37.2335
|
| 66 |
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S 52.9791 44.7058 37.2279
|
| 67 |
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S 53.0290 44.6251 37.2204
|
| 68 |
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S 53.0960 44.5110 37.2498
|
| 69 |
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S 53.1910 44.3541 37.3814
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| 70 |
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S 53.1513 44.2086 37.5015
|
| 71 |
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S 53.0325 44.0443 37.5546
|
| 72 |
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S 52.8475 43.9638 37.6227
|
| 73 |
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S 52.6916 43.8659 37.6675
|
| 74 |
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S 52.7180 43.7897 37.6665
|
| 75 |
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S 52.8453 43.8584 37.6750
|
| 76 |
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S 53.0041 43.8825 37.6077
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| 77 |
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S 53.1528 43.8014 37.6017
|
| 78 |
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S 53.2359 43.7145 37.5430
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| 79 |
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S 53.2597 43.6672 37.4466
|
| 80 |
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S 53.2738 43.5729 37.4404
|
| 81 |
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S 53.3095 43.4223 37.3727
|
| 82 |
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S 53.3541 43.2626 37.3220
|
| 83 |
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S 53.3803 43.0880 37.3392
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| 84 |
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S 53.3773 42.9806 37.3273
|
| 85 |
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S 53.4272 42.8465 37.2274
|
| 86 |
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S 53.5138 42.7402 37.0543
|
| 87 |
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S 53.4591 42.7136 36.9202
|
| 88 |
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S 53.3585 42.6404 36.8082
|
| 89 |
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S 53.2853 42.5717 36.6950
|
| 90 |
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S 53.2372 42.4345 36.5893
|
| 91 |
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S 53.1812 42.3847 36.4681
|
| 92 |
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S 53.1968 42.3969 36.4292
|
| 93 |
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S 53.2638 42.5160 36.3508
|
| 94 |
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S 53.2545 42.5970 36.2953
|
| 95 |
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S 53.2213 42.7179 36.2778
|
| 96 |
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S 53.1643 42.7901 36.2148
|
| 97 |
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S 53.1580 42.8013 36.1694
|
| 98 |
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S 53.2470 42.8060 36.1957
|
| 99 |
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S 53.3215 42.7750 36.1876
|
| 100 |
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S 53.3078 42.6796 36.2402
|
| 101 |
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S 53.2430 42.5772 36.3041
|
| 102 |
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S 53.2566 42.3799 36.3600
|
| 103 |
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S 53.3448 42.2123 36.4058
|
| 104 |
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S 53.4563 42.0541 36.3779
|
| 105 |
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S 53.5646 41.9651 36.4006
|
| 106 |
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S 53.6096 41.9089 36.6022
|
| 107 |
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S 53.6130 41.7384 36.7883
|
| 108 |
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S 53.5508 41.5657 36.9035
|
| 109 |
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S 53.3947 41.3769 37.0030
|
| 110 |
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S 53.2238 41.1855 37.0860
|
| 111 |
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S 53.1129 41.0382 37.2559
|
| 112 |
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S 53.0404 40.9305 37.5019
|
| 113 |
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S 52.9464 40.9379 37.7897
|
| 114 |
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S 52.8304 40.9521 38.0614
|
| 115 |
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S 52.6298 40.9829 38.3049
|
| 116 |
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S 52.5138 41.0007 38.5382
|
| 117 |
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S 52.4036 41.0004 38.8433
|
| 118 |
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S 52.2362 40.8983 39.0999
|
| 119 |
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S 52.0532 40.8087 39.1768
|
| 120 |
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S 51.8997 40.7929 39.0464
|
| 121 |
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S 51.7383 40.7815 38.8773
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| 122 |
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S 51.6157 40.8670 38.7886
|
| 123 |
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S 51.5698 40.9741 38.6749
|
| 124 |
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S 51.5338 41.0070 38.6884
|
| 125 |
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S 51.5494 40.9542 38.7219
|
| 126 |
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S 51.5924 40.9532 38.6561
|
| 127 |
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S 51.6326 41.0145 38.5983
|
| 128 |
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S 51.5593 41.0006 38.6564
|
| 129 |
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S 51.4826 40.9333 38.6982
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| 130 |
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S 51.4189 40.8457 38.6602
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| 131 |
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S 51.2589 40.7218 38.5919
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| 132 |
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S 51.2097 40.6637 38.6128
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| 133 |
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S 51.2162 40.6476 38.5678
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| 134 |
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S 51.2894 40.6879 38.4878
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| 135 |
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S 51.3382 40.7572 38.3660
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| 136 |
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S 51.2955 40.7089 38.2750
|
| 137 |
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S 51.2181 40.5989 38.3365
|
| 138 |
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S 51.1384 40.4535 38.5147
|
| 139 |
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S 51.1411 40.2414 38.6776
|
| 140 |
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S 51.1999 40.0753 38.7985
|
| 141 |
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S 51.2778 40.0025 38.8188
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| 142 |
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S 51.4022 39.9524 38.8127
|
| 143 |
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S 51.4989 39.8546 38.7963
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| 144 |
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S 51.5021 39.7435 38.8107
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| 145 |
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S 51.5245 39.6482 38.7850
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| 146 |
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S 51.5035 39.5946 38.6646
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| 147 |
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S 51.3705 39.5581 38.6412
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| 148 |
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S 51.2613 39.6115 38.6058
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| 149 |
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S 51.2061 39.6591 38.5171
|
| 150 |
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S 51.1528 39.5988 38.4629
|
| 151 |
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S 51.1254 39.5455 38.4225
|
| 152 |
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S 51.1378 39.5882 38.4435
|
| 153 |
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S 51.1577 39.6968 38.4753
|
| 154 |
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S 51.1450 39.7718 38.5144
|
| 155 |
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S 51.1678 39.7422 38.5512
|
| 156 |
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S 51.2215 39.6832 38.5607
|
| 157 |
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S 51.2745 39.5425 38.5602
|
| 158 |
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S 51.2821 39.5144 38.6265
|
| 159 |
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S 51.3165 39.4627 38.7432
|
| 160 |
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S 51.4259 39.3696 38.7194
|
| 161 |
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S 51.5217 39.4073 38.6837
|
| 162 |
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S 51.6067 39.4837 38.7162
|
| 163 |
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S 51.6195 39.5228 38.6826
|
| 164 |
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S 51.6713 39.4678 38.5890
|
| 165 |
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S 51.6481 39.4100 38.5196
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| 166 |
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S 51.6000 39.4710 38.4948
|
| 167 |
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S 51.6151 39.4968 38.3923
|
| 168 |
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S 51.5774 39.4737 38.2718
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| 169 |
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S 51.5284 39.4813 38.1666
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| 170 |
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S 51.4735 39.5487 38.1844
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| 171 |
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S 51.4833 39.6004 38.2727
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| 172 |
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S 51.5515 39.6167 38.3876
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| 173 |
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S 51.6178 39.6065 38.4435
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| 174 |
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S 51.6002 39.5489 38.4482
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| 175 |
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S 51.4914 39.5264 38.4287
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| 176 |
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S 51.4120 39.5535 38.3885
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| 177 |
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S 51.2969 39.6501 38.3826
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| 178 |
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S 51.2175 39.7611 38.4179
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| 179 |
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S 51.1978 39.8632 38.4228
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| 180 |
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S 51.2122 39.8945 38.4319
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| 181 |
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S 51.3119 39.8148 38.5123
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| 182 |
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S 51.4255 39.7538 38.6292
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| 183 |
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S 51.4631 39.7526 38.6905
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| 184 |
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S 51.4888 39.6637 38.7380
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| 185 |
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S 51.4942 39.5677 38.6850
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| 186 |
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S 51.4673 39.5279 38.6756
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| 187 |
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S 51.4641 39.5097 38.6290
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| 188 |
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S 51.4070 39.5536 38.5072
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| 189 |
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S 51.3562 39.5543 38.3893
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| 190 |
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S 51.3594 39.5257 38.2977
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| 191 |
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S 51.3717 39.4756 38.2938
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| 192 |
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S 51.4232 39.4809 38.3168
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| 193 |
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S 51.4738 39.5063 38.3050
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| 194 |
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S 51.5366 39.4945 38.3836
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| 195 |
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S 51.6200 39.4069 38.4585
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| 196 |
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S 51.5754 39.3730 38.5106
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| 197 |
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S 51.4593 39.3819 38.5252
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| 198 |
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S 51.4295 39.4293 38.5127
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| 199 |
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S 51.4895 39.4304 38.5022
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| 200 |
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S 51.5506 39.4888 38.4832
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| 201 |
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S 51.6024 39.5962 38.5433
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| 202 |
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S 51.6488 39.6315 38.6068
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| 203 |
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S 51.6284 39.5645 38.6541
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| 204 |
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S 51.5484 39.4823 38.6029
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| 205 |
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S 51.5521 39.3809 38.5872
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| 206 |
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S 51.6368 39.3114 38.5781
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| 207 |
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S 51.6712 39.3327 38.5762
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| 208 |
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S 51.6310 39.4027 38.5648
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| 209 |
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S 51.5962 39.4562 38.5427
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1ohr_ligand_native_785/MCpath15.xyz
ADDED
|
@@ -0,0 +1,237 @@
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| 1 |
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235
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| 2 |
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235
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 193 |
+
S 50.4914 47.1465 32.9104
|
| 194 |
+
S 50.5545 47.2931 32.8943
|
| 195 |
+
S 50.5803 47.3505 32.9510
|
| 196 |
+
S 50.5990 47.4885 32.9943
|
| 197 |
+
S 50.5799 47.6858 32.9751
|
| 198 |
+
S 50.4772 47.8839 32.9810
|
| 199 |
+
S 50.2994 47.9742 32.8884
|
| 200 |
+
S 50.2181 48.1009 32.7974
|
| 201 |
+
S 50.3348 48.2357 32.6941
|
| 202 |
+
S 50.4572 48.4048 32.7066
|
| 203 |
+
S 50.4847 48.5078 32.7359
|
| 204 |
+
S 50.4541 48.5423 32.7128
|
| 205 |
+
S 50.4488 48.5492 32.6505
|
| 206 |
+
S 50.4284 48.5361 32.6456
|
| 207 |
+
S 50.3588 48.4621 32.5953
|
| 208 |
+
S 50.2215 48.4241 32.5265
|
| 209 |
+
S 50.0753 48.4568 32.4595
|
| 210 |
+
S 49.9753 48.4738 32.4017
|
| 211 |
+
S 49.8265 48.4693 32.3820
|
| 212 |
+
S 49.6196 48.4809 32.2522
|
| 213 |
+
S 49.4585 48.5149 32.1187
|
| 214 |
+
S 49.3381 48.5567 32.0124
|
| 215 |
+
S 49.2602 48.5467 31.9392
|
| 216 |
+
S 49.2219 48.5543 31.8478
|
| 217 |
+
S 49.2922 48.5659 31.7778
|
| 218 |
+
S 49.4297 48.5520 31.6393
|
| 219 |
+
S 49.4607 48.5556 31.4262
|
| 220 |
+
S 49.4186 48.5031 31.2323
|
| 221 |
+
S 49.3562 48.4445 31.0643
|
| 222 |
+
S 49.3336 48.3448 30.9949
|
| 223 |
+
S 49.3758 48.2834 30.9012
|
| 224 |
+
S 49.4333 48.2546 30.7564
|
| 225 |
+
S 49.4812 48.2747 30.5851
|
| 226 |
+
S 49.6088 48.2975 30.3838
|
| 227 |
+
S 49.7244 48.4245 30.2310
|
| 228 |
+
S 49.7284 48.5688 30.3027
|
| 229 |
+
S 49.6938 48.6779 30.3889
|
| 230 |
+
S 49.6777 48.7307 30.4148
|
| 231 |
+
S 49.6345 48.6872 30.4313
|
| 232 |
+
S 49.5867 48.6552 30.3848
|
| 233 |
+
S 49.5575 48.5888 30.3599
|
| 234 |
+
S 49.5337 48.5013 30.3498
|
| 235 |
+
S 49.4486 48.4035 30.3517
|
| 236 |
+
S 49.4042 48.4651 30.3255
|
| 237 |
+
S 49.4855 48.5209 30.2219
|
1ohr_ligand_native_785/MCpath16.xyz
ADDED
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| 1 |
+
885
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| 2 |
+
885
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| 3 |
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| 4 |
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| 33 |
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| 48 |
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S 54.8674 44.0028 33.1356
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S 54.1843 43.3887 32.1101
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S 54.6931 43.0789 31.3419
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S 54.7210 43.1744 31.1781
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S 54.6589 43.2465 31.0760
|
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S 54.5792 43.3573 30.9587
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S 54.5531 43.5811 30.8653
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S 54.5356 43.7344 30.7921
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S 54.4946 43.7508 30.7307
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S 54.4748 43.7507 30.7213
|
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S 54.4311 43.6663 30.6917
|
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S 54.4142 43.5486 30.6349
|
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S 54.3418 43.4061 30.5706
|
| 869 |
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S 54.2413 43.3218 30.5677
|
| 870 |
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S 54.2082 43.2974 30.5320
|
| 871 |
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S 54.2805 43.3171 30.5352
|
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S 54.3414 43.3806 30.5089
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| 874 |
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S 54.3658 43.3289 30.4672
|
| 875 |
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|
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S 54.5622 43.3019 30.1314
|
| 877 |
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S 54.6205 43.3160 29.8905
|
| 878 |
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S 54.6015 43.2821 29.6785
|
| 879 |
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S 54.5501 43.3559 29.4713
|
| 880 |
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S 54.4508 43.3157 29.1928
|
| 881 |
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S 54.4419 43.3444 28.9584
|
| 882 |
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S 54.5021 43.3802 28.7821
|
| 883 |
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S 54.4411 43.3559 28.6670
|
| 884 |
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S 54.3396 43.3554 28.6228
|
| 885 |
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S 54.2449 43.3848 28.6378
|
| 886 |
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S 54.0804 43.4399 28.6497
|
| 887 |
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S 53.9095 43.5188 28.6510
|
1ohr_ligand_native_785/MCpath17.xyz
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|
| 1 |
+
224
|
| 2 |
+
224
|
| 3 |
+
S 51.7270 42.3011 38.1228
|
| 4 |
+
S 51.7545 42.2077 38.1830
|
| 5 |
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S 51.8252 42.1009 38.2027
|
| 6 |
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S 51.8411 42.0460 38.2011
|
| 7 |
+
S 51.8803 41.9984 38.2179
|
| 8 |
+
S 51.8876 41.9965 38.2862
|
| 9 |
+
S 51.8003 42.0284 38.2730
|
| 10 |
+
S 51.7316 42.1141 38.2306
|
| 11 |
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S 51.7096 42.2464 38.2093
|
| 12 |
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S 51.7039 42.3665 38.2219
|
| 13 |
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S 51.7609 42.4871 38.2191
|
| 14 |
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S 51.7972 42.6293 38.1890
|
| 15 |
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S 51.7593 42.6686 38.0822
|
| 16 |
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S 51.7745 42.5626 37.9638
|
| 17 |
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S 51.7771 42.4921 37.7850
|
| 18 |
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S 51.8097 42.5029 37.6797
|
| 19 |
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S 51.8480 42.5133 37.7094
|
| 20 |
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S 51.8882 42.5223 37.6588
|
| 21 |
+
S 51.8192 42.5000 37.6134
|
| 22 |
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S 51.6896 42.4297 37.5467
|
| 23 |
+
S 51.6262 42.3547 37.4798
|
| 24 |
+
S 51.5987 42.3115 37.4858
|
| 25 |
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S 51.6017 42.3391 37.4990
|
| 26 |
+
S 51.5613 42.4566 37.5541
|
| 27 |
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S 51.5168 42.5437 37.5418
|
| 28 |
+
S 51.4460 42.5891 37.5766
|
| 29 |
+
S 51.3634 42.5689 37.5790
|
| 30 |
+
S 51.3030 42.5319 37.5517
|
| 31 |
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S 51.2430 42.5292 37.5377
|
| 32 |
+
S 51.2127 42.5591 37.5267
|
| 33 |
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S 51.2518 42.5561 37.4779
|
| 34 |
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S 51.2521 42.5765 37.2989
|
| 35 |
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S 51.2288 42.6411 37.2464
|
| 36 |
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S 51.2388 42.7911 37.2214
|
| 37 |
+
S 51.2482 42.8516 37.2152
|
| 38 |
+
S 51.2561 42.9679 37.1990
|
| 39 |
+
S 51.2421 43.1528 37.1976
|
| 40 |
+
S 51.3582 43.3365 37.2296
|
| 41 |
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S 51.4697 43.6231 37.3181
|
| 42 |
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S 51.5457 44.0308 37.3284
|
| 43 |
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S 51.5630 44.2923 37.2682
|
| 44 |
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S 51.6049 44.4538 37.2638
|
| 45 |
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S 51.7557 44.5369 37.3245
|
| 46 |
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S 51.8095 44.5838 37.4149
|
| 47 |
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S 51.8083 44.6104 37.4739
|
| 48 |
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S 51.7940 44.6297 37.5111
|
| 49 |
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S 51.7720 44.6989 37.5244
|
| 50 |
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S 51.7257 44.7813 37.4179
|
| 51 |
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S 51.7349 44.7778 37.2742
|
| 52 |
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S 51.7373 44.7490 37.2441
|
| 53 |
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S 51.7606 44.7031 37.2880
|
| 54 |
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S 51.7982 44.6816 37.2703
|
| 55 |
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S 51.7495 44.7221 37.2428
|
| 56 |
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S 51.6414 44.7816 37.2774
|
| 57 |
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S 51.6780 44.8190 37.3506
|
| 58 |
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S 51.7878 44.7718 37.3937
|
| 59 |
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S 51.8367 44.7474 37.4614
|
| 60 |
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S 51.8339 44.7757 37.6005
|
| 61 |
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S 51.6960 44.7741 37.7289
|
| 62 |
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S 51.5180 44.7369 37.7119
|
| 63 |
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S 51.4323 44.6315 37.6090
|
| 64 |
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S 51.4482 44.5191 37.5685
|
| 65 |
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S 51.3506 44.5308 37.5361
|
| 66 |
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S 51.3043 44.5989 37.4593
|
| 67 |
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S 51.3156 44.6176 37.3934
|
| 68 |
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S 51.3111 44.5517 37.2919
|
| 69 |
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S 51.2295 44.4600 37.2612
|
| 70 |
+
S 51.2527 44.3404 37.2885
|
| 71 |
+
S 51.3338 44.2581 37.3339
|
| 72 |
+
S 51.4216 44.2416 37.4133
|
| 73 |
+
S 51.5228 44.1674 37.4766
|
| 74 |
+
S 51.5634 44.2157 37.4881
|
| 75 |
+
S 51.6388 44.2622 37.5601
|
| 76 |
+
S 51.6548 44.1999 37.6545
|
| 77 |
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S 51.6089 44.1538 37.7517
|
| 78 |
+
S 51.6369 44.1931 37.7638
|
| 79 |
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S 51.6296 44.2949 37.6698
|
| 80 |
+
S 51.4974 44.3428 37.4949
|
| 81 |
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S 51.3973 44.3498 37.3984
|
| 82 |
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S 51.3737 44.4603 37.4628
|
| 83 |
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S 51.4055 44.5864 37.4207
|
| 84 |
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S 51.3833 44.6883 37.2949
|
| 85 |
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S 51.4102 44.7843 37.2186
|
| 86 |
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S 51.4159 44.9326 37.1365
|
| 87 |
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S 51.3656 45.2489 37.1767
|
| 88 |
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S 51.3073 45.6412 37.1549
|
| 89 |
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S 51.3230 45.9699 37.0870
|
| 90 |
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S 51.3801 46.1333 36.9599
|
| 91 |
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S 51.5080 46.2028 36.8309
|
| 92 |
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S 51.6380 46.2693 36.6386
|
| 93 |
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S 51.7176 46.2782 36.3676
|
| 94 |
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S 51.7510 46.1889 36.1978
|
| 95 |
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S 51.7991 46.1272 36.1622
|
| 96 |
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S 51.8481 46.1524 36.1932
|
| 97 |
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S 51.7546 46.1787 36.1511
|
| 98 |
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S 51.6519 46.2734 36.1115
|
| 99 |
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S 51.5491 46.2725 36.0229
|
| 100 |
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S 51.4432 46.2211 35.9728
|
| 101 |
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S 51.3548 46.1680 35.9574
|
| 102 |
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S 51.3456 46.1096 35.9199
|
| 103 |
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S 51.3831 45.9633 35.8336
|
| 104 |
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S 51.4298 45.8744 35.8544
|
| 105 |
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S 51.5114 45.7494 35.8100
|
| 106 |
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S 51.6112 45.5920 35.6747
|
| 107 |
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S 51.6920 45.5473 35.5214
|
| 108 |
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S 51.7592 45.5920 35.4634
|
| 109 |
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S 51.7883 45.6663 35.3081
|
| 110 |
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S 51.7573 45.6982 35.2339
|
| 111 |
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S 51.6774 45.6618 35.2152
|
| 112 |
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S 51.5935 45.6579 35.1489
|
| 113 |
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S 51.5066 45.6352 35.2160
|
| 114 |
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S 51.4094 45.5589 35.2723
|
| 115 |
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S 51.4092 45.4369 35.3037
|
| 116 |
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S 51.5115 45.3733 35.3138
|
| 117 |
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S 51.6001 45.3743 35.2850
|
| 118 |
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S 51.5993 45.3993 35.2252
|
| 119 |
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S 51.6146 45.4755 35.1264
|
| 120 |
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S 51.6402 45.4640 34.9682
|
| 121 |
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S 51.6464 45.5149 34.8782
|
| 122 |
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S 51.6559 45.5402 34.7734
|
| 123 |
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S 51.6694 45.5799 34.7635
|
| 124 |
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S 51.6809 45.5171 34.7531
|
| 125 |
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S 51.6682 45.3889 34.6566
|
| 126 |
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S 51.5762 45.3399 34.5995
|
| 127 |
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S 51.4003 45.3265 34.5225
|
| 128 |
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S 51.3416 45.3244 34.4023
|
| 129 |
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S 51.3775 45.4036 34.2476
|
| 130 |
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S 51.3721 45.4650 34.0542
|
| 131 |
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S 51.3195 45.5775 33.9808
|
| 132 |
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S 51.2856 45.7551 34.1047
|
| 133 |
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S 51.2671 45.8726 34.1700
|
| 134 |
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S 51.2840 45.9551 34.2027
|
| 135 |
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S 51.3482 46.1291 34.1694
|
| 136 |
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S 51.4275 46.2475 34.1272
|
| 137 |
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S 51.4899 46.3437 34.1444
|
| 138 |
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S 51.4951 46.5358 34.2589
|
| 139 |
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S 51.4838 46.7473 34.4040
|
| 140 |
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S 51.4484 46.9205 34.4507
|
| 141 |
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S 51.4554 47.0600 34.4299
|
| 142 |
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S 51.4702 47.2095 34.4648
|
| 143 |
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S 51.3862 47.3507 34.6067
|
| 144 |
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S 51.2613 47.4114 34.6489
|
| 145 |
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S 51.2700 47.4170 34.6651
|
| 146 |
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S 51.3321 47.4400 34.6579
|
| 147 |
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S 51.4276 47.4754 34.7281
|
| 148 |
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S 51.4109 47.4713 34.7684
|
| 149 |
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S 51.3357 47.5421 34.7658
|
| 150 |
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S 51.3474 47.6070 34.8005
|
| 151 |
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S 51.4084 47.7456 34.8271
|
| 152 |
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S 51.3324 47.9308 34.7671
|
| 153 |
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S 51.2626 47.9444 34.7651
|
| 154 |
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S 51.2314 47.9076 34.8838
|
| 155 |
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S 51.3199 47.8201 34.8896
|
| 156 |
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S 51.4141 47.7929 34.8019
|
| 157 |
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S 51.4307 47.7855 34.6543
|
| 158 |
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S 51.4655 47.7410 34.5022
|
| 159 |
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S 51.5208 47.6332 34.4537
|
| 160 |
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S 51.5008 47.5891 34.4324
|
| 161 |
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S 51.5734 47.5771 34.3823
|
| 162 |
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S 51.6858 47.6323 34.4136
|
| 163 |
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S 51.7425 47.6229 34.4731
|
| 164 |
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S 51.7673 47.5998 34.5531
|
| 165 |
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S 51.7073 47.6157 34.5906
|
| 166 |
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S 51.5404 47.5862 34.5683
|
| 167 |
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S 51.4001 47.5009 34.5262
|
| 168 |
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S 51.3121 47.4738 34.5199
|
| 169 |
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S 51.3044 47.5185 34.5905
|
| 170 |
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S 51.2993 47.6666 34.5833
|
| 171 |
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S 51.3708 47.7834 34.5301
|
| 172 |
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S 51.4598 47.9674 34.4384
|
| 173 |
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S 51.4447 48.2158 34.3701
|
| 174 |
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S 51.3811 48.4354 34.3019
|
| 175 |
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S 51.3431 48.6478 34.2573
|
| 176 |
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S 51.4081 48.8267 34.1602
|
| 177 |
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S 51.4197 48.9526 34.0246
|
| 178 |
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S 51.4495 49.0718 33.9231
|
| 179 |
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S 51.4372 49.1539 33.8350
|
| 180 |
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S 51.3706 49.1220 33.6618
|
| 181 |
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S 51.2642 49.0596 33.5894
|
| 182 |
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S 51.2264 49.0404 33.5611
|
| 183 |
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S 51.1767 49.0051 33.5256
|
| 184 |
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S 51.1620 49.0456 33.4691
|
| 185 |
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S 51.1470 49.1149 33.3534
|
| 186 |
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S 51.1565 49.2414 33.2508
|
| 187 |
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S 51.2764 49.2887 33.1908
|
| 188 |
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S 51.4588 49.3110 33.0203
|
| 189 |
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S 51.5669 49.3436 32.8470
|
| 190 |
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S 51.5962 49.3079 32.6664
|
| 191 |
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S 51.6095 49.2592 32.4654
|
| 192 |
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S 51.6542 49.2533 32.2502
|
| 193 |
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S 51.6399 49.2981 32.1209
|
| 194 |
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S 51.5411 49.2844 31.9877
|
| 195 |
+
S 51.3560 49.3089 31.8851
|
| 196 |
+
S 51.1897 49.3170 31.7637
|
| 197 |
+
S 51.0557 49.2160 31.7952
|
| 198 |
+
S 50.9313 49.1930 31.9289
|
| 199 |
+
S 50.7545 49.2581 31.9657
|
| 200 |
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S 50.5925 49.3328 31.9139
|
| 201 |
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S 50.4744 49.3754 31.8623
|
| 202 |
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S 50.4178 49.3633 31.7962
|
| 203 |
+
S 50.3416 49.3479 31.8179
|
| 204 |
+
S 50.2645 49.3454 31.8213
|
| 205 |
+
S 50.2021 49.4025 31.7471
|
| 206 |
+
S 50.0964 49.4105 31.6153
|
| 207 |
+
S 49.9989 49.3611 31.4989
|
| 208 |
+
S 49.9418 49.3265 31.3398
|
| 209 |
+
S 49.8875 49.2692 31.2940
|
| 210 |
+
S 49.7685 49.1831 31.2731
|
| 211 |
+
S 49.6201 49.0802 31.2992
|
| 212 |
+
S 49.3750 48.9356 31.2834
|
| 213 |
+
S 49.1127 48.9282 31.2788
|
| 214 |
+
S 49.0320 48.9403 31.2556
|
| 215 |
+
S 49.0208 49.0577 31.3510
|
| 216 |
+
S 48.9099 49.0864 31.4151
|
| 217 |
+
S 48.8078 49.1098 31.4716
|
| 218 |
+
S 48.7961 49.1653 31.4962
|
| 219 |
+
S 48.7405 49.2242 31.5796
|
| 220 |
+
S 48.6874 49.2886 31.6660
|
| 221 |
+
S 48.4646 49.3612 31.6687
|
| 222 |
+
S 48.3059 49.4129 31.6379
|
| 223 |
+
S 48.2276 49.4362 31.5829
|
| 224 |
+
S 48.1472 49.5016 31.5835
|
| 225 |
+
S 48.0544 49.5675 31.5026
|
| 226 |
+
S 48.0204 49.7260 31.3976
|
1ohr_ligand_native_785/MCpath18.xyz
ADDED
|
@@ -0,0 +1,318 @@
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| 1 |
+
316
|
| 2 |
+
316
|
| 3 |
+
S 51.7899 42.1591 38.0111
|
| 4 |
+
S 51.8013 42.1275 38.0229
|
| 5 |
+
S 51.8696 42.1352 38.1240
|
| 6 |
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S 51.9166 42.2111 38.2180
|
| 7 |
+
S 51.9017 42.2503 38.2332
|
| 8 |
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S 51.8166 42.2338 38.1936
|
| 9 |
+
S 51.7622 42.1785 38.1338
|
| 10 |
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S 51.7119 42.1157 38.0287
|
| 11 |
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S 51.6783 42.1352 37.9907
|
| 12 |
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S 51.7032 42.2096 37.9878
|
| 13 |
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S 51.7765 42.2952 37.9573
|
| 14 |
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S 51.7641 42.3375 37.9405
|
| 15 |
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S 51.7026 42.4007 37.8664
|
| 16 |
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S 51.6804 42.5376 37.7185
|
| 17 |
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S 51.7202 42.6044 37.6729
|
| 18 |
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S 51.7303 42.6542 37.6711
|
| 19 |
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S 51.7180 42.6570 37.6199
|
| 20 |
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S 51.6974 42.6183 37.6263
|
| 21 |
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S 51.6194 42.5591 37.6370
|
| 22 |
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S 51.5423 42.5465 37.6715
|
| 23 |
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S 51.5198 42.5229 37.7090
|
| 24 |
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S 51.5051 42.5051 37.6991
|
| 25 |
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S 51.4241 42.4359 37.7266
|
| 26 |
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S 51.3194 42.4118 37.7008
|
| 27 |
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S 51.3203 42.4356 37.6869
|
| 28 |
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S 51.4041 42.4871 37.6583
|
| 29 |
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S 51.4156 42.4736 37.6021
|
| 30 |
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S 51.3411 42.4468 37.5446
|
| 31 |
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S 51.3630 42.4101 37.4918
|
| 32 |
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S 51.3488 42.4434 37.5212
|
| 33 |
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S 51.3113 42.5040 37.5126
|
| 34 |
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S 51.3351 42.5634 37.4751
|
| 35 |
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S 51.3865 42.7160 37.5064
|
| 36 |
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S 51.4458 42.8237 37.5290
|
| 37 |
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S 51.4950 42.8128 37.4691
|
| 38 |
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S 51.4850 42.8283 37.4770
|
| 39 |
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S 51.4581 42.7761 37.5214
|
| 40 |
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S 51.4579 42.7250 37.5628
|
| 41 |
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S 51.4673 42.6665 37.5654
|
| 42 |
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S 51.4521 42.6710 37.5631
|
| 43 |
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S 51.5167 42.6897 37.5772
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| 44 |
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S 51.5768 42.7556 37.5752
|
| 45 |
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S 51.5527 42.8149 37.5454
|
| 46 |
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S 51.6053 42.8941 37.5010
|
| 47 |
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S 51.6320 42.8914 37.4638
|
| 48 |
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S 51.5618 42.7957 37.4861
|
| 49 |
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S 51.4651 42.7312 37.5865
|
| 50 |
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S 51.2963 42.7906 37.7091
|
| 51 |
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S 51.2236 42.8496 37.7010
|
| 52 |
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S 51.2911 42.8849 37.6280
|
| 53 |
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S 51.3682 42.8007 37.5947
|
| 54 |
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S 51.3576 42.7157 37.5638
|
| 55 |
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S 51.3613 42.6481 37.5184
|
| 56 |
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S 51.4080 42.5257 37.5036
|
| 57 |
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S 51.5473 42.4799 37.5710
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| 58 |
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S 51.6204 42.4445 37.6536
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| 59 |
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S 51.6345 42.3549 37.7170
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| 60 |
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S 51.6690 42.2465 37.7047
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| 61 |
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S 51.6546 42.1652 37.7432
|
| 62 |
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S 51.6286 42.1914 37.8081
|
| 63 |
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S 51.6806 42.2025 37.7445
|
| 64 |
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S 51.7100 42.2907 37.6967
|
| 65 |
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S 51.6088 42.3706 37.7080
|
| 66 |
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S 51.5651 42.4767 37.6401
|
| 67 |
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S 51.5173 42.4939 37.5377
|
| 68 |
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S 51.4445 42.4598 37.5101
|
| 69 |
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S 51.4095 42.5168 37.5208
|
| 70 |
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S 51.4175 42.6025 37.5493
|
| 71 |
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S 51.4664 42.6486 37.6033
|
| 72 |
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S 51.5433 42.6847 37.6072
|
| 73 |
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S 51.5894 42.7650 37.5601
|
| 74 |
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S 51.5303 42.7783 37.5583
|
| 75 |
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S 51.3613 42.7563 37.5364
|
| 76 |
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S 51.2012 42.7658 37.3700
|
| 77 |
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S 51.1373 42.7093 37.2780
|
| 78 |
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S 51.1947 42.6919 37.1775
|
| 79 |
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S 51.3280 42.7089 37.1133
|
| 80 |
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S 51.4387 42.6609 36.8872
|
| 81 |
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S 51.5388 42.6300 36.5094
|
| 82 |
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S 51.5960 42.6775 36.0278
|
| 83 |
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S 51.6732 42.7199 35.8479
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| 84 |
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S 51.7727 42.7996 35.8854
|
| 85 |
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S 51.8298 42.8780 35.9819
|
| 86 |
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S 51.7649 42.9942 36.0769
|
| 87 |
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S 51.6142 43.2755 36.2471
|
| 88 |
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S 51.4654 43.6998 36.2951
|
| 89 |
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S 51.3518 44.1934 36.2231
|
| 90 |
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S 51.3020 44.6124 36.2671
|
| 91 |
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S 51.2627 44.9754 36.4368
|
| 92 |
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S 51.3002 45.1234 36.5514
|
| 93 |
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S 51.4120 45.1197 36.6631
|
| 94 |
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S 51.5629 45.0472 36.8184
|
| 95 |
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S 51.5848 44.7998 36.8914
|
| 96 |
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S 51.5910 44.6181 36.9165
|
| 97 |
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S 51.6144 44.5441 36.8861
|
| 98 |
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S 51.6318 44.6007 36.8599
|
| 99 |
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S 51.5825 44.7468 36.8002
|
| 100 |
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S 51.5360 44.9153 36.6975
|
| 101 |
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S 51.5877 44.9775 36.6089
|
| 102 |
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S 51.6648 44.9776 36.5673
|
| 103 |
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S 51.6903 44.9605 36.5906
|
| 104 |
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S 51.6823 44.9766 36.5533
|
| 105 |
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S 51.6599 45.0313 36.5389
|
| 106 |
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S 51.5823 45.0873 36.5799
|
| 107 |
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S 51.4249 45.1347 36.5645
|
| 108 |
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S 51.2701 45.1752 36.5367
|
| 109 |
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S 51.1979 45.2800 36.5280
|
| 110 |
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S 51.2254 45.4138 36.4809
|
| 111 |
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S 51.2697 45.5490 36.4510
|
| 112 |
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S 51.3390 45.6572 36.4566
|
| 113 |
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S 51.4591 45.7732 36.4201
|
| 114 |
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S 51.5688 45.8935 36.3835
|
| 115 |
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S 51.6107 45.8954 36.3506
|
| 116 |
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S 51.6203 45.9085 36.2840
|
| 117 |
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S 51.7374 45.8275 36.1723
|
| 118 |
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S 51.8170 45.8046 36.1456
|
| 119 |
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S 51.8465 45.6932 36.0475
|
| 120 |
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S 51.8545 45.5824 35.8644
|
| 121 |
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S 51.7814 45.4859 35.6311
|
| 122 |
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S 51.6510 45.4406 35.4056
|
| 123 |
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S 51.5280 45.4073 35.1489
|
| 124 |
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S 51.4824 45.4498 34.9504
|
| 125 |
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S 51.4383 45.4949 34.8570
|
| 126 |
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S 51.4022 45.5160 34.8117
|
| 127 |
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S 51.3900 45.5995 34.8110
|
| 128 |
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S 51.3613 45.7149 34.7927
|
| 129 |
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S 51.3429 45.7863 34.7463
|
| 130 |
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S 51.3720 45.8600 34.7665
|
| 131 |
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S 51.4631 45.8778 34.8159
|
| 132 |
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S 51.5443 45.8839 34.8682
|
| 133 |
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S 51.5751 45.9348 34.9127
|
| 134 |
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S 51.5492 46.0837 34.9398
|
| 135 |
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S 51.5091 46.2025 34.8886
|
| 136 |
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S 51.4851 46.3708 34.7714
|
| 137 |
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S 51.4170 46.5579 34.6317
|
| 138 |
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S 51.2809 46.6977 34.4981
|
| 139 |
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S 51.1761 46.7682 34.2948
|
| 140 |
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S 51.1417 46.9443 34.1992
|
| 141 |
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S 51.1204 47.1671 34.2291
|
| 142 |
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S 51.1087 47.2607 34.2310
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| 143 |
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S 51.1575 47.4046 34.2557
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| 144 |
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S 51.1575 47.6093 34.3238
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| 145 |
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S 51.2009 47.7659 34.4037
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| 146 |
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S 51.3105 47.8773 34.3867
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| 147 |
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S 51.3842 47.9245 34.3358
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| 148 |
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S 51.4272 47.9633 34.3018
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| 149 |
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S 51.4029 47.9634 34.3217
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| 150 |
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S 51.4420 48.0546 34.4249
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| 151 |
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S 51.4277 48.0740 34.5111
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| 152 |
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S 51.4557 48.1072 34.5499
|
| 153 |
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S 51.4870 48.1233 34.5922
|
| 154 |
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S 51.4769 48.1221 34.6743
|
| 155 |
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S 51.5335 48.0885 34.6231
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| 156 |
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S 51.6275 48.0899 34.5324
|
| 157 |
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S 51.7571 48.1491 34.4821
|
| 158 |
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S 51.9030 48.2140 34.4715
|
| 159 |
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S 52.0361 48.3211 34.4826
|
| 160 |
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S 52.1989 48.4428 34.4892
|
| 161 |
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S 52.3860 48.5240 34.4608
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| 162 |
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S 52.5564 48.4992 34.4752
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| 163 |
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S 52.7070 48.4543 34.5141
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| 164 |
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S 52.8167 48.4110 34.5325
|
| 165 |
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S 52.9235 48.3548 34.4903
|
| 166 |
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S 52.9780 48.1807 34.5344
|
| 167 |
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S 53.0163 48.0154 34.7428
|
| 168 |
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S 53.0541 47.8847 34.8909
|
| 169 |
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S 53.1737 47.6908 34.9597
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| 170 |
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S 53.2365 47.4330 35.0286
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| 171 |
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S 53.3104 47.2474 35.1658
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| 172 |
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S 53.3279 47.0710 35.2672
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| 173 |
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S 53.2808 46.8963 35.3640
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| 174 |
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S 53.2015 46.7351 35.4324
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| 175 |
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S 53.2206 46.5000 35.4501
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| 176 |
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S 53.2992 46.3233 35.5443
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| 177 |
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S 53.2804 46.2306 35.6582
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| 178 |
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S 53.2080 46.1511 35.7014
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| 179 |
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S 53.2343 45.9893 35.7363
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| 180 |
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S 53.2413 45.8480 35.7409
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| 181 |
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S 53.2307 45.7660 35.7084
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| 182 |
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S 53.2070 45.6317 35.6733
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| 183 |
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S 53.1532 45.4702 35.6781
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| 184 |
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S 53.1946 45.3293 35.5538
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| 185 |
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S 53.3046 45.2575 35.3622
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| 186 |
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S 53.3911 45.1805 35.3376
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| 187 |
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S 53.4147 45.1184 35.4802
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| 188 |
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S 53.3839 45.0774 35.5318
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| 189 |
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S 53.4253 45.0503 35.4784
|
| 190 |
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S 53.4798 45.0407 35.4961
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| 191 |
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S 53.4989 45.1102 35.6186
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| 192 |
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S 53.5608 45.2349 35.6979
|
| 193 |
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S 53.6620 45.2922 35.6263
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| 194 |
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S 53.8012 45.3161 35.4999
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| 195 |
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S 53.8958 45.3367 35.4032
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| 196 |
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S 53.9112 45.3405 35.3859
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| 197 |
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S 53.9672 45.3230 35.3856
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| 198 |
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S 54.0046 45.2123 35.4141
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| 199 |
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S 54.1326 45.0809 35.4332
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| 200 |
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S 54.2412 44.9968 35.4504
|
| 201 |
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S 54.3585 44.9930 35.4906
|
| 202 |
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S 54.4572 44.9673 35.6121
|
| 203 |
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S 54.4895 45.0223 35.7421
|
| 204 |
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S 54.5658 45.1676 35.8556
|
| 205 |
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S 54.7101 45.2249 35.8661
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| 206 |
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S 54.7679 45.1821 35.8074
|
| 207 |
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S 54.7086 45.1744 35.6688
|
| 208 |
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S 54.6313 45.1868 35.5267
|
| 209 |
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S 54.5511 45.2335 35.4689
|
| 210 |
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S 54.6285 45.2014 35.4087
|
| 211 |
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S 54.6949 45.1748 35.3856
|
| 212 |
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S 54.7119 45.1561 35.3400
|
| 213 |
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S 54.7172 45.1452 35.3620
|
| 214 |
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S 54.6452 45.1794 35.3837
|
| 215 |
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S 54.5747 45.1707 35.4289
|
| 216 |
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S 54.5355 45.0881 35.5156
|
| 217 |
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S 54.4930 45.1105 35.6583
|
| 218 |
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S 54.3777 45.1420 35.7539
|
| 219 |
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S 54.2991 45.1868 35.7486
|
| 220 |
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S 54.2265 45.2319 35.6790
|
| 221 |
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S 54.2617 45.2586 35.6815
|
| 222 |
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S 54.3738 45.2335 35.7212
|
| 223 |
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S 54.4648 45.2501 35.7167
|
| 224 |
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S 54.4561 45.3557 35.5578
|
| 225 |
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| 227 |
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1ohr_ligand_native_785/MCpath19.xyz
ADDED
|
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|
| 1 |
+
374
|
| 2 |
+
374
|
| 3 |
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|
| 4 |
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|
| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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S 51.5014 42.3422 38.5194
|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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S 51.6415 42.3273 38.3655
|
| 19 |
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S 51.5814 42.2978 38.2546
|
| 20 |
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S 51.5490 42.3274 38.2142
|
| 21 |
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|
| 22 |
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|
| 23 |
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S 51.7040 42.5467 38.3676
|
| 24 |
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S 51.6808 42.5542 38.3622
|
| 25 |
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S 51.6348 42.5354 38.3846
|
| 26 |
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S 51.5674 42.5783 38.4750
|
| 27 |
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S 51.5489 42.5862 38.5030
|
| 28 |
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S 51.5219 42.5039 38.5800
|
| 29 |
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S 51.4803 42.4038 38.5741
|
| 30 |
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S 51.4261 42.3106 38.5767
|
| 31 |
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S 51.2988 42.2461 38.6095
|
| 32 |
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S 51.1663 42.2736 38.5793
|
| 33 |
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S 51.1439 42.3221 38.3815
|
| 34 |
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S 51.1603 42.3773 38.2448
|
| 35 |
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S 51.1924 42.4196 38.1797
|
| 36 |
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S 51.1810 42.4836 38.2400
|
| 37 |
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S 51.1980 42.4818 38.3195
|
| 38 |
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S 51.2813 42.4879 38.3847
|
| 39 |
+
S 51.4056 42.4876 38.4572
|
| 40 |
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S 51.4676 42.5096 38.3934
|
| 41 |
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S 51.4709 42.4501 38.3288
|
| 42 |
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S 51.5509 42.4479 38.3448
|
| 43 |
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S 51.6214 42.3797 38.4613
|
| 44 |
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S 51.6717 42.2813 38.5920
|
| 45 |
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S 51.6410 42.2257 38.6076
|
| 46 |
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S 51.5665 42.2974 38.5919
|
| 47 |
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S 51.5460 42.4357 38.5879
|
| 48 |
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S 51.5921 42.5892 38.6025
|
| 49 |
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S 51.6455 42.6358 38.6785
|
| 50 |
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S 51.6145 42.5867 38.6480
|
| 51 |
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S 51.4857 42.4983 38.5441
|
| 52 |
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S 51.3818 42.4121 38.4392
|
| 53 |
+
S 51.4746 42.3620 38.3772
|
| 54 |
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S 51.6358 42.3480 38.3442
|
| 55 |
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S 51.7812 42.3967 38.4037
|
| 56 |
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S 51.8166 42.4508 38.4120
|
| 57 |
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S 51.7153 42.4441 38.3316
|
| 58 |
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S 51.6265 42.5406 38.3643
|
| 59 |
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S 51.5569 42.6452 38.4690
|
| 60 |
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S 51.5028 42.5877 38.4944
|
| 61 |
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S 51.4616 42.4881 38.5233
|
| 62 |
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S 51.3802 42.5713 38.5648
|
| 63 |
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S 51.2445 42.6435 38.5782
|
| 64 |
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S 51.1968 42.6119 38.5238
|
| 65 |
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S 51.2397 42.5428 38.5337
|
| 66 |
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S 51.2548 42.5165 38.6006
|
| 67 |
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S 51.2758 42.3720 38.6258
|
| 68 |
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S 51.2614 42.2243 38.5701
|
| 69 |
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S 51.3089 42.1915 38.5492
|
| 70 |
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S 51.3769 42.1841 38.4907
|
| 71 |
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S 51.5022 42.1838 38.4628
|
| 72 |
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S 51.5383 42.2749 38.4889
|
| 73 |
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S 51.5597 42.3595 38.4211
|
| 74 |
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S 51.5265 42.4268 38.3385
|
| 75 |
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S 51.5108 42.5043 38.3669
|
| 76 |
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S 51.4856 42.5540 38.4428
|
| 77 |
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S 51.4373 42.5827 38.4888
|
| 78 |
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S 51.4282 42.6919 38.5052
|
| 79 |
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S 51.4347 42.8707 38.4675
|
| 80 |
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S 51.5059 42.9027 38.4084
|
| 81 |
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S 51.5807 42.8567 38.4345
|
| 82 |
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S 51.5569 42.7902 38.4834
|
| 83 |
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S 51.4739 42.6687 38.5532
|
| 84 |
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S 51.4048 42.5477 38.5997
|
| 85 |
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S 51.4218 42.4006 38.6859
|
| 86 |
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S 51.4284 42.2257 38.6551
|
| 87 |
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S 51.3822 42.2290 38.6430
|
| 88 |
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S 51.3871 42.3093 38.6180
|
| 89 |
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S 51.3886 42.3519 38.5360
|
| 90 |
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|
1ohr_ligand_native_785/MCpath2.xyz
ADDED
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|
| 1 |
+
533
|
| 2 |
+
533
|
| 3 |
+
S 51.9425 42.2508 38.1206
|
| 4 |
+
S 51.9215 42.2216 38.1970
|
| 5 |
+
S 51.9014 42.1146 38.2958
|
| 6 |
+
S 51.8792 41.9909 38.2837
|
| 7 |
+
S 51.8996 41.9473 38.3011
|
| 8 |
+
S 51.8823 41.9019 38.3434
|
| 9 |
+
S 51.8308 41.8659 38.3559
|
| 10 |
+
S 51.8019 41.8673 38.3060
|
| 11 |
+
S 51.8113 41.8320 38.3097
|
| 12 |
+
S 51.8445 41.7653 38.2722
|
| 13 |
+
S 51.8984 41.7003 38.1908
|
| 14 |
+
S 51.9036 41.6331 38.1762
|
| 15 |
+
S 51.8168 41.5307 38.1995
|
| 16 |
+
S 51.7800 41.5001 38.2299
|
| 17 |
+
S 51.7117 41.5331 38.2233
|
| 18 |
+
S 51.6256 41.6187 38.2711
|
| 19 |
+
S 51.5759 41.6123 38.2666
|
| 20 |
+
S 51.6309 41.6081 38.1999
|
| 21 |
+
S 51.6831 41.6970 38.2050
|
| 22 |
+
S 51.6763 41.7419 38.2987
|
| 23 |
+
S 51.5975 41.5978 38.3422
|
| 24 |
+
S 51.4897 41.5315 38.3688
|
| 25 |
+
S 51.3543 41.4949 38.4079
|
| 26 |
+
S 51.3151 41.5728 38.4615
|
| 27 |
+
S 51.3170 41.6695 38.4584
|
| 28 |
+
S 51.2758 41.6429 38.4204
|
| 29 |
+
S 51.2236 41.5932 38.4380
|
| 30 |
+
S 51.2214 41.5876 38.4854
|
| 31 |
+
S 51.2266 41.5356 38.5824
|
| 32 |
+
S 51.2855 41.4433 38.6358
|
| 33 |
+
S 51.3654 41.4237 38.6312
|
| 34 |
+
S 51.4126 41.4424 38.6382
|
| 35 |
+
S 51.4065 41.4204 38.5921
|
| 36 |
+
S 51.4095 41.3501 38.5375
|
| 37 |
+
S 51.3654 41.2873 38.5045
|
| 38 |
+
S 51.4470 41.2196 38.5218
|
| 39 |
+
S 51.5875 41.1677 38.4956
|
| 40 |
+
S 51.6854 41.1991 38.5428
|
| 41 |
+
S 51.7134 41.2927 38.5833
|
| 42 |
+
S 51.7143 41.2853 38.6329
|
| 43 |
+
S 51.7026 41.2334 38.6244
|
| 44 |
+
S 51.7091 41.2650 38.6489
|
| 45 |
+
S 51.6674 41.2673 38.6870
|
| 46 |
+
S 51.5886 41.2378 38.6277
|
| 47 |
+
S 51.4899 41.2775 38.5331
|
| 48 |
+
S 51.3849 41.3646 38.4933
|
| 49 |
+
S 51.3629 41.4645 38.5377
|
| 50 |
+
S 51.4292 41.5620 38.6083
|
| 51 |
+
S 51.3434 41.6055 38.6107
|
| 52 |
+
S 51.3077 41.6315 38.5955
|
| 53 |
+
S 51.3703 41.7278 38.5307
|
| 54 |
+
S 51.3403 41.8293 38.5253
|
| 55 |
+
S 51.2076 41.8196 38.5562
|
| 56 |
+
S 51.2087 41.8274 38.5381
|
| 57 |
+
S 51.2471 41.7223 38.4807
|
| 58 |
+
S 51.3263 41.5352 38.4140
|
| 59 |
+
S 51.4101 41.5069 38.3404
|
| 60 |
+
S 51.4325 41.6367 38.3748
|
| 61 |
+
S 51.4191 41.7689 38.4489
|
| 62 |
+
S 51.4055 41.7418 38.4456
|
| 63 |
+
S 51.4168 41.6834 38.3437
|
| 64 |
+
S 51.4702 41.6871 38.2083
|
| 65 |
+
S 51.4717 41.6696 38.2544
|
| 66 |
+
S 51.4658 41.6286 38.4149
|
| 67 |
+
S 51.4625 41.5013 38.5035
|
| 68 |
+
S 51.4179 41.3625 38.5780
|
| 69 |
+
S 51.4469 41.3186 38.5841
|
| 70 |
+
S 51.4760 41.3651 38.6178
|
| 71 |
+
S 51.4199 41.4353 38.5784
|
| 72 |
+
S 51.3741 41.5114 38.5289
|
| 73 |
+
S 51.3028 41.6309 38.5494
|
| 74 |
+
S 51.2576 41.7020 38.5196
|
| 75 |
+
S 51.2615 41.7904 38.4317
|
| 76 |
+
S 51.3224 41.7278 38.3188
|
| 77 |
+
S 51.4002 41.6764 38.3471
|
| 78 |
+
S 51.4184 41.6506 38.3708
|
| 79 |
+
S 51.5005 41.5756 38.4383
|
| 80 |
+
S 51.5872 41.5621 38.5245
|
| 81 |
+
S 51.6118 41.5247 38.6382
|
| 82 |
+
S 51.6538 41.4786 38.7426
|
| 83 |
+
S 51.6854 41.4110 38.6923
|
| 84 |
+
S 51.6089 41.3252 38.6531
|
| 85 |
+
S 51.5352 41.2238 38.6801
|
| 86 |
+
S 51.5653 41.1603 38.7065
|
| 87 |
+
S 51.6179 41.2657 38.6774
|
| 88 |
+
S 51.6103 41.2996 38.5543
|
| 89 |
+
S 51.6327 41.3197 38.4975
|
| 90 |
+
S 51.6330 41.2908 38.4211
|
| 91 |
+
S 51.5739 41.3417 38.4849
|
| 92 |
+
S 51.4712 41.4798 38.5904
|
| 93 |
+
S 51.4546 41.5516 38.5399
|
| 94 |
+
S 51.4437 41.5724 38.4745
|
| 95 |
+
S 51.3487 41.5574 38.5077
|
| 96 |
+
S 51.3583 41.6003 38.5995
|
| 97 |
+
S 51.3974 41.5902 38.5829
|
| 98 |
+
S 51.4471 41.5676 38.5051
|
| 99 |
+
S 51.4833 41.6037 38.5266
|
| 100 |
+
S 51.5783 41.6469 38.5913
|
| 101 |
+
S 51.6422 41.6671 38.6537
|
| 102 |
+
S 51.5781 41.6113 38.6477
|
| 103 |
+
S 51.4975 41.5930 38.5197
|
| 104 |
+
S 51.4344 41.6300 38.5092
|
| 105 |
+
S 51.4340 41.6031 38.5040
|
| 106 |
+
S 51.4340 41.5066 38.4332
|
| 107 |
+
S 51.4826 41.4143 38.4213
|
| 108 |
+
S 51.5331 41.3049 38.3768
|
| 109 |
+
S 51.5564 41.2479 38.4606
|
| 110 |
+
S 51.5960 41.3374 38.5185
|
| 111 |
+
S 51.5793 41.4186 38.5208
|
| 112 |
+
S 51.5155 41.4548 38.5311
|
| 113 |
+
S 51.4892 41.4435 38.4939
|
| 114 |
+
S 51.4487 41.4211 38.5125
|
| 115 |
+
S 51.4196 41.4267 38.5087
|
| 116 |
+
S 51.4161 41.3774 38.5634
|
| 117 |
+
S 51.4083 41.3804 38.6721
|
| 118 |
+
S 51.3964 41.3246 38.7403
|
| 119 |
+
S 51.4031 41.3237 38.7356
|
| 120 |
+
S 51.5019 41.3575 38.7349
|
| 121 |
+
S 51.5050 41.4141 38.8158
|
| 122 |
+
S 51.4425 41.3897 38.8864
|
| 123 |
+
S 51.3780 41.2654 38.8061
|
| 124 |
+
S 51.3577 41.1787 38.7767
|
| 125 |
+
S 51.4593 41.2193 38.8901
|
| 126 |
+
S 51.6080 41.3106 38.8645
|
| 127 |
+
S 51.6596 41.3589 38.7839
|
| 128 |
+
S 51.5936 41.3355 38.7268
|
| 129 |
+
S 51.5210 41.4072 38.6753
|
| 130 |
+
S 51.3822 41.4978 38.6765
|
| 131 |
+
S 51.3084 41.5359 38.6585
|
| 132 |
+
S 51.3186 41.5381 38.6444
|
| 133 |
+
S 51.3131 41.5146 38.6170
|
| 134 |
+
S 51.3275 41.5973 38.5219
|
| 135 |
+
S 51.3531 41.7016 38.4476
|
| 136 |
+
S 51.3376 41.7621 38.4274
|
| 137 |
+
S 51.3724 41.6803 38.3832
|
| 138 |
+
S 51.4060 41.5355 38.3511
|
| 139 |
+
S 51.4101 41.4020 38.3442
|
| 140 |
+
S 51.4323 41.3737 38.3607
|
| 141 |
+
S 51.5021 41.3803 38.4556
|
| 142 |
+
S 51.5828 41.3680 38.4701
|
| 143 |
+
S 51.6224 41.3452 38.4931
|
| 144 |
+
S 51.6409 41.3898 38.5433
|
| 145 |
+
S 51.5968 41.4209 38.5617
|
| 146 |
+
S 51.6088 41.3645 38.6106
|
| 147 |
+
S 51.6618 41.3376 38.6929
|
| 148 |
+
S 51.6150 41.3077 38.7098
|
| 149 |
+
S 51.5768 41.2382 38.6939
|
| 150 |
+
S 51.5066 41.2313 38.6970
|
| 151 |
+
S 51.4228 41.2376 38.6949
|
| 152 |
+
S 51.3552 41.3024 38.6948
|
| 153 |
+
S 51.3602 41.3336 38.7119
|
| 154 |
+
S 51.3893 41.3863 38.7318
|
| 155 |
+
S 51.3987 41.4934 38.7011
|
| 156 |
+
S 51.4151 41.5477 38.6112
|
| 157 |
+
S 51.4531 41.5205 38.4894
|
| 158 |
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S 52.0701 48.4138 32.4854
|
| 474 |
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S 52.0480 48.3546 32.5008
|
| 475 |
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S 52.0217 48.3195 32.5149
|
| 476 |
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S 52.1093 48.3018 32.5133
|
| 477 |
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S 52.2258 48.2546 32.4495
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| 478 |
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S 52.2696 48.1706 32.3816
|
| 479 |
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S 52.3028 48.1387 32.3608
|
| 480 |
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| 481 |
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S 52.3369 48.2612 32.2937
|
| 482 |
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S 52.4945 48.3203 32.1969
|
| 483 |
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S 52.6757 48.3550 32.1629
|
| 484 |
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S 52.8067 48.3463 32.1367
|
| 485 |
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S 52.8842 48.2739 32.0267
|
| 486 |
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S 52.8599 48.1787 31.9783
|
| 487 |
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S 52.8375 48.1499 31.8991
|
| 488 |
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S 52.6931 48.1244 31.8021
|
| 489 |
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S 52.4676 48.1293 31.7049
|
| 490 |
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S 52.3023 48.2053 31.6437
|
| 491 |
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S 52.2376 48.3284 31.5519
|
| 492 |
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S 52.1624 48.4732 31.5146
|
| 493 |
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S 52.0687 48.5024 31.4251
|
| 494 |
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S 52.0166 48.6017 31.2007
|
| 495 |
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S 51.9914 48.6590 30.9452
|
| 496 |
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S 51.9338 48.6554 30.7532
|
| 497 |
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S 51.8310 48.7644 30.6622
|
| 498 |
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|
| 499 |
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|
| 500 |
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| 501 |
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|
| 502 |
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S 50.9020 49.3610 30.7135
|
| 503 |
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S 50.7794 49.4655 30.7851
|
| 504 |
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S 50.6740 49.5681 30.8152
|
| 505 |
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S 50.5582 49.6465 30.8155
|
| 506 |
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S 50.4599 49.6651 30.7519
|
| 507 |
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S 50.3618 49.6696 30.7647
|
| 508 |
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S 50.2387 49.6577 30.7348
|
| 509 |
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S 50.2008 49.6844 30.7453
|
| 510 |
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S 50.1752 49.6859 30.7792
|
| 511 |
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S 50.1937 49.6932 30.7950
|
| 512 |
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S 50.1603 49.6233 30.8522
|
| 513 |
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S 50.1341 49.4311 30.9020
|
| 514 |
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S 50.0465 49.2885 30.9533
|
| 515 |
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S 50.0491 49.2218 30.9590
|
| 516 |
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S 50.0552 49.1767 30.9587
|
| 517 |
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S 50.0648 49.0673 30.9171
|
| 518 |
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S 50.0161 48.9421 30.8615
|
| 519 |
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S 50.0406 48.8848 30.8035
|
| 520 |
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S 50.1440 48.9879 30.8045
|
| 521 |
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S 50.1452 49.1121 30.7556
|
| 522 |
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S 50.1320 49.1702 30.6575
|
| 523 |
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S 50.2138 49.2364 30.5872
|
| 524 |
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S 50.2788 49.3296 30.5367
|
| 525 |
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S 50.3419 49.3933 30.4997
|
| 526 |
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S 50.4380 49.4231 30.5243
|
| 527 |
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S 50.5482 49.4332 30.4959
|
| 528 |
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S 50.6099 49.3821 30.4513
|
| 529 |
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S 50.5912 49.4107 30.4858
|
| 530 |
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S 50.6047 49.4985 30.5297
|
| 531 |
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S 50.5309 49.5491 30.5167
|
| 532 |
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S 50.3844 49.6402 30.4875
|
| 533 |
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S 50.3270 49.6871 30.4299
|
| 534 |
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S 50.2548 49.7264 30.3243
|
| 535 |
+
S 50.2166 49.7398 30.2549
|
1ohr_ligand_native_785/MCpath20.xyz
ADDED
|
@@ -0,0 +1,666 @@
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|
| 1 |
+
664
|
| 2 |
+
664
|
| 3 |
+
S 51.6980 41.9840 38.1149
|
| 4 |
+
S 51.6484 42.0626 38.1726
|
| 5 |
+
S 51.6124 42.1046 38.2239
|
| 6 |
+
S 51.5952 42.1088 38.2555
|
| 7 |
+
S 51.5762 42.1069 38.2846
|
| 8 |
+
S 51.5844 42.1123 38.3482
|
| 9 |
+
S 51.5442 42.1045 38.3943
|
| 10 |
+
S 51.5239 42.0473 38.4776
|
| 11 |
+
S 51.5055 42.0383 38.5175
|
| 12 |
+
S 51.6020 42.0648 38.5076
|
| 13 |
+
S 51.7455 42.1012 38.4603
|
| 14 |
+
S 51.7982 42.1547 38.4846
|
| 15 |
+
S 51.7403 42.1824 38.5064
|
| 16 |
+
S 51.6343 42.2409 38.4699
|
| 17 |
+
S 51.5408 42.3758 38.3996
|
| 18 |
+
S 51.4274 42.5105 38.3693
|
| 19 |
+
S 51.3642 42.5221 38.2882
|
| 20 |
+
S 51.3615 42.4328 38.1776
|
| 21 |
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1ohr_ligand_native_785/MCpath21.xyz
ADDED
|
@@ -0,0 +1,225 @@
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| 1 |
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223
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223
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S 47.2013 48.6709 32.5867
|
| 220 |
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S 47.2299 48.7585 32.5077
|
| 221 |
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|
| 222 |
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| 223 |
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|
| 224 |
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|
| 225 |
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1ohr_ligand_native_785/MCpath22.xyz
ADDED
|
@@ -0,0 +1,395 @@
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| 1 |
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393
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| 2 |
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393
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| 3 |
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| 4 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 62 |
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| 63 |
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| 64 |
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| 66 |
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| 67 |
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| 68 |
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S 51.2687 42.5562 38.4047
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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S 51.2494 42.7840 38.6423
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| 74 |
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| 75 |
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S 51.2545 42.8256 38.6469
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| 76 |
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S 51.3374 42.6870 38.6361
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| 77 |
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S 51.4452 42.6210 38.6479
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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S 51.4936 42.1333 38.5576
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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S 51.3837 42.5704 38.5128
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| 97 |
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S 51.3921 42.7319 38.4180
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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|
1ohr_ligand_native_785/MCpath23.xyz
ADDED
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| 1 |
+
415
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| 2 |
+
415
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| 3 |
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| 4 |
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| 33 |
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| 274 |
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| 275 |
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| 276 |
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| 277 |
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| 278 |
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| 283 |
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| 284 |
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| 285 |
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|
1ohr_ligand_native_785/MCpath24.xyz
ADDED
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| 1 |
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569
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|
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|
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|
| 571 |
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|
1ohr_ligand_native_785/MCpath25.xyz
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| 1 |
+
436
|
| 2 |
+
436
|
| 3 |
+
S 51.8271 42.1217 38.2141
|
| 4 |
+
S 51.7902 42.2234 38.1771
|
| 5 |
+
S 51.7846 42.3687 38.1657
|
| 6 |
+
S 51.7880 42.5389 38.2379
|
| 7 |
+
S 51.7220 42.5820 38.2323
|
| 8 |
+
S 51.6486 42.5039 38.2278
|
| 9 |
+
S 51.5993 42.3802 38.2724
|
| 10 |
+
S 51.5524 42.1857 38.3698
|
| 11 |
+
S 51.5792 42.0522 38.4406
|
| 12 |
+
S 51.5688 42.0279 38.4127
|
| 13 |
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S 51.5492 42.1441 38.3563
|
| 14 |
+
S 51.5589 42.2903 38.3614
|
| 15 |
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S 51.5773 42.3667 38.3113
|
| 16 |
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S 51.5452 42.4496 38.3191
|
| 17 |
+
S 51.4184 42.4765 38.3112
|
| 18 |
+
S 51.3325 42.4070 38.2986
|
| 19 |
+
S 51.3080 42.3069 38.2772
|
| 20 |
+
S 51.3533 42.3501 38.2139
|
| 21 |
+
S 51.3888 42.3917 38.1825
|
| 22 |
+
S 51.3873 42.3564 38.1205
|
| 23 |
+
S 51.3759 42.3459 38.1426
|
| 24 |
+
S 51.3913 42.3870 38.2002
|
| 25 |
+
S 51.4253 42.4704 38.1800
|
| 26 |
+
S 51.4665 42.5559 38.2282
|
| 27 |
+
S 51.4409 42.6261 38.2889
|
| 28 |
+
S 51.3795 42.5654 38.3293
|
| 29 |
+
S 51.3405 42.4543 38.3668
|
| 30 |
+
S 51.3378 42.3640 38.3536
|
| 31 |
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S 51.3360 42.3208 38.4000
|
| 32 |
+
S 51.4096 42.3099 38.5547
|
| 33 |
+
S 51.5159 42.3917 38.5247
|
| 34 |
+
S 51.5800 42.5217 38.4987
|
| 35 |
+
S 51.5780 42.6071 38.4383
|
| 36 |
+
S 51.5808 42.6345 38.3476
|
| 37 |
+
S 51.6153 42.6444 38.3940
|
| 38 |
+
S 51.6533 42.6039 38.4765
|
| 39 |
+
S 51.6902 42.5270 38.5890
|
| 40 |
+
S 51.6483 42.4598 38.5790
|
| 41 |
+
S 51.6161 42.3586 38.6082
|
| 42 |
+
S 51.5892 42.2791 38.6141
|
| 43 |
+
S 51.4999 42.2752 38.5600
|
| 44 |
+
S 51.4198 42.2753 38.4841
|
| 45 |
+
S 51.3698 42.3009 38.5200
|
| 46 |
+
S 51.3115 42.3532 38.5658
|
| 47 |
+
S 51.3286 42.3195 38.5819
|
| 48 |
+
S 51.3909 42.2541 38.5541
|
| 49 |
+
S 51.4369 42.2465 38.5599
|
| 50 |
+
S 51.4715 42.2707 38.5307
|
| 51 |
+
S 51.4919 42.2138 38.5092
|
| 52 |
+
S 51.4766 42.2087 38.5577
|
| 53 |
+
S 51.5002 42.1967 38.6308
|
| 54 |
+
S 51.5593 42.1431 38.6672
|
| 55 |
+
S 51.5629 42.1145 38.6663
|
| 56 |
+
S 51.5949 42.1354 38.7719
|
| 57 |
+
S 51.6142 42.1246 38.8069
|
| 58 |
+
S 51.5888 42.1326 38.8629
|
| 59 |
+
S 51.5161 42.1384 38.9207
|
| 60 |
+
S 51.4612 42.2324 38.9340
|
| 61 |
+
S 51.4708 42.3658 38.8552
|
| 62 |
+
S 51.4585 42.4707 38.7924
|
| 63 |
+
S 51.3766 42.6162 38.6830
|
| 64 |
+
S 51.3062 42.7543 38.5218
|
| 65 |
+
S 51.2317 42.8646 38.4640
|
| 66 |
+
S 51.2639 42.9265 38.4855
|
| 67 |
+
S 51.2953 42.9033 38.5116
|
| 68 |
+
S 51.3394 42.8943 38.4404
|
| 69 |
+
S 51.2817 42.9519 38.3472
|
| 70 |
+
S 51.2039 43.2152 38.2045
|
| 71 |
+
S 51.1507 43.7794 38.0596
|
| 72 |
+
S 51.1994 44.1618 37.7524
|
| 73 |
+
S 51.3206 44.3660 37.5510
|
| 74 |
+
S 51.4384 44.5200 37.4478
|
| 75 |
+
S 51.4517 44.6575 37.2910
|
| 76 |
+
S 51.4277 44.7724 37.1896
|
| 77 |
+
S 51.4122 44.8899 37.1880
|
| 78 |
+
S 51.4146 44.9501 37.1361
|
| 79 |
+
S 51.3895 44.9752 37.1756
|
| 80 |
+
S 51.3211 44.9049 37.1608
|
| 81 |
+
S 51.3274 44.9209 37.2122
|
| 82 |
+
S 51.3720 44.8628 37.2479
|
| 83 |
+
S 51.4498 44.8449 37.1896
|
| 84 |
+
S 51.5696 44.8600 37.2228
|
| 85 |
+
S 51.6598 44.8186 37.2034
|
| 86 |
+
S 51.6545 44.7996 37.2142
|
| 87 |
+
S 51.5975 44.8239 37.2696
|
| 88 |
+
S 51.5317 44.7739 37.3399
|
| 89 |
+
S 51.5140 44.6432 37.3911
|
| 90 |
+
S 51.5593 44.5155 37.3986
|
| 91 |
+
S 51.6813 44.3789 37.3522
|
| 92 |
+
S 51.7755 44.3481 37.4006
|
| 93 |
+
S 51.8695 44.3421 37.5070
|
| 94 |
+
S 51.8478 44.2804 37.5996
|
| 95 |
+
S 51.7928 44.2575 37.6754
|
| 96 |
+
S 51.7501 44.3195 37.5379
|
| 97 |
+
S 51.7428 44.3816 37.3636
|
| 98 |
+
S 51.6965 44.4228 37.2673
|
| 99 |
+
S 51.6116 44.5132 37.3231
|
| 100 |
+
S 51.5729 44.4660 37.3975
|
| 101 |
+
S 51.5184 44.4633 37.4212
|
| 102 |
+
S 51.5220 44.4239 37.4904
|
| 103 |
+
S 51.4918 44.4246 37.5696
|
| 104 |
+
S 51.4581 44.4188 37.6448
|
| 105 |
+
S 51.4988 44.4749 37.6848
|
| 106 |
+
S 51.4799 44.5502 37.6994
|
| 107 |
+
S 51.4149 44.5190 37.6596
|
| 108 |
+
S 51.3302 44.4952 37.6705
|
| 109 |
+
S 51.3417 44.4909 37.6723
|
| 110 |
+
S 51.3761 44.5012 37.6046
|
| 111 |
+
S 51.3852 44.4334 37.5065
|
| 112 |
+
S 51.3662 44.4426 37.4391
|
| 113 |
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S 51.3638 44.5519 37.3532
|
| 114 |
+
S 51.3870 44.6143 37.1905
|
| 115 |
+
S 51.4263 44.6755 37.0435
|
| 116 |
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S 51.5369 44.6882 36.6903
|
| 117 |
+
S 51.7141 44.7293 36.2961
|
| 118 |
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S 51.9011 44.7297 35.9664
|
| 119 |
+
S 52.0224 44.9398 35.8657
|
| 120 |
+
S 52.1245 45.2220 35.8480
|
| 121 |
+
S 52.2697 45.3932 35.8358
|
| 122 |
+
S 52.3903 45.4709 35.8434
|
| 123 |
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S 52.4410 45.3710 35.9076
|
| 124 |
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S 52.4617 45.2363 35.9444
|
| 125 |
+
S 52.4651 45.1795 36.0563
|
| 126 |
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S 52.4036 45.1527 36.2220
|
| 127 |
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S 52.4581 45.2272 36.3409
|
| 128 |
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S 52.6726 45.4187 36.4343
|
| 129 |
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S 52.9297 45.5874 36.5247
|
| 130 |
+
S 53.1517 45.6494 36.5359
|
| 131 |
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S 53.2776 45.6554 36.6056
|
| 132 |
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S 53.3743 45.5919 36.7383
|
| 133 |
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S 53.5244 45.5185 36.9223
|
| 134 |
+
S 53.6175 45.4447 37.1695
|
| 135 |
+
S 53.6453 45.2455 37.4099
|
| 136 |
+
S 53.6352 45.0884 37.6572
|
| 137 |
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S 53.7194 44.9977 37.8525
|
| 138 |
+
S 53.7502 44.9336 37.9785
|
| 139 |
+
S 53.6627 44.8310 38.0656
|
| 140 |
+
S 53.6149 44.6654 38.0675
|
| 141 |
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S 53.6127 44.4959 37.9912
|
| 142 |
+
S 53.6655 44.3404 37.9457
|
| 143 |
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S 53.7101 44.1880 37.8684
|
| 144 |
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S 53.7515 44.1504 37.8455
|
| 145 |
+
S 53.8485 44.1623 37.8722
|
| 146 |
+
S 53.9403 44.1917 37.8610
|
| 147 |
+
S 53.9582 44.2082 37.7136
|
| 148 |
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S 53.8599 44.1875 37.6023
|
| 149 |
+
S 53.7490 44.1839 37.6265
|
| 150 |
+
S 53.6088 44.1846 37.6883
|
| 151 |
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S 53.4759 44.1795 37.6983
|
| 152 |
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S 53.4139 44.1734 37.6456
|
| 153 |
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S 53.4043 44.1615 37.5716
|
| 154 |
+
S 53.4926 44.2923 37.4378
|
| 155 |
+
S 53.5925 44.4710 37.3836
|
| 156 |
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S 53.7620 44.5223 37.3895
|
| 157 |
+
S 53.8633 44.5631 37.3605
|
| 158 |
+
S 53.8774 44.6302 37.3857
|
| 159 |
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S 53.8907 44.6553 37.3891
|
| 160 |
+
S 53.7821 44.5391 37.3586
|
| 161 |
+
S 53.6684 44.4033 37.2951
|
| 162 |
+
S 53.5716 44.3650 37.2641
|
| 163 |
+
S 53.5508 44.3692 37.3082
|
| 164 |
+
S 53.5246 44.3653 37.4155
|
| 165 |
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S 53.5430 44.3735 37.5095
|
| 166 |
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S 53.6425 44.4635 37.5109
|
| 167 |
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S 53.7242 44.5455 37.4644
|
| 168 |
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S 53.7737 44.5475 37.4146
|
| 169 |
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S 53.7837 44.5487 37.3918
|
| 170 |
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S 53.7592 44.5491 37.4054
|
| 171 |
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S 53.7369 44.5419 37.3921
|
| 172 |
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S 53.7006 44.5599 37.3536
|
| 173 |
+
S 53.7191 44.5230 37.3462
|
| 174 |
+
S 53.7288 44.4629 37.3150
|
| 175 |
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S 53.7672 44.4147 37.2760
|
| 176 |
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S 53.8485 44.4223 37.3233
|
| 177 |
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S 53.9221 44.4035 37.4097
|
| 178 |
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S 53.8832 44.4188 37.4855
|
| 179 |
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S 53.7754 44.4379 37.6190
|
| 180 |
+
S 53.5721 44.4427 37.7451
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|
1ohr_ligand_native_785/MCpath26.xyz
ADDED
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| 1 |
+
261
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| 2 |
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261
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| 3 |
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| 31 |
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| 32 |
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| 33 |
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| 42 |
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| 44 |
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| 45 |
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| 46 |
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| 48 |
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| 49 |
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| 50 |
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| 53 |
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| 60 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 216 |
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| 218 |
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| 220 |
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| 221 |
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|
| 222 |
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| 223 |
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|
| 224 |
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|
| 225 |
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| 226 |
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|
| 227 |
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| 228 |
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| 230 |
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| 231 |
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| 232 |
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| 233 |
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| 234 |
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| 235 |
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| 236 |
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| 240 |
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|
| 241 |
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| 242 |
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|
| 243 |
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|
| 244 |
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|
| 245 |
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S 49.5207 47.7739 31.4545
|
| 246 |
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|
| 247 |
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|
| 248 |
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| 249 |
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| 250 |
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| 251 |
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| 252 |
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| 253 |
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S 49.3008 47.7561 31.4580
|
| 254 |
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S 49.2797 47.7347 31.4215
|
| 255 |
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S 49.2649 47.7333 31.3491
|
| 256 |
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|
| 257 |
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|
| 258 |
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|
| 259 |
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|
| 260 |
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S 49.1993 48.2845 31.3822
|
| 261 |
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S 49.0827 48.4016 31.3709
|
| 262 |
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|
| 263 |
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|
1ohr_ligand_native_785/MCpath27.xyz
ADDED
|
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|
| 1 |
+
886
|
| 2 |
+
886
|
| 3 |
+
S 51.5337 42.0957 38.1909
|
| 4 |
+
S 51.6002 41.9953 38.2595
|
| 5 |
+
S 51.6745 41.9249 38.2769
|
| 6 |
+
S 51.7073 41.8520 38.2523
|
| 7 |
+
S 51.6349 41.8011 38.3138
|
| 8 |
+
S 51.4446 41.8381 38.4003
|
| 9 |
+
S 51.3055 41.8322 38.4531
|
| 10 |
+
S 51.1920 41.8035 38.4277
|
| 11 |
+
S 51.1875 41.7886 38.3476
|
| 12 |
+
S 51.3036 41.8356 38.2218
|
| 13 |
+
S 51.3573 41.9088 38.1869
|
| 14 |
+
S 51.3157 41.9036 38.1389
|
| 15 |
+
S 51.3192 41.8512 38.1186
|
| 16 |
+
S 51.3847 41.7580 38.2045
|
| 17 |
+
S 51.4613 41.6709 38.2756
|
| 18 |
+
S 51.5651 41.6158 38.3448
|
| 19 |
+
S 51.5582 41.6040 38.3897
|
| 20 |
+
S 51.5710 41.6756 38.3976
|
| 21 |
+
S 51.5973 41.7433 38.3602
|
| 22 |
+
S 51.5344 41.7057 38.3795
|
| 23 |
+
S 51.5789 41.6476 38.4028
|
| 24 |
+
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| 888 |
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|
1ohr_ligand_native_785/MCpath28.xyz
ADDED
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| 1 |
+
312
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| 2 |
+
312
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| 3 |
+
S 51.7815 42.3321 38.0076
|
| 4 |
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S 51.7953 42.3319 38.0710
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| 5 |
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S 51.8618 42.3642 38.1253
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| 6 |
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S 51.9295 42.3487 38.1892
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S 51.9020 42.2822 38.2661
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| 8 |
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S 51.8239 42.3354 38.3320
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| 13 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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S 51.6280 42.2441 38.6046
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| 24 |
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| 26 |
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| 27 |
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S 51.5829 42.4182 38.6052
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 37 |
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S 51.2894 42.6612 38.5595
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| 38 |
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| 39 |
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S 51.3813 42.6567 38.4588
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 53 |
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S 51.4310 42.4231 38.2860
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| 67 |
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| 71 |
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S 51.4328 42.5759 38.4667
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S 51.4015 42.6821 38.3895
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| 110 |
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S 51.5152 45.3520 37.6694
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| 276 |
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S 51.2994 50.1805 33.2750
|
| 277 |
+
S 51.3086 50.1513 33.2294
|
| 278 |
+
S 51.2486 50.1680 33.2608
|
| 279 |
+
S 51.2005 50.1831 33.3419
|
| 280 |
+
S 51.1083 50.2331 33.3730
|
| 281 |
+
S 51.0404 50.3024 33.4144
|
| 282 |
+
S 51.0909 50.3632 33.3569
|
| 283 |
+
S 51.2049 50.4634 33.2949
|
| 284 |
+
S 51.2794 50.5768 33.2164
|
| 285 |
+
S 51.3972 50.7467 33.2148
|
| 286 |
+
S 51.5007 50.8255 33.2422
|
| 287 |
+
S 51.5322 50.7817 33.2745
|
| 288 |
+
S 51.4989 50.7672 33.2601
|
| 289 |
+
S 51.4465 50.7651 33.1920
|
| 290 |
+
S 51.4772 50.7795 33.0230
|
| 291 |
+
S 51.5352 50.7655 32.7539
|
| 292 |
+
S 51.6202 50.7532 32.3177
|
| 293 |
+
S 51.6359 50.7754 31.8708
|
| 294 |
+
S 51.5183 50.7805 31.5084
|
| 295 |
+
S 51.4436 50.7937 31.2094
|
| 296 |
+
S 51.3735 50.7446 31.1445
|
| 297 |
+
S 51.3405 50.5849 31.2622
|
| 298 |
+
S 51.3384 50.3916 31.3336
|
| 299 |
+
S 51.3242 50.3103 31.3740
|
| 300 |
+
S 51.3150 50.2721 31.3631
|
| 301 |
+
S 51.2909 50.2597 31.2750
|
| 302 |
+
S 51.3151 50.1873 31.1787
|
| 303 |
+
S 51.3131 50.1566 31.2453
|
| 304 |
+
S 51.3352 50.1788 31.2746
|
| 305 |
+
S 51.3853 50.1871 31.2806
|
| 306 |
+
S 51.3508 50.2505 31.2981
|
| 307 |
+
S 51.4006 50.2786 31.2056
|
| 308 |
+
S 51.5017 50.3274 31.1660
|
| 309 |
+
S 51.5881 50.4146 31.2665
|
| 310 |
+
S 51.6480 50.4718 31.3339
|
| 311 |
+
S 51.5996 50.5226 31.3968
|
| 312 |
+
S 51.5565 50.5939 31.3741
|
| 313 |
+
S 51.6337 50.6829 31.3599
|
| 314 |
+
S 51.7794 50.7859 31.3856
|
1ohr_ligand_native_785/MCpath29.xyz
ADDED
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@@ -0,0 +1,805 @@
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| 1 |
+
803
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803
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|
1ohr_ligand_native_785/MCpath3.xyz
ADDED
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| 1 |
+
395
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| 2 |
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395
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| 3 |
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| 4 |
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1ohr_ligand_native_785/MCpath30.xyz
ADDED
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@@ -0,0 +1,188 @@
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| 1 |
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186
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186
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| 159 |
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S 51.1628 47.3967 31.9921
|
| 160 |
+
S 51.2331 47.3560 31.9598
|
| 161 |
+
S 51.3392 47.4022 31.9450
|
| 162 |
+
S 51.4160 47.4900 31.9198
|
| 163 |
+
S 51.4508 47.5526 31.8298
|
| 164 |
+
S 51.4680 47.5804 31.8340
|
| 165 |
+
S 51.4802 47.6284 31.7979
|
| 166 |
+
S 51.4982 47.6320 31.7544
|
| 167 |
+
S 51.5034 47.6837 31.6791
|
| 168 |
+
S 51.5447 47.7098 31.6455
|
| 169 |
+
S 51.4626 47.7516 31.5016
|
| 170 |
+
S 51.4463 47.7511 31.3643
|
| 171 |
+
S 51.4542 47.8313 31.2253
|
| 172 |
+
S 51.4498 48.0021 31.0440
|
| 173 |
+
S 51.4626 48.2188 30.8821
|
| 174 |
+
S 51.5011 48.4480 30.6868
|
| 175 |
+
S 51.5451 48.5741 30.4544
|
| 176 |
+
S 51.4987 48.6472 30.2730
|
| 177 |
+
S 51.3948 48.6195 30.1696
|
| 178 |
+
S 51.3106 48.5717 30.1369
|
| 179 |
+
S 51.2857 48.4548 30.1664
|
| 180 |
+
S 51.3593 48.3151 30.2413
|
| 181 |
+
S 51.3963 48.2017 30.3421
|
| 182 |
+
S 51.3112 48.1329 30.3683
|
| 183 |
+
S 51.2267 48.1744 30.3398
|
| 184 |
+
S 51.2255 48.3336 30.2499
|
| 185 |
+
S 51.1903 48.4411 30.3031
|
| 186 |
+
S 51.1582 48.5747 30.3316
|
| 187 |
+
S 51.1998 48.6825 30.3287
|
| 188 |
+
S 51.1823 48.8380 30.2760
|
1ohr_ligand_native_785/MCpath31.xyz
ADDED
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| 1 |
+
1074
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| 2 |
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1074
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| 3 |
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S 51.8484 42.2519 38.0858
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| 4 |
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S 51.8311 42.2725 38.0492
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| 5 |
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S 51.8204 42.3567 38.0758
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S 51.8084 42.3800 38.1634
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| 7 |
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S 51.7404 42.4110 38.1413
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| 8 |
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| 9 |
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S 51.6077 42.4086 38.1303
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| 10 |
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| 11 |
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S 51.6451 42.3225 38.2930
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| 12 |
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| 13 |
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| 17 |
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| 18 |
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| 19 |
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S 51.7629 42.4181 38.2105
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| 20 |
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S 51.7406 42.4560 38.1352
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| 21 |
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| 22 |
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| 23 |
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S 51.6247 42.4337 38.2105
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| 24 |
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S 51.5681 42.3808 38.2243
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| 25 |
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S 51.6212 42.3668 38.3025
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| 26 |
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S 51.6237 42.3375 38.3539
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| 27 |
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S 51.5858 42.3150 38.4222
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| 28 |
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S 51.5746 42.3609 38.5310
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| 29 |
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S 51.6508 42.3302 38.6061
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| 30 |
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S 51.7474 42.2701 38.6406
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| 31 |
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S 51.7774 42.2617 38.6186
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| 32 |
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S 51.8016 42.3542 38.5526
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| 33 |
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S 51.7353 42.4807 38.4717
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| 34 |
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S 51.5790 42.5513 38.4214
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| 35 |
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S 51.4902 42.5299 38.4684
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| 36 |
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S 51.3602 42.4876 38.5048
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| 37 |
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S 51.3393 42.4230 38.4773
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| 38 |
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S 51.4360 42.4203 38.4418
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| 39 |
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S 51.4468 42.4769 38.4114
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| 40 |
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S 51.3886 42.5601 38.3914
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| 41 |
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S 51.3172 42.5773 38.3457
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| 42 |
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S 51.2278 42.6200 38.3474
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| 43 |
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S 51.2137 42.6553 38.3617
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| 44 |
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S 51.2462 42.6466 38.4164
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| 45 |
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S 51.2514 42.5555 38.4960
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| 46 |
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S 51.3105 42.4249 38.4955
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| 47 |
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S 51.3211 42.3705 38.5078
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| 48 |
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S 51.3699 42.3527 38.6345
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| 49 |
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S 51.4339 42.3081 38.6595
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| 50 |
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S 51.4658 42.2175 38.6032
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| 51 |
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S 51.6069 42.2173 38.5977
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| 52 |
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S 51.7299 42.2383 38.6015
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| 53 |
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S 51.7774 42.3288 38.5377
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| 54 |
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S 51.7052 42.4221 38.4370
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| 55 |
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S 51.6597 42.5272 38.3927
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| 56 |
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| 57 |
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| 58 |
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S 51.5028 42.6970 38.2559
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| 60 |
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S 51.5367 42.8185 38.2588
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| 61 |
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S 51.4820 42.8143 38.2463
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| 62 |
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S 51.3899 42.7849 38.3019
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| 63 |
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S 51.3530 42.7790 38.3248
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| 64 |
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S 51.3922 42.6016 38.3641
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| 65 |
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S 51.4029 42.4513 38.4310
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| 66 |
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S 51.4376 42.4304 38.4885
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| 67 |
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S 51.5212 42.4462 38.5209
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| 68 |
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S 51.5765 42.4821 38.4969
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| 69 |
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S 51.5833 42.4941 38.4145
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| 70 |
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S 51.5995 42.4729 38.3043
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| 71 |
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S 51.5530 42.4876 38.2751
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| 72 |
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S 51.5297 42.5312 38.3142
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| 73 |
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S 51.4792 42.5022 38.3300
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| 74 |
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S 51.4480 42.4000 38.3125
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| 75 |
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S 51.4832 42.3476 38.3654
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| 76 |
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S 51.5478 42.3271 38.4587
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| 77 |
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S 51.6041 42.3236 38.5583
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| 78 |
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S 51.7028 42.3270 38.6138
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| 79 |
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S 51.7118 42.3408 38.6830
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| 80 |
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S 51.6067 42.3692 38.6846
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| 81 |
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S 51.4615 42.4133 38.6505
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| 82 |
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S 51.4514 42.4430 38.6392
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| 83 |
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S 51.4896 42.4866 38.5807
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| 84 |
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S 51.4577 42.4815 38.4472
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| 85 |
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S 51.4363 42.4103 38.3560
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| 86 |
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S 51.3571 42.3898 38.4244
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| 87 |
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S 51.2702 42.4042 38.5903
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| 88 |
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S 51.2164 42.4399 38.6659
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| 89 |
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S 51.2074 42.4451 38.6319
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| 90 |
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S 51.3356 42.4632 38.6132
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| 91 |
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S 51.4878 42.4366 38.5442
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| 92 |
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S 51.5173 42.4009 38.5550
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| 93 |
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S 51.4910 42.3668 38.5668
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| 94 |
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S 51.4368 42.3742 38.5816
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| 95 |
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S 51.3755 42.4115 38.6447
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| 96 |
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S 51.3236 42.3549 38.7194
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| 97 |
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S 51.2783 42.3443 38.7316
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| 98 |
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S 51.1702 42.4130 38.7970
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| 99 |
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S 51.0550 42.5018 38.7957
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| 100 |
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S 51.0841 42.5765 38.7457
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| 101 |
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S 51.1760 42.5853 38.7082
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| 102 |
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S 51.2457 42.4991 38.7197
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| 103 |
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S 51.3414 42.4912 38.6499
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| 104 |
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S 51.4334 42.5160 38.5850
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| 105 |
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S 51.3719 42.4455 38.5361
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| 106 |
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S 51.2522 42.3822 38.5585
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| 107 |
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S 51.2451 42.4181 38.6285
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| 108 |
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S 51.2455 42.4792 38.6868
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| 109 |
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S 51.2936 42.5834 38.8325
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| 110 |
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S 51.3649 42.6251 38.8797
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| 111 |
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S 51.4310 42.6196 38.8262
|
| 112 |
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S 51.4609 42.5991 38.6724
|
| 113 |
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S 51.5938 42.6137 38.6125
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| 114 |
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S 51.6618 42.5471 38.6168
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| 115 |
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S 51.5567 42.5348 38.6189
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| 116 |
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S 51.4672 42.6078 38.5418
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| 117 |
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S 51.4292 42.6880 38.4645
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| 118 |
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S 51.3073 42.6451 38.3425
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| 119 |
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S 51.2124 42.5876 38.2357
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| 120 |
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S 51.2097 42.6573 38.2347
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| 121 |
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S 51.2350 42.7545 38.2615
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| 122 |
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S 51.3187 42.7895 38.3565
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| 123 |
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S 51.4387 42.8160 38.3636
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| 124 |
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S 51.5358 42.7852 38.3707
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| 125 |
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S 51.5773 42.7252 38.4795
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| 126 |
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S 51.5418 42.7277 38.4000
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| 127 |
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S 51.5154 42.6463 38.3448
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| 128 |
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S 51.5070 42.5523 38.3103
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| 129 |
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S 51.5323 42.5133 38.3659
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| 130 |
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S 51.5007 42.4872 38.4235
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| 131 |
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S 51.4959 42.5137 38.4853
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| 132 |
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S 51.5546 42.6013 38.5340
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| 133 |
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S 51.5379 42.5637 38.5844
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| 134 |
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S 51.5031 42.4918 38.5926
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| 135 |
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S 51.4849 42.4921 38.6172
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| 136 |
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S 51.4253 42.5164 38.6028
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| 137 |
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S 51.3931 42.5051 38.5584
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| 138 |
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S 51.4156 42.5405 38.5349
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| 139 |
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S 51.4358 42.4836 38.4132
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| 140 |
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S 51.4672 42.4073 38.3776
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| 141 |
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S 51.5342 42.3564 38.2848
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S 51.5136 42.3968 38.1874
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| 143 |
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S 51.5175 42.4853 38.2466
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| 144 |
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S 51.5139 42.4725 38.3844
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S 51.5294 42.4534 38.5659
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S 51.5602 42.4308 38.6084
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S 51.6454 42.3749 38.5963
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S 51.6712 42.3685 38.5805
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| 149 |
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S 51.5594 42.3135 38.6288
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S 51.3723 42.2409 38.6522
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| 151 |
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S 51.2698 42.1174 38.6471
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S 51.2259 42.0512 38.6386
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S 51.2010 42.0198 38.5846
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| 154 |
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S 51.2579 42.1561 38.5742
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S 51.2631 42.2942 38.5756
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| 157 |
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S 51.2604 42.3984 38.5381
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| 158 |
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S 51.3414 42.4440 38.5416
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| 159 |
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S 51.4498 42.4790 38.4640
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| 160 |
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S 51.4474 42.4505 38.4320
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| 161 |
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S 51.4536 42.4003 38.5167
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| 162 |
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S 51.3968 42.4216 38.5375
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| 163 |
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S 51.4184 42.4211 38.4253
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| 164 |
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S 51.5391 42.4456 38.4372
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S 51.5542 42.4475 38.4538
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| 166 |
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S 51.5439 42.4848 38.5275
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S 51.5355 42.5781 38.5809
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| 168 |
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S 51.5348 42.6280 38.5819
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| 169 |
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S 51.5455 42.6012 38.5734
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| 170 |
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S 51.6853 42.5826 38.5774
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| 171 |
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S 51.6672 42.6143 38.5383
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| 172 |
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S 51.6257 42.5672 38.4991
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| 173 |
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S 51.6920 42.4459 38.4605
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| 174 |
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S 51.7119 42.4110 38.4855
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| 175 |
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S 51.6638 42.3981 38.6340
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| 176 |
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S 51.6073 42.3327 38.6903
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S 51.5949 42.3559 38.7695
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| 178 |
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S 51.5525 42.3838 38.7908
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| 179 |
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S 51.5569 42.4000 38.6824
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| 180 |
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S 51.5889 42.4225 38.6136
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| 181 |
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S 51.6139 42.4440 38.5726
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| 182 |
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S 51.5556 42.5309 38.5837
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| 183 |
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S 51.4255 42.6312 38.5624
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| 184 |
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S 51.3376 42.5960 38.5295
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| 185 |
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S 51.2763 42.5624 38.5392
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| 186 |
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S 51.2460 42.5081 38.5532
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| 187 |
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S 51.3012 42.4809 38.5581
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| 188 |
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S 51.3449 42.4892 38.6000
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| 189 |
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S 51.3520 42.4907 38.5444
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| 190 |
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S 51.3731 42.5217 38.4996
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| 191 |
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S 51.4280 42.5447 38.4699
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| 192 |
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S 51.5395 42.5789 38.4400
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| 193 |
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S 51.5979 42.5408 38.4231
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| 194 |
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S 51.6776 42.5167 38.3583
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| 195 |
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S 51.8110 42.5483 38.2749
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| 196 |
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S 51.7742 42.6339 38.1884
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| 197 |
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S 51.6818 42.7391 38.1152
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| 198 |
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S 51.6320 42.7632 38.1932
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| 199 |
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S 51.5424 42.7924 38.3596
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| 200 |
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S 51.3892 42.7746 38.4439
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| 201 |
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S 51.2760 42.7497 38.4463
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| 202 |
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S 51.2787 42.8059 38.5228
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| 203 |
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S 51.3203 42.8724 38.5544
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| 204 |
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S 51.4165 42.8278 38.4843
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| 205 |
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S 51.5187 42.7637 38.4164
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| 206 |
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S 51.5582 42.6741 38.3952
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| 207 |
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S 51.6544 42.6840 38.5252
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| 208 |
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S 51.7336 42.6237 38.6341
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| 209 |
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S 51.7553 42.4500 38.6518
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| 210 |
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S 51.7013 42.2495 38.5516
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| 211 |
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S 51.5448 42.1593 38.4112
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| 212 |
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S 51.4263 42.1665 38.4470
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| 213 |
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S 51.4759 42.1954 38.5079
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| 214 |
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S 51.5621 42.2498 38.4936
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| 215 |
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S 51.6123 42.2742 38.5122
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| 216 |
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S 51.5345 42.3071 38.4407
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| 217 |
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S 51.4582 42.2940 38.3234
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| 218 |
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S 51.3544 42.2751 38.3254
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| 219 |
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S 51.3051 42.3327 38.4537
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| 220 |
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S 51.3672 42.4120 38.5834
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| 221 |
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S 51.4647 42.3184 38.6138
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| 222 |
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S 51.4582 42.2078 38.6386
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| 223 |
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S 51.4120 42.1573 38.7792
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| 224 |
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S 51.4749 42.1659 38.8805
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| 225 |
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S 51.5572 42.1594 38.8453
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| 226 |
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S 51.5771 42.0641 38.7109
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|
1ohr_ligand_native_785/MCpath32.xyz
ADDED
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|
| 1 |
+
1061
|
| 2 |
+
1061
|
| 3 |
+
S 51.9044 42.0630 38.1908
|
| 4 |
+
S 51.8968 42.0131 38.1566
|
| 5 |
+
S 51.8714 41.9748 38.1512
|
| 6 |
+
S 51.8973 41.9933 38.2249
|
| 7 |
+
S 51.8838 41.9881 38.3247
|
| 8 |
+
S 51.8328 41.9146 38.2994
|
| 9 |
+
S 51.7162 41.8082 38.2714
|
| 10 |
+
S 51.6510 41.7264 38.3245
|
| 11 |
+
S 51.5743 41.7902 38.3680
|
| 12 |
+
S 51.5884 41.8760 38.4481
|
| 13 |
+
S 51.6702 41.8470 38.4753
|
| 14 |
+
S 51.7547 41.7617 38.4528
|
| 15 |
+
S 51.7827 41.7206 38.4518
|
| 16 |
+
S 51.7602 41.6783 38.4255
|
| 17 |
+
S 51.6276 41.6180 38.3998
|
| 18 |
+
S 51.4294 41.5777 38.3861
|
| 19 |
+
S 51.2952 41.5975 38.4531
|
| 20 |
+
S 51.2592 41.6491 38.3754
|
| 21 |
+
S 51.3773 41.6861 38.2810
|
| 22 |
+
S 51.4444 41.7224 38.2321
|
| 23 |
+
S 51.5130 41.7800 38.3295
|
| 24 |
+
S 51.5447 41.7553 38.3980
|
| 25 |
+
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| 957 |
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| 1040 |
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|
| 1042 |
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| 1043 |
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|
| 1044 |
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|
| 1045 |
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|
| 1046 |
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|
| 1047 |
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|
| 1049 |
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|
| 1050 |
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|
| 1051 |
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|
| 1052 |
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|
| 1053 |
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|
| 1054 |
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|
| 1055 |
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|
| 1056 |
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| 1057 |
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|
| 1059 |
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| 1060 |
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|
| 1061 |
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|
| 1062 |
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| 1063 |
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|
1ohr_ligand_native_785/MCpath33.xyz
ADDED
|
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|
| 1 |
+
547
|
| 2 |
+
547
|
| 3 |
+
S 51.7408 42.2065 38.0744
|
| 4 |
+
S 51.8456 42.2022 38.0413
|
| 5 |
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S 51.8927 42.2230 38.0592
|
| 6 |
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S 51.8359 42.3097 38.0534
|
| 7 |
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S 51.7396 42.3912 38.0112
|
| 8 |
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S 51.6711 42.4129 37.9944
|
| 9 |
+
S 51.5943 42.4299 37.9100
|
| 10 |
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S 51.5143 42.4673 37.7717
|
| 11 |
+
S 51.3669 42.5128 37.6512
|
| 12 |
+
S 51.2673 42.4979 37.5525
|
| 13 |
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|
1ohr_ligand_native_785/MCpath34.xyz
ADDED
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| 1 |
+
253
|
| 2 |
+
253
|
| 3 |
+
S 51.6834 42.2348 38.1304
|
| 4 |
+
S 51.6419 42.2124 38.1257
|
| 5 |
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| 29 |
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| 236 |
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| 237 |
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| 245 |
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| 246 |
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| 247 |
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| 248 |
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| 249 |
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| 255 |
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|
1ohr_ligand_native_785/MCpath35.xyz
ADDED
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| 1 |
+
422
|
| 2 |
+
422
|
| 3 |
+
S 51.7708 41.9084 38.3193
|
| 4 |
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S 51.7952 41.9553 38.3315
|
| 5 |
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S 51.8323 42.0048 38.3280
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| 6 |
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S 51.8806 42.1324 38.3667
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| 7 |
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S 51.8764 42.2509 38.3578
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| 8 |
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S 51.7928 42.3888 38.2946
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| 9 |
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S 51.8028 42.3965 38.1744
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| 10 |
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S 51.7506 42.3754 38.1215
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| 11 |
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S 51.6804 42.3549 38.1115
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| 12 |
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S 51.6030 42.2815 38.0694
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| 13 |
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S 51.5507 42.2757 38.0378
|
| 14 |
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S 51.5726 42.2876 37.9425
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| 15 |
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| 16 |
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S 51.5231 42.4888 37.6771
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| 17 |
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S 51.4113 42.6098 37.5864
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| 18 |
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S 51.3462 42.6621 37.5448
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| 19 |
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S 51.3945 42.6443 37.5486
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| 20 |
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S 51.4597 42.6184 37.4722
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| 21 |
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S 51.5224 42.6247 37.4424
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| 22 |
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S 51.5837 42.6527 37.3726
|
| 23 |
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S 51.5767 42.7437 37.3954
|
| 24 |
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S 51.5572 42.8287 37.4474
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| 25 |
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S 51.4815 42.8664 37.5148
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| 26 |
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S 51.4066 42.8248 37.4989
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| 27 |
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S 51.4081 42.7444 37.4425
|
| 28 |
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S 51.4174 42.6951 37.4675
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| 29 |
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S 51.4256 42.6065 37.4011
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| 30 |
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S 51.3887 42.5626 37.2895
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| 31 |
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S 51.3190 42.5451 37.2285
|
| 32 |
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S 51.3252 42.6184 37.1636
|
| 33 |
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S 51.2693 42.7030 37.2095
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| 34 |
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S 51.2466 42.7132 37.3166
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| 35 |
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S 51.3203 42.6657 37.3442
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| 36 |
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S 51.3863 42.5924 37.3214
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| 37 |
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S 51.4128 42.5054 37.3659
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| 38 |
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S 51.3402 42.4433 37.5014
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| 39 |
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S 51.3112 42.4122 37.6288
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| 40 |
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S 51.2982 42.4224 37.7149
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| 41 |
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S 51.4014 42.4582 37.8470
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| 42 |
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S 51.4829 42.3936 37.8388
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| 43 |
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S 51.4785 42.3312 37.8482
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| 44 |
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S 51.4050 42.3331 37.9022
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| 45 |
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S 51.3820 42.3746 37.8900
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| 46 |
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S 51.4279 42.4044 37.9233
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| 47 |
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S 51.4401 42.4442 37.9943
|
| 48 |
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S 51.4312 42.5114 38.1184
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| 49 |
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S 51.4311 42.6466 38.3325
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| 50 |
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S 51.4030 42.7469 38.5726
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| 51 |
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S 51.4070 42.7933 38.7946
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| 52 |
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S 51.3830 42.6966 38.9590
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| 53 |
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S 51.4229 42.6268 39.1199
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| 54 |
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S 51.5898 42.5637 39.2068
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| 55 |
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S 51.6245 42.4443 39.3427
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| 56 |
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S 51.6057 42.2714 39.4541
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| 57 |
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S 51.5469 42.0200 39.3641
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| 58 |
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S 51.4795 41.8009 39.2124
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| 59 |
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S 51.4858 41.5117 39.1376
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| 60 |
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S 51.4677 41.2068 39.1071
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| 61 |
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S 51.4669 40.7638 39.1599
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| 62 |
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S 51.3818 40.4168 39.2183
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| 63 |
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S 51.2988 40.2104 39.2793
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| 64 |
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S 51.3782 40.2071 39.3973
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| 65 |
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S 51.4825 40.2433 39.4128
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| 66 |
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S 51.4854 40.2322 39.4130
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| 67 |
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S 51.4208 40.2465 39.3353
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| 68 |
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S 51.3645 40.2598 39.3199
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| 69 |
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S 51.3432 40.3020 39.3798
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| 70 |
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S 51.4473 40.4004 39.4647
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| 71 |
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S 51.4873 40.4313 39.4899
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| 72 |
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S 51.4463 40.5100 39.5132
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| 73 |
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S 51.3880 40.5760 39.5578
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| 74 |
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S 51.3619 40.5922 39.6048
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| 75 |
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S 51.3623 40.5322 39.5992
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| 76 |
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S 51.4481 40.5097 39.6078
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| 77 |
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S 51.5269 40.5351 39.6811
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| 78 |
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S 51.5414 40.5613 39.7013
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| 79 |
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S 51.4341 40.6242 39.6997
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| 80 |
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S 51.3460 40.6216 39.6703
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| 81 |
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S 51.2388 40.6710 39.7014
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| 82 |
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S 51.2155 40.6273 39.6448
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| 83 |
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S 51.2565 40.6077 39.5690
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| 84 |
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S 51.3261 40.5919 39.4863
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| 85 |
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S 51.4250 40.5420 39.4675
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| 86 |
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S 51.4914 40.4772 39.5309
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| 87 |
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S 51.5348 40.3713 39.6162
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| 88 |
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S 51.6222 40.2650 39.6377
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| 89 |
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S 51.6725 40.2620 39.6491
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| 90 |
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S 51.6760 40.3159 39.6326
|
| 91 |
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S 51.6313 40.2963 39.4718
|
| 92 |
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S 51.6282 40.3296 39.3804
|
| 93 |
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S 51.6096 40.3842 39.3757
|
| 94 |
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S 51.5169 40.4082 39.3051
|
| 95 |
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S 51.4980 40.5281 39.3624
|
| 96 |
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S 51.5093 40.6029 39.4014
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| 97 |
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S 51.4615 40.6273 39.4561
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| 98 |
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S 51.3844 40.6494 39.5255
|
| 99 |
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S 51.3112 40.6073 39.4978
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| 100 |
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S 51.3149 40.5669 39.4705
|
| 101 |
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S 51.4184 40.5820 39.3661
|
| 102 |
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S 51.4993 40.5858 39.3528
|
| 103 |
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S 51.5232 40.5681 39.4231
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| 104 |
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S 51.5127 40.5489 39.4752
|
| 105 |
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S 51.4835 40.5037 39.4933
|
| 106 |
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S 51.3831 40.4494 39.5458
|
| 107 |
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S 51.2910 40.4787 39.5771
|
| 108 |
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S 51.2346 40.4748 39.6106
|
| 109 |
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S 51.2145 40.3555 39.6493
|
| 110 |
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S 51.1982 40.2531 39.6505
|
| 111 |
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S 51.2056 40.2792 39.6252
|
| 112 |
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S 51.2509 40.3486 39.6132
|
| 113 |
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S 51.2798 40.3884 39.5899
|
| 114 |
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S 51.3082 40.4041 39.5826
|
| 115 |
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S 51.3959 40.4788 39.6865
|
| 116 |
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S 51.4893 40.5096 39.7977
|
| 117 |
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S 51.6061 40.5981 39.7930
|
| 118 |
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S 51.6973 40.6556 39.6983
|
| 119 |
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S 51.6623 40.6932 39.5937
|
| 120 |
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S 51.6100 40.7720 39.5279
|
| 121 |
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S 51.5823 40.8102 39.4296
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| 122 |
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S 51.4637 40.7449 39.2907
|
| 123 |
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S 51.4197 40.7272 39.2618
|
| 124 |
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S 51.3992 40.6865 39.2723
|
| 125 |
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S 51.3952 40.6920 39.3494
|
| 126 |
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S 51.4150 40.6941 39.4568
|
| 127 |
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S 51.4153 40.6425 39.5393
|
| 128 |
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S 51.4375 40.5715 39.5731
|
| 129 |
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S 51.4149 40.4827 39.5634
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| 130 |
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S 51.3955 40.4148 39.6049
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| 131 |
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S 51.4346 40.3555 39.6781
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| 132 |
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S 51.5462 40.2600 39.7389
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| 133 |
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S 51.6489 40.1607 39.7716
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| 134 |
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S 51.7341 40.0495 39.7641
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| 135 |
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S 51.7959 40.0519 39.7449
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| 136 |
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S 51.8815 40.1008 39.7021
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| 137 |
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S 51.8729 40.1346 39.6068
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| 138 |
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S 51.7539 40.1998 39.5450
|
| 139 |
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S 51.5873 40.3821 39.5547
|
| 140 |
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S 51.4555 40.4490 39.4703
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| 141 |
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S 51.3482 40.4094 39.4220
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| 142 |
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S 51.3016 40.3361 39.5439
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| 143 |
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S 51.3282 40.2996 39.5910
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| 144 |
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S 51.3643 40.3136 39.6108
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| 145 |
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S 51.4222 40.3924 39.6960
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| 146 |
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S 51.4744 40.4866 39.6783
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| 147 |
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S 51.4992 40.4994 39.5152
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| 148 |
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S 51.4928 40.5364 39.3897
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| 149 |
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S 51.4514 40.6027 39.3553
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| 150 |
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S 51.4142 40.6175 39.3232
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| 151 |
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S 51.3762 40.5731 39.2502
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| 152 |
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S 51.3573 40.6311 39.2819
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| 153 |
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S 51.3165 40.7696 39.3536
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| 154 |
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S 51.3251 40.8569 39.3946
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| 155 |
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S 51.4021 40.8200 39.3702
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| 156 |
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S 51.4433 40.7691 39.3176
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| 157 |
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S 51.4768 40.7518 39.3297
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| 158 |
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S 51.5402 40.7520 39.2910
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| 159 |
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S 51.6194 40.7189 39.2708
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| 160 |
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S 51.6871 40.6591 39.3448
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| 161 |
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S 51.7164 40.6068 39.3901
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| 162 |
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S 51.7848 40.5256 39.3999
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| 163 |
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S 51.8206 40.5174 39.3688
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| 164 |
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S 51.8523 40.4610 39.3572
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| 165 |
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S 51.8394 40.4225 39.3844
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| 166 |
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S 51.7439 40.2915 39.4520
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| 167 |
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S 51.6922 40.1976 39.5613
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| 168 |
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S 51.6585 40.2327 39.7152
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| 169 |
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S 51.6167 40.2931 39.7287
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| 170 |
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S 51.5406 40.3692 39.6045
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| 171 |
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S 51.4458 40.4762 39.4589
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| 172 |
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S 51.3033 40.6137 39.3544
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| 173 |
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S 51.2043 40.7389 39.3303
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| 174 |
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S 51.2329 40.8316 39.3062
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| 175 |
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S 51.1756 40.7917 39.2258
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| 176 |
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S 51.1559 40.7781 39.2496
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| 177 |
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S 51.2443 40.7082 39.3301
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| 178 |
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S 51.4061 40.6953 39.3833
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| 179 |
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S 51.5038 40.7759 39.4200
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| 180 |
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S 51.5552 40.7816 39.5206
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| 181 |
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S 51.5054 40.6593 39.6176
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| 182 |
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S 51.5001 40.5994 39.6884
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| 183 |
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| 184 |
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| 185 |
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S 51.5610 40.4138 39.6447
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| 186 |
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S 51.4734 40.4019 39.6325
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| 187 |
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S 51.3537 40.4175 39.5228
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| 188 |
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S 51.3104 40.3850 39.4725
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| 189 |
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S 51.3257 40.3158 39.4601
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| 190 |
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S 51.3694 40.2474 39.4069
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| 191 |
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S 51.4374 40.2307 39.3800
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| 192 |
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S 51.5308 40.2790 39.4238
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| 193 |
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S 51.6754 40.3431 39.5148
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| 194 |
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S 51.8429 40.3756 39.5766
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| 195 |
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S 51.7974 40.4152 39.4954
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| 196 |
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S 51.6945 40.4489 39.4547
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| 197 |
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S 51.6414 40.4347 39.4937
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| 198 |
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S 51.5266 40.4353 39.6026
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| 199 |
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S 51.5024 40.4821 39.6701
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| 200 |
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S 51.5275 40.4771 39.6953
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| 201 |
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S 51.5032 40.4542 39.6618
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| 202 |
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S 51.4216 40.4498 39.5702
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| 203 |
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S 51.3511 40.4621 39.5837
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| 204 |
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S 51.1677 40.4971 39.6449
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| 205 |
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S 51.0631 40.4857 39.5117
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| 206 |
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S 51.1255 40.5516 39.4071
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| 207 |
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S 51.2472 40.6947 39.3899
|
| 208 |
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S 51.3552 40.8112 39.3363
|
| 209 |
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S 51.4925 40.8465 39.2358
|
| 210 |
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S 51.5900 40.7935 39.0048
|
| 211 |
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S 51.6387 40.7501 38.0721
|
| 212 |
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S 51.6184 40.8234 37.2074
|
| 213 |
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S 51.6096 41.0172 36.7688
|
| 214 |
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S 51.5612 41.1224 36.5879
|
| 215 |
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S 51.5480 41.1833 36.4518
|
| 216 |
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S 51.5474 41.2173 36.4431
|
| 217 |
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S 51.6587 41.2222 36.4197
|
| 218 |
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S 51.7383 41.2595 36.4579
|
| 219 |
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S 51.7914 41.3169 36.5958
|
| 220 |
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S 51.8323 41.2663 36.7130
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| 221 |
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S 51.7555 41.1496 36.7450
|
| 222 |
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S 51.6237 41.0901 36.8996
|
| 223 |
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S 51.4894 41.0558 37.0193
|
| 224 |
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S 51.3326 41.0244 37.0501
|
| 225 |
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S 51.3043 41.0002 37.1386
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| 226 |
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S 51.3524 40.8918 37.0901
|
| 227 |
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S 51.4063 40.9226 37.1290
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| 228 |
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S 51.4407 40.9305 37.0804
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| 229 |
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S 51.5170 40.9343 37.1536
|
| 230 |
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S 51.5351 40.9028 37.1014
|
| 231 |
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S 51.5343 40.8467 37.1299
|
| 232 |
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| 233 |
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|
1ohr_ligand_native_785/MCpath36.xyz
ADDED
|
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|
| 1 |
+
160
|
| 2 |
+
160
|
| 3 |
+
S 51.6304 42.1036 38.0724
|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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S 51.4756 42.5380 37.5520
|
| 24 |
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|
| 25 |
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S 51.5477 42.5911 37.5225
|
| 26 |
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S 51.4623 42.7703 37.4540
|
| 27 |
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S 51.4647 42.8787 37.3605
|
| 28 |
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S 51.4657 42.9873 37.3489
|
| 29 |
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S 51.4674 43.2072 37.3695
|
| 30 |
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S 51.4847 43.4283 37.3451
|
| 31 |
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S 51.5060 43.5396 37.3164
|
| 32 |
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S 51.4623 43.6040 37.3553
|
| 33 |
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S 51.4148 43.7596 37.3955
|
| 34 |
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S 51.4182 43.9613 37.4729
|
| 35 |
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S 51.4218 44.0499 37.4758
|
| 36 |
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S 51.4161 44.0856 37.5193
|
| 37 |
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S 51.4129 44.0778 37.5750
|
| 38 |
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S 51.3138 44.0391 37.5521
|
| 39 |
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S 51.2212 44.0059 37.4924
|
| 40 |
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S 51.1415 44.0600 37.4418
|
| 41 |
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S 51.0854 44.1390 37.3618
|
| 42 |
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S 51.0548 44.1648 37.3145
|
| 43 |
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S 51.1677 44.1582 37.3503
|
| 44 |
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S 51.3315 44.1785 37.4818
|
| 45 |
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S 51.4109 44.2147 37.5710
|
| 46 |
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S 51.5091 44.2465 37.5869
|
| 47 |
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S 51.5564 44.1494 37.5624
|
| 48 |
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S 51.6270 44.0782 37.6245
|
| 49 |
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S 51.7014 44.0911 37.7225
|
| 50 |
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S 51.6611 44.0838 37.7093
|
| 51 |
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S 51.6207 44.0816 37.6229
|
| 52 |
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S 51.5712 44.1689 37.6006
|
| 53 |
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S 51.5738 44.3168 37.5681
|
| 54 |
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S 51.6275 44.5234 37.5253
|
| 55 |
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S 51.7066 44.6774 37.5835
|
| 56 |
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S 51.7793 44.7995 37.5884
|
| 57 |
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S 51.8440 44.8818 37.5820
|
| 58 |
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S 51.8656 44.9397 37.5408
|
| 59 |
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S 51.8518 44.9791 37.4321
|
| 60 |
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S 51.7993 45.0015 37.4211
|
| 61 |
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S 51.7021 45.0940 37.4532
|
| 62 |
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S 51.6211 45.0700 37.4205
|
| 63 |
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S 51.5573 45.0221 37.3740
|
| 64 |
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S 51.5130 44.9296 37.2966
|
| 65 |
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S 51.5219 44.9592 37.3162
|
| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 120 |
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| 121 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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| 131 |
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| 132 |
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|
| 133 |
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|
| 134 |
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|
| 135 |
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|
| 136 |
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| 137 |
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| 138 |
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| 139 |
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|
| 140 |
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|
| 141 |
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|
| 142 |
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|
| 143 |
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|
| 144 |
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|
| 145 |
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S 50.4108 49.6683 32.3573
|
| 146 |
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| 147 |
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| 148 |
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| 149 |
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| 150 |
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| 151 |
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| 152 |
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| 153 |
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|
| 154 |
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| 155 |
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| 156 |
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| 157 |
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| 158 |
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| 159 |
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| 160 |
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| 161 |
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| 162 |
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|
1ohr_ligand_native_785/MCpath37.xyz
ADDED
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|
| 1 |
+
1221
|
| 2 |
+
1221
|
| 3 |
+
S 51.7167 42.1124 38.1322
|
| 4 |
+
S 51.7624 42.1678 38.1873
|
| 5 |
+
S 51.7696 42.1888 38.2205
|
| 6 |
+
S 51.6677 42.1930 38.2376
|
| 7 |
+
S 51.6026 42.2315 38.2178
|
| 8 |
+
S 51.5927 42.3255 38.2878
|
| 9 |
+
S 51.5900 42.4160 38.3125
|
| 10 |
+
S 51.5546 42.4156 38.3067
|
| 11 |
+
S 51.4561 42.4465 38.2509
|
| 12 |
+
S 51.3660 42.5011 38.2206
|
| 13 |
+
S 51.3693 42.6001 38.2962
|
| 14 |
+
S 51.4451 42.6888 38.3713
|
| 15 |
+
S 51.5482 42.6912 38.4065
|
| 16 |
+
S 51.5727 42.5751 38.3362
|
| 17 |
+
S 51.5867 42.4849 38.3893
|
| 18 |
+
S 51.5961 42.5088 38.5097
|
| 19 |
+
S 51.5685 42.4521 38.5433
|
| 20 |
+
S 51.5829 42.3107 38.4919
|
| 21 |
+
S 51.5829 42.2175 38.5074
|
| 22 |
+
S 51.5784 42.2403 38.5523
|
| 23 |
+
S 51.5986 42.2598 38.6214
|
| 24 |
+
S 51.5683 42.3022 38.6445
|
| 25 |
+
S 51.5540 42.3463 38.6803
|
| 26 |
+
S 51.4879 42.3891 38.6527
|
| 27 |
+
S 51.4142 42.4285 38.5518
|
| 28 |
+
S 51.4001 42.4411 38.4289
|
| 29 |
+
S 51.4216 42.4596 38.3895
|
| 30 |
+
S 51.3845 42.5339 38.3802
|
| 31 |
+
S 51.3607 42.5940 38.4400
|
| 32 |
+
S 51.3539 42.5104 38.4410
|
| 33 |
+
S 51.3462 42.4256 38.4348
|
| 34 |
+
S 51.2893 42.3015 38.4629
|
| 35 |
+
S 51.2652 42.1871 38.5061
|
| 36 |
+
S 51.3058 42.1488 38.5181
|
| 37 |
+
S 51.3746 42.1452 38.5137
|
| 38 |
+
S 51.4412 42.1366 38.5171
|
| 39 |
+
S 51.5683 42.1013 38.5137
|
| 40 |
+
S 51.6408 42.1520 38.5167
|
| 41 |
+
S 51.5867 42.3070 38.5377
|
| 42 |
+
S 51.5651 42.3986 38.5089
|
| 43 |
+
S 51.4467 42.4377 38.5235
|
| 44 |
+
S 51.3573 42.3877 38.5439
|
| 45 |
+
S 51.3159 42.3121 38.5376
|
| 46 |
+
S 51.2687 42.3847 38.5834
|
| 47 |
+
S 51.2827 42.5563 38.6165
|
| 48 |
+
S 51.2920 42.6776 38.5804
|
| 49 |
+
S 51.3450 42.7137 38.4984
|
| 50 |
+
S 51.4039 42.6260 38.3594
|
| 51 |
+
S 51.4955 42.4982 38.2808
|
| 52 |
+
S 51.5203 42.4884 38.2662
|
| 53 |
+
S 51.4423 42.5737 38.3179
|
| 54 |
+
S 51.3877 42.6257 38.3015
|
| 55 |
+
S 51.4138 42.7424 38.3269
|
| 56 |
+
S 51.4702 42.7516 38.2546
|
| 57 |
+
S 51.4504 42.7651 38.2219
|
| 58 |
+
S 51.3345 42.7304 38.2130
|
| 59 |
+
S 51.2483 42.7490 38.2097
|
| 60 |
+
S 51.1487 42.7918 38.1600
|
| 61 |
+
S 51.1480 42.7602 38.1113
|
| 62 |
+
S 51.2133 42.6732 38.1710
|
| 63 |
+
S 51.2376 42.6803 38.3522
|
| 64 |
+
S 51.2228 42.5518 38.4168
|
| 65 |
+
S 51.2075 42.3889 38.4058
|
| 66 |
+
S 51.1210 42.2975 38.4363
|
| 67 |
+
S 51.1000 42.2322 38.6058
|
| 68 |
+
S 51.1448 42.2372 38.8203
|
| 69 |
+
S 51.2391 42.1864 38.8546
|
| 70 |
+
S 51.4146 42.1530 38.8512
|
| 71 |
+
S 51.4768 42.2981 38.8405
|
| 72 |
+
S 51.5298 42.4334 38.7252
|
| 73 |
+
S 51.5540 42.4654 38.5835
|
| 74 |
+
S 51.5310 42.4049 38.5286
|
| 75 |
+
S 51.5030 42.3747 38.5440
|
| 76 |
+
S 51.5334 42.3442 38.5672
|
| 77 |
+
S 51.5137 42.3402 38.4611
|
| 78 |
+
S 51.4346 42.3762 38.4034
|
| 79 |
+
S 51.3759 42.4661 38.4460
|
| 80 |
+
S 51.3583 42.5420 38.4952
|
| 81 |
+
S 51.3759 42.6130 38.4923
|
| 82 |
+
S 51.4958 42.6093 38.4350
|
| 83 |
+
S 51.5476 42.6658 38.3661
|
| 84 |
+
S 51.5933 42.6940 38.4069
|
| 85 |
+
S 51.6815 42.7033 38.4461
|
| 86 |
+
S 51.7062 42.7473 38.5018
|
| 87 |
+
S 51.5884 42.8155 38.4053
|
| 88 |
+
S 51.4993 42.8637 38.4029
|
| 89 |
+
S 51.4946 42.8936 38.4877
|
| 90 |
+
S 51.4245 42.8727 38.5315
|
| 91 |
+
S 51.4065 42.8915 38.5582
|
| 92 |
+
S 51.3875 42.7916 38.5678
|
| 93 |
+
S 51.2838 42.7126 38.5004
|
| 94 |
+
S 51.2309 42.6069 38.3364
|
| 95 |
+
S 51.2866 42.5207 38.3474
|
| 96 |
+
S 51.3366 42.3988 38.3359
|
| 97 |
+
S 51.3749 42.2490 38.3709
|
| 98 |
+
S 51.3785 42.1157 38.3635
|
| 99 |
+
S 51.4220 42.0914 38.3405
|
| 100 |
+
S 51.4958 42.1504 38.3259
|
| 101 |
+
S 51.5303 42.2271 38.3364
|
| 102 |
+
S 51.5304 42.3375 38.4007
|
| 103 |
+
S 51.5186 42.3798 38.5147
|
| 104 |
+
S 51.5496 42.3321 38.6651
|
| 105 |
+
S 51.5163 42.3733 38.7658
|
| 106 |
+
S 51.5347 42.5021 38.8019
|
| 107 |
+
S 51.6478 42.6188 38.7314
|
| 108 |
+
S 51.6970 42.7054 38.6973
|
| 109 |
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|
| 1223 |
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|
1ohr_ligand_native_785/MCpath38.xyz
ADDED
|
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|
| 1 |
+
235
|
| 2 |
+
235
|
| 3 |
+
S 51.8006 42.4410 38.2632
|
| 4 |
+
S 51.7367 42.4498 38.1901
|
| 5 |
+
S 51.7061 42.4239 38.1692
|
| 6 |
+
S 51.7183 42.3963 38.1536
|
| 7 |
+
S 51.7202 42.3700 38.1724
|
| 8 |
+
S 51.6682 42.3445 38.2715
|
| 9 |
+
S 51.6521 42.3355 38.3250
|
| 10 |
+
S 51.7260 42.3267 38.3243
|
| 11 |
+
S 51.7474 42.3443 38.4024
|
| 12 |
+
S 51.7637 42.4245 38.3846
|
| 13 |
+
S 51.7318 42.5072 38.3074
|
| 14 |
+
S 51.7398 42.5852 38.2624
|
| 15 |
+
S 51.7413 42.5336 38.2491
|
| 16 |
+
S 51.7090 42.5046 38.3040
|
| 17 |
+
S 51.6591 42.5000 38.3444
|
| 18 |
+
S 51.6200 42.4287 38.4029
|
| 19 |
+
S 51.5533 42.3761 38.4419
|
| 20 |
+
S 51.5403 42.3562 38.3468
|
| 21 |
+
S 51.5264 42.3424 38.2722
|
| 22 |
+
S 51.5096 42.3460 38.2735
|
| 23 |
+
S 51.5659 42.3092 38.2595
|
| 24 |
+
S 51.5330 42.2678 38.2974
|
| 25 |
+
S 51.4924 42.2398 38.2799
|
| 26 |
+
S 51.4716 42.2278 38.2663
|
| 27 |
+
S 51.3968 42.1736 38.2629
|
| 28 |
+
S 51.3408 42.1445 38.2946
|
| 29 |
+
S 51.3507 42.1877 38.3784
|
| 30 |
+
S 51.2781 42.2499 38.4342
|
| 31 |
+
S 51.2871 42.2718 38.5032
|
| 32 |
+
S 51.3508 42.2785 38.4817
|
| 33 |
+
S 51.4073 42.3549 38.5079
|
| 34 |
+
S 51.3969 42.3996 38.5771
|
| 35 |
+
S 51.2778 42.3983 38.4881
|
| 36 |
+
S 51.2415 42.4495 38.5059
|
| 37 |
+
S 51.2888 42.5035 38.4669
|
| 38 |
+
S 51.3393 42.5588 38.4131
|
| 39 |
+
S 51.3534 42.6108 38.3875
|
| 40 |
+
S 51.3144 42.5926 38.4322
|
| 41 |
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S 51.2812 42.5459 38.5773
|
| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 74 |
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| 75 |
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| 76 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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S 52.0388 44.1617 37.3593
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 103 |
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| 105 |
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| 106 |
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| 219 |
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| 229 |
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| 230 |
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| 231 |
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| 232 |
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| 233 |
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| 234 |
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| 235 |
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| 236 |
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| 237 |
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|
1ohr_ligand_native_785/MCpath39.xyz
ADDED
|
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|
| 1 |
+
257
|
| 2 |
+
257
|
| 3 |
+
S 51.8488 41.9837 38.2384
|
| 4 |
+
S 51.8358 41.9820 38.1825
|
| 5 |
+
S 51.8491 41.9857 38.1900
|
| 6 |
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S 51.9659 42.0338 38.2402
|
| 7 |
+
S 52.0584 42.0604 38.2448
|
| 8 |
+
S 52.0973 42.0434 38.2513
|
| 9 |
+
S 52.1032 42.0742 38.1971
|
| 10 |
+
S 52.0666 42.1363 38.1992
|
| 11 |
+
S 52.0703 42.1659 38.1755
|
| 12 |
+
S 52.0922 42.2280 38.1616
|
| 13 |
+
S 52.1157 42.2147 38.1842
|
| 14 |
+
S 52.1399 42.2785 38.2766
|
| 15 |
+
S 52.1837 42.3877 38.4363
|
| 16 |
+
S 52.1927 42.3898 38.4616
|
| 17 |
+
S 52.1496 42.3665 38.3775
|
| 18 |
+
S 52.1653 42.4081 38.2685
|
| 19 |
+
S 52.1844 42.5151 38.2458
|
| 20 |
+
S 52.1910 42.5398 38.2408
|
| 21 |
+
S 52.2112 42.4823 38.2524
|
| 22 |
+
S 52.2069 42.3858 38.2803
|
| 23 |
+
S 52.1753 42.3796 38.3262
|
| 24 |
+
S 52.1677 42.3892 38.3555
|
| 25 |
+
S 52.2183 42.3845 38.3865
|
| 26 |
+
S 52.3012 42.2930 38.3598
|
| 27 |
+
S 52.3149 42.1954 38.3015
|
| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 221 |
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| 222 |
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| 223 |
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| 225 |
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| 226 |
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| 227 |
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| 228 |
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| 229 |
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| 230 |
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| 231 |
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| 232 |
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| 233 |
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| 234 |
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| 235 |
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| 236 |
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|
| 237 |
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| 238 |
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| 239 |
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|
| 240 |
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|
| 241 |
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|
| 242 |
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| 243 |
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| 244 |
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| 245 |
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| 246 |
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| 247 |
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| 248 |
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| 249 |
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|
| 250 |
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| 251 |
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| 252 |
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|
| 253 |
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|
| 254 |
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|
| 255 |
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|
| 256 |
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|
| 257 |
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| 258 |
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|
| 259 |
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|
1ohr_ligand_native_785/MCpath4.xyz
ADDED
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| 1 |
+
483
|
| 2 |
+
483
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| 3 |
+
S 51.9208 42.0845 38.0893
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 19 |
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| 20 |
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| 23 |
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| 24 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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S 51.4755 41.4904 37.6447
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 53 |
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| 62 |
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| 63 |
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| 66 |
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| 67 |
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| 69 |
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| 71 |
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| 72 |
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| 73 |
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S 51.5837 41.6607 37.5079
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| 74 |
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| 75 |
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| 76 |
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S 51.6021 41.4496 37.6497
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| 77 |
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S 51.6225 41.4250 37.7428
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S 51.6604 41.3358 37.7877
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S 51.5460 41.3037 37.7943
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| 81 |
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S 51.4966 41.3079 37.7600
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| 82 |
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S 51.5229 41.2552 37.6942
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| 83 |
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| 87 |
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S 51.5637 41.3029 37.3494
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| 88 |
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| 89 |
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S 51.4901 41.6016 37.2406
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| 90 |
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| 91 |
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S 51.4649 41.7917 37.3401
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| 92 |
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S 51.5039 41.7652 37.3764
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| 93 |
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| 94 |
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S 51.4115 41.5293 37.3293
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| 95 |
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S 51.2716 41.4981 37.3631
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| 96 |
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S 51.2537 41.5477 37.4357
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| 97 |
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S 51.3559 41.5862 37.5162
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| 98 |
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S 51.4433 41.5041 37.5993
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| 99 |
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S 51.5300 41.3901 37.6223
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| 100 |
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S 51.5642 41.2911 37.5970
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| 101 |
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S 51.5313 41.1936 37.5564
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| 102 |
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S 51.4879 41.1374 37.4806
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| 103 |
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S 51.4549 41.2002 37.5041
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| 104 |
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S 51.4472 41.2685 37.5505
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| 105 |
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S 51.3899 41.3065 37.6260
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| 106 |
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S 51.2985 41.2735 37.6605
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| 107 |
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S 51.2900 41.2356 37.6689
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| 108 |
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S 51.3246 41.2453 37.6340
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| 109 |
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S 51.3985 41.3861 37.5344
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| 110 |
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S 51.4431 41.5442 37.5328
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| 111 |
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S 51.4019 41.6768 37.5518
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| 112 |
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S 51.3314 41.6830 37.5520
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| 113 |
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S 51.2416 41.6329 37.5185
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| 114 |
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S 51.1661 41.6315 37.5583
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| 115 |
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S 51.0733 41.6528 37.4440
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| 116 |
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S 51.0474 41.7095 37.3387
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| 117 |
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S 51.0127 41.6813 37.1958
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| 118 |
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S 51.0647 41.6487 37.1541
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| 119 |
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S 51.2423 41.5894 37.2293
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| 120 |
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S 51.3852 41.6590 37.3218
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S 51.5245 41.6691 37.3503
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S 51.5697 41.6827 37.3728
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| 123 |
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S 51.5830 41.6819 37.4042
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| 124 |
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S 51.5467 41.6570 37.3965
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| 125 |
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| 126 |
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S 51.3026 41.7532 37.3288
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| 127 |
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| 128 |
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S 51.2757 41.6582 37.2846
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| 129 |
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|
1ohr_ligand_native_785/MCpath40.xyz
ADDED
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| 1 |
+
154
|
| 2 |
+
154
|
| 3 |
+
S 51.7405 42.3198 38.0292
|
| 4 |
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| 7 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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|
| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 40 |
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| 41 |
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| 54 |
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| 55 |
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| 148 |
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| 150 |
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| 151 |
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|
1ohr_ligand_native_785/MCpath41.xyz
ADDED
|
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|
| 1 |
+
315
|
| 2 |
+
315
|
| 3 |
+
S 51.7724 42.1090 38.1117
|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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S 51.7191 42.1755 38.1844
|
| 11 |
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|
| 12 |
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S 51.5803 42.2733 38.2356
|
| 13 |
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S 51.4681 42.3255 38.2339
|
| 14 |
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S 51.3901 42.3320 38.2684
|
| 15 |
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S 51.4206 42.1727 38.3013
|
| 16 |
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S 51.5546 42.0875 38.2786
|
| 17 |
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S 51.6565 42.0956 38.2857
|
| 18 |
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S 51.6904 42.1918 38.3591
|
| 19 |
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S 51.6716 42.2994 38.3879
|
| 20 |
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S 51.6576 42.3767 38.3249
|
| 21 |
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S 51.6654 42.4769 38.2670
|
| 22 |
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S 51.6509 42.5520 38.2190
|
| 23 |
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S 51.6518 42.5954 38.1830
|
| 24 |
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S 51.5203 42.6135 38.2033
|
| 25 |
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S 51.4571 42.5941 38.2021
|
| 26 |
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S 51.4062 42.5811 38.1825
|
| 27 |
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S 51.3338 42.6087 38.1231
|
| 28 |
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S 51.2619 42.6197 38.1494
|
| 29 |
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S 51.2518 42.5538 38.2724
|
| 30 |
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S 51.2941 42.5125 38.3956
|
| 31 |
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S 51.3351 42.4693 38.5464
|
| 32 |
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S 51.3458 42.4911 38.6109
|
| 33 |
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S 51.2592 42.4733 38.6359
|
| 34 |
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S 51.2309 42.4926 38.5826
|
| 35 |
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S 51.2415 42.5556 38.5709
|
| 36 |
+
S 51.3311 42.5100 38.5544
|
| 37 |
+
S 51.3037 42.4562 38.5158
|
| 38 |
+
S 51.1831 42.4053 38.4832
|
| 39 |
+
S 51.2118 42.3550 38.3820
|
| 40 |
+
S 51.3294 42.3188 38.3406
|
| 41 |
+
S 51.4398 42.3116 38.3102
|
| 42 |
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S 51.5487 42.3314 38.3398
|
| 43 |
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S 51.6375 42.3264 38.3393
|
| 44 |
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S 51.6416 42.3156 38.3106
|
| 45 |
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S 51.5413 42.2575 38.3678
|
| 46 |
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S 51.4809 42.2150 38.4295
|
| 47 |
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S 51.5515 42.1914 38.4218
|
| 48 |
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S 51.6072 42.2042 38.3938
|
| 49 |
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S 51.4992 42.2213 38.4522
|
| 50 |
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S 51.4143 42.3114 38.5256
|
| 51 |
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S 51.3412 42.3962 38.6449
|
| 52 |
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|
1ohr_ligand_native_785/MCpath42.xyz
ADDED
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| 1 |
+
411
|
| 2 |
+
411
|
| 3 |
+
S 51.7664 42.2662 38.1399
|
| 4 |
+
S 51.8561 42.1587 38.1593
|
| 5 |
+
S 51.9192 42.1543 38.1327
|
| 6 |
+
S 51.9139 42.1695 38.0682
|
| 7 |
+
S 51.8797 42.1299 38.0444
|
| 8 |
+
S 51.8121 42.0871 38.0382
|
| 9 |
+
S 51.7591 42.0632 38.0733
|
| 10 |
+
S 51.7269 42.0825 38.0924
|
| 11 |
+
S 51.6560 42.1992 38.1205
|
| 12 |
+
S 51.5980 42.2925 38.1133
|
| 13 |
+
S 51.6117 42.3122 38.2174
|
| 14 |
+
S 51.6301 42.3425 38.3147
|
| 15 |
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S 51.6251 42.3705 38.3514
|
| 16 |
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S 51.6215 42.3456 38.3731
|
| 17 |
+
S 51.5353 42.2864 38.4985
|
| 18 |
+
S 51.5020 42.2488 38.5272
|
| 19 |
+
S 51.4944 42.2396 38.5079
|
| 20 |
+
S 51.3680 42.2528 38.5937
|
| 21 |
+
S 51.3214 42.2059 38.6193
|
| 22 |
+
S 51.4317 42.1701 38.5662
|
| 23 |
+
S 51.5201 42.1578 38.4714
|
| 24 |
+
S 51.5036 42.2930 38.4888
|
| 25 |
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S 51.4102 42.3725 38.4402
|
| 26 |
+
S 51.3672 42.4293 38.4180
|
| 27 |
+
S 51.3464 42.5257 38.4343
|
| 28 |
+
S 51.3367 42.5133 38.4746
|
| 29 |
+
S 51.3542 42.5036 38.4469
|
| 30 |
+
S 51.3605 42.5123 38.3934
|
| 31 |
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S 51.3397 42.4667 38.3620
|
| 32 |
+
S 51.3165 42.4438 38.3991
|
| 33 |
+
S 51.2910 42.3378 38.4591
|
| 34 |
+
S 51.2339 42.2724 38.5006
|
| 35 |
+
S 51.1876 42.2868 38.5607
|
| 36 |
+
S 51.2236 42.3553 38.5606
|
| 37 |
+
S 51.2899 42.4086 38.5682
|
| 38 |
+
S 51.3439 42.4156 38.5375
|
| 39 |
+
S 51.3767 42.4762 38.4113
|
| 40 |
+
S 51.3903 42.5201 38.2750
|
| 41 |
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S 51.4363 42.4924 38.2154
|
| 42 |
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S 51.4584 42.4199 38.2700
|
| 43 |
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S 51.4375 42.3928 38.4149
|
| 44 |
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S 51.4455 42.3375 38.4899
|
| 45 |
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S 51.5139 42.2833 38.4574
|
| 46 |
+
S 51.6371 42.2364 38.4099
|
| 47 |
+
S 51.6519 42.2889 38.4246
|
| 48 |
+
S 51.5411 42.3280 38.4359
|
| 49 |
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S 51.4568 42.3082 38.4811
|
| 50 |
+
S 51.4282 42.2589 38.6041
|
| 51 |
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S 51.4105 42.1829 38.7320
|
| 52 |
+
S 51.3608 42.1881 38.7082
|
| 53 |
+
S 51.3456 42.3292 38.6439
|
| 54 |
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S 51.3226 42.3707 38.5905
|
| 55 |
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S 51.3297 42.4252 38.6709
|
| 56 |
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S 51.3584 42.4988 38.6794
|
| 57 |
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S 51.4121 42.5211 38.6257
|
| 58 |
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S 51.5301 42.5679 38.5317
|
| 59 |
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S 51.6311 42.4696 38.4243
|
| 60 |
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S 51.7459 42.3956 38.3033
|
| 61 |
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S 51.8540 42.3718 38.3151
|
| 62 |
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S 51.8670 42.5177 38.4752
|
| 63 |
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S 51.7797 42.5617 38.4259
|
| 64 |
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S 51.6839 42.4781 38.3018
|
| 65 |
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S 51.6175 42.5146 38.3508
|
| 66 |
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S 51.6007 42.5865 38.3601
|
| 67 |
+
S 51.5643 42.6203 38.3561
|
| 68 |
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S 51.5870 42.5917 38.3952
|
| 69 |
+
S 51.5960 42.5563 38.4457
|
| 70 |
+
S 51.6033 42.5271 38.4946
|
| 71 |
+
S 51.5994 42.4851 38.5468
|
| 72 |
+
S 51.6056 42.5428 38.5927
|
| 73 |
+
S 51.5979 42.5989 38.4973
|
| 74 |
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S 51.4878 42.5762 38.3190
|
| 75 |
+
S 51.3748 42.5224 38.3214
|
| 76 |
+
S 51.4052 42.4356 38.4734
|
| 77 |
+
S 51.5066 42.4109 38.4955
|
| 78 |
+
S 51.5752 42.4134 38.4785
|
| 79 |
+
S 51.5719 42.3870 38.5293
|
| 80 |
+
S 51.5363 42.4022 38.4926
|
| 81 |
+
S 51.4335 42.4796 38.4470
|
| 82 |
+
S 51.3059 42.5949 38.4868
|
| 83 |
+
S 51.2762 42.5808 38.5540
|
| 84 |
+
S 51.2858 42.4830 38.6184
|
| 85 |
+
S 51.4003 42.4185 38.6414
|
| 86 |
+
S 51.4525 42.3159 38.6172
|
| 87 |
+
S 51.3833 42.2416 38.5856
|
| 88 |
+
S 51.2698 42.2159 38.6237
|
| 89 |
+
S 51.1940 42.2723 38.6889
|
| 90 |
+
S 51.3445 42.3762 38.6611
|
| 91 |
+
S 51.5604 42.4439 38.6080
|
| 92 |
+
S 51.6856 42.5368 38.5767
|
| 93 |
+
S 51.7487 42.6459 38.6169
|
| 94 |
+
S 51.7659 42.7346 38.5657
|
| 95 |
+
S 51.7242 42.8310 38.4553
|
| 96 |
+
S 51.6641 42.8789 38.3193
|
| 97 |
+
S 51.5567 42.7891 38.3026
|
| 98 |
+
S 51.4718 42.7262 38.3859
|
| 99 |
+
S 51.4686 42.7009 38.4708
|
| 100 |
+
S 51.4029 42.6309 38.4472
|
| 101 |
+
S 51.2974 42.5735 38.4320
|
| 102 |
+
S 51.2160 42.5413 38.5449
|
| 103 |
+
S 51.2370 42.5234 38.6248
|
| 104 |
+
S 51.3574 42.4968 38.6346
|
| 105 |
+
S 51.4561 42.5217 38.6397
|
| 106 |
+
S 51.4087 42.5660 38.6094
|
| 107 |
+
S 51.3217 42.5690 38.5353
|
| 108 |
+
S 51.2749 42.6224 38.4203
|
| 109 |
+
S 51.3336 42.6560 38.4145
|
| 110 |
+
S 51.4288 42.6481 38.3984
|
| 111 |
+
S 51.4710 42.6720 38.3752
|
| 112 |
+
S 51.5384 42.7043 38.3851
|
| 113 |
+
S 51.5707 42.6941 38.4359
|
| 114 |
+
S 51.6033 42.6543 38.5157
|
| 115 |
+
S 51.5875 42.6310 38.5536
|
| 116 |
+
S 51.5196 42.6183 38.5853
|
| 117 |
+
S 51.4645 42.6340 38.5379
|
| 118 |
+
S 51.3881 42.8049 38.5512
|
| 119 |
+
S 51.3562 42.8956 38.5107
|
| 120 |
+
S 51.3699 42.8785 38.4742
|
| 121 |
+
S 51.3789 42.9039 38.3962
|
| 122 |
+
S 51.4710 42.9211 38.3700
|
| 123 |
+
S 51.5570 43.0500 38.2975
|
| 124 |
+
S 51.6805 43.7335 38.0357
|
| 125 |
+
S 51.7775 44.4002 37.5376
|
| 126 |
+
S 51.7857 44.9762 37.1640
|
| 127 |
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S 51.8257 45.2838 37.0030
|
| 128 |
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S 51.8222 45.2493 36.8932
|
| 129 |
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S 51.7046 45.0140 36.8555
|
| 130 |
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S 51.7249 44.6864 36.9649
|
| 131 |
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S 51.6409 44.4184 37.0797
|
| 132 |
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S 51.5266 44.2009 37.0846
|
| 133 |
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S 51.4178 44.0254 37.0081
|
| 134 |
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S 51.3355 43.8516 36.9877
|
| 135 |
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S 51.2898 43.7387 36.8764
|
| 136 |
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S 51.2390 43.6610 36.7590
|
| 137 |
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S 51.1947 43.6668 36.5130
|
| 138 |
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S 51.2090 43.6487 36.1773
|
| 139 |
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S 51.2688 43.6102 35.9842
|
| 140 |
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S 51.2869 43.6018 36.1155
|
| 141 |
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S 51.2962 43.6290 36.2719
|
| 142 |
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S 51.3640 43.6436 36.1918
|
| 143 |
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S 51.3825 43.7189 36.0962
|
| 144 |
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S 51.3862 43.7234 36.0274
|
| 145 |
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S 51.4339 43.6208 36.0995
|
| 146 |
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S 51.4849 43.4934 36.1512
|
| 147 |
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S 51.4908 43.4754 36.1646
|
| 148 |
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S 51.4593 43.4753 36.1660
|
| 149 |
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S 51.3967 43.5256 36.0687
|
| 150 |
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S 51.4060 43.4790 36.0068
|
| 151 |
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S 51.4404 43.4590 36.0677
|
| 152 |
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S 51.2987 43.5207 36.1663
|
| 153 |
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S 51.1740 43.7022 36.1245
|
| 154 |
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S 51.1234 43.7822 36.0369
|
| 155 |
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S 51.2167 43.7255 36.0349
|
| 156 |
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S 51.3904 43.6770 35.9905
|
| 157 |
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S 51.4283 43.6352 35.8479
|
| 158 |
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S 51.4709 43.5813 35.7770
|
| 159 |
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S 51.5091 43.5290 35.7312
|
| 160 |
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S 51.5714 43.5069 35.6953
|
| 161 |
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S 51.6870 43.4323 35.7187
|
| 162 |
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S 51.8321 43.3313 35.6926
|
| 163 |
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S 51.9268 43.2823 35.6713
|
| 164 |
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S 51.8984 43.2681 35.5943
|
| 165 |
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S 51.8721 43.2620 35.5261
|
| 166 |
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S 51.8625 43.2872 35.5011
|
| 167 |
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S 51.8736 43.3631 35.4354
|
| 168 |
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S 51.8557 43.4084 35.4177
|
| 169 |
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S 51.8325 43.4326 35.4515
|
| 170 |
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S 51.8268 43.4689 35.4062
|
| 171 |
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S 51.8438 43.5548 35.4283
|
| 172 |
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S 51.8077 43.5896 35.4645
|
| 173 |
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S 51.8361 43.5605 35.4649
|
| 174 |
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S 51.8240 43.5378 35.4588
|
| 175 |
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S 51.6905 43.5462 35.3621
|
| 176 |
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S 51.6015 43.5166 35.3112
|
| 177 |
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S 51.4957 43.5050 35.3412
|
| 178 |
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S 51.4512 43.5138 35.3653
|
| 179 |
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S 51.3948 43.4833 35.3508
|
| 180 |
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S 51.3944 43.4300 35.3169
|
| 181 |
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S 51.4743 43.3834 35.3217
|
| 182 |
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S 51.4992 43.3478 35.2919
|
| 183 |
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S 51.4342 43.3232 35.3667
|
| 184 |
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S 51.3957 43.3382 35.4200
|
| 185 |
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S 51.3702 43.4371 35.5011
|
| 186 |
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S 51.3068 43.5626 35.5725
|
| 187 |
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S 51.2276 43.6152 35.6216
|
| 188 |
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S 51.1808 43.6026 35.6782
|
| 189 |
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S 51.1450 43.5924 35.6660
|
| 190 |
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S 51.0687 43.5706 35.6741
|
| 191 |
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S 51.0800 43.5267 35.7423
|
| 192 |
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S 51.1573 43.4629 35.7804
|
| 193 |
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S 51.1791 43.4216 35.8364
|
| 194 |
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S 51.2226 43.4055 35.8653
|
| 195 |
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S 51.2525 43.3925 35.7882
|
| 196 |
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S 51.3206 43.3865 35.7388
|
| 197 |
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S 51.4851 43.3690 35.6517
|
| 198 |
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S 51.6162 43.3272 35.5076
|
| 199 |
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S 51.6253 43.3593 35.3787
|
| 200 |
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S 51.5364 43.3268 35.3386
|
| 201 |
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S 51.4793 43.3602 35.3464
|
| 202 |
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S 51.5273 43.4355 35.3503
|
| 203 |
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S 51.5960 43.5226 35.3136
|
| 204 |
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S 51.7107 43.6314 35.3430
|
| 205 |
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S 51.7826 43.7013 35.4107
|
| 206 |
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S 51.7759 43.6529 35.4104
|
| 207 |
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S 51.7375 43.5600 35.3239
|
| 208 |
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S 51.7656 43.5023 35.2414
|
| 209 |
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S 51.7442 43.4648 35.2184
|
| 210 |
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S 51.6926 43.4545 35.2101
|
| 211 |
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S 51.7149 43.5023 35.3025
|
| 212 |
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S 51.7965 43.4479 35.3858
|
| 213 |
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S 51.7643 43.3598 35.4020
|
| 214 |
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S 51.6032 43.3654 35.5158
|
| 215 |
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S 51.5217 43.3878 35.5859
|
| 216 |
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S 51.3846 43.4068 35.5123
|
| 217 |
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S 51.2550 43.4136 35.4011
|
| 218 |
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S 51.2007 43.3919 35.3505
|
| 219 |
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S 51.2193 43.3574 35.3290
|
| 220 |
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S 51.2754 43.3348 35.2698
|
| 221 |
+
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|
1ohr_ligand_native_785/MCpath43.xyz
ADDED
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|
| 1 |
+
182
|
| 2 |
+
182
|
| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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| 12 |
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| 13 |
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|
| 14 |
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| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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S 51.0534 43.4753 37.2588
|
| 27 |
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S 51.0317 43.5623 37.3558
|
| 28 |
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S 51.1925 43.5965 37.5222
|
| 29 |
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S 51.2856 43.6350 37.5504
|
| 30 |
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S 51.3942 43.6452 37.5035
|
| 31 |
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S 51.4696 43.6999 37.5086
|
| 32 |
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S 51.5412 43.7632 37.5476
|
| 33 |
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S 51.5855 43.7376 37.4662
|
| 34 |
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S 51.5749 43.7572 37.3480
|
| 35 |
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|
| 36 |
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S 51.6377 43.7971 37.3302
|
| 37 |
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S 51.6396 43.8137 37.2870
|
| 38 |
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S 51.6809 43.8070 37.2211
|
| 39 |
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S 51.7022 43.8810 37.2774
|
| 40 |
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S 51.7223 43.9545 37.3303
|
| 41 |
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S 51.7044 44.1247 37.2951
|
| 42 |
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S 51.6293 44.3899 37.2460
|
| 43 |
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S 51.5408 44.6373 37.2571
|
| 44 |
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S 51.4533 44.8004 37.1734
|
| 45 |
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S 51.4479 44.9141 37.0711
|
| 46 |
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S 51.4596 44.8854 36.8887
|
| 47 |
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S 51.4466 44.7888 36.7219
|
| 48 |
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S 51.4987 44.7327 36.6700
|
| 49 |
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S 51.5788 44.6853 36.5771
|
| 50 |
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S 51.6208 44.6114 36.5091
|
| 51 |
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S 51.6949 44.5978 36.4688
|
| 52 |
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S 51.7149 44.5999 36.3996
|
| 53 |
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S 51.6557 44.5934 36.3096
|
| 54 |
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S 51.5406 44.5672 36.2552
|
| 55 |
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S 51.5143 44.4761 36.2336
|
| 56 |
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S 51.4095 44.4634 36.2698
|
| 57 |
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S 51.2912 44.4702 36.4184
|
| 58 |
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| 144 |
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| 163 |
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| 164 |
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| 165 |
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| 166 |
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| 167 |
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| 171 |
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| 172 |
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| 173 |
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| 174 |
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| 175 |
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| 176 |
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| 177 |
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| 178 |
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| 181 |
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| 182 |
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| 184 |
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|
1ohr_ligand_native_785/MCpath44.xyz
ADDED
|
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| 1 |
+
452
|
| 2 |
+
452
|
| 3 |
+
S 51.7240 42.1051 38.1485
|
| 4 |
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|
| 5 |
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S 51.8682 42.1892 38.0796
|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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S 51.8914 42.2246 38.0615
|
| 10 |
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S 51.8707 42.1871 38.0624
|
| 11 |
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S 51.7520 42.2099 38.0160
|
| 12 |
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S 51.6926 42.3157 38.0183
|
| 13 |
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S 51.7217 42.4307 37.9421
|
| 14 |
+
S 51.7411 42.5093 37.8990
|
| 15 |
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S 51.6895 42.5288 37.8284
|
| 16 |
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S 51.5841 42.4956 37.7651
|
| 17 |
+
S 51.4587 42.4762 37.7753
|
| 18 |
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S 51.4305 42.4393 37.8740
|
| 19 |
+
S 51.4187 42.4227 37.8659
|
| 20 |
+
S 51.3505 42.4045 37.7814
|
| 21 |
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S 51.3087 42.4129 37.7102
|
| 22 |
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S 51.2306 42.4930 37.6568
|
| 23 |
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S 51.1844 42.6037 37.6019
|
| 24 |
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S 51.1690 42.7060 37.5049
|
| 25 |
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S 51.1270 42.8165 37.5348
|
| 26 |
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S 51.0769 42.9157 37.5261
|
| 27 |
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S 51.1375 42.9237 37.4862
|
| 28 |
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S 51.2282 42.9252 37.4426
|
| 29 |
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S 51.2684 42.8159 37.3456
|
| 30 |
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S 51.1789 42.7545 37.2962
|
| 31 |
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| 454 |
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|
1ohr_ligand_native_785/MCpath45.xyz
ADDED
|
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|
| 1 |
+
324
|
| 2 |
+
324
|
| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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S 51.4562 42.3917 38.2170
|
| 10 |
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S 51.3741 42.3705 38.1918
|
| 11 |
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S 51.3925 42.3217 38.1790
|
| 12 |
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S 51.4675 42.2948 38.2282
|
| 13 |
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S 51.5233 42.3395 38.2724
|
| 14 |
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S 51.5471 42.3155 38.3706
|
| 15 |
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S 51.5904 42.2474 38.3989
|
| 16 |
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|
| 17 |
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S 51.6573 42.2558 38.4353
|
| 18 |
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S 51.6857 42.3272 38.4619
|
| 19 |
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S 51.6206 42.3893 38.4099
|
| 20 |
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S 51.5230 42.3586 38.3110
|
| 21 |
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S 51.4843 42.3211 38.2788
|
| 22 |
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S 51.3726 42.3516 38.3273
|
| 23 |
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S 51.2138 42.3940 38.4413
|
| 24 |
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S 51.2265 42.3483 38.5240
|
| 25 |
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S 51.2938 42.2685 38.5594
|
| 26 |
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S 51.3624 42.2373 38.5001
|
| 27 |
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S 51.4118 42.3216 38.3644
|
| 28 |
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S 51.5130 42.3813 38.3529
|
| 29 |
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S 51.6095 42.4786 38.3470
|
| 30 |
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S 51.6340 42.6324 38.3231
|
| 31 |
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S 51.6085 42.7117 38.3237
|
| 32 |
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S 51.5903 42.7397 38.3399
|
| 33 |
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S 51.5989 42.7563 38.3860
|
| 34 |
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S 51.5808 42.7789 38.4216
|
| 35 |
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S 51.5627 42.7655 38.4512
|
| 36 |
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S 51.4924 42.7612 38.5191
|
| 37 |
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S 51.3959 42.7810 38.4735
|
| 38 |
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S 51.3608 42.6855 38.3957
|
| 39 |
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S 51.4531 42.6245 38.4146
|
| 40 |
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S 51.5390 42.5666 38.4882
|
| 41 |
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S 51.4201 42.4634 38.5352
|
| 42 |
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S 51.3288 42.3223 38.6016
|
| 43 |
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S 51.3090 42.1731 38.6439
|
| 44 |
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S 51.3820 42.1750 38.6134
|
| 45 |
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S 51.4103 42.3114 38.6007
|
| 46 |
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S 51.3362 42.4862 38.5729
|
| 47 |
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S 51.3218 42.6438 38.5197
|
| 48 |
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S 51.3806 42.7193 38.4378
|
| 49 |
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S 51.4658 42.7109 38.4063
|
| 50 |
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S 51.4850 42.6566 38.4085
|
| 51 |
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S 51.4554 42.6128 38.3552
|
| 52 |
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S 51.4433 42.5367 38.3847
|
| 53 |
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S 51.5050 42.3163 38.3902
|
| 54 |
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S 51.5386 42.1454 38.3745
|
| 55 |
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S 51.5592 42.0988 38.3381
|
| 56 |
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S 51.4951 42.1599 38.3685
|
| 57 |
+
S 51.4876 42.2674 38.4306
|
| 58 |
+
S 51.5172 42.4088 38.4268
|
| 59 |
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S 51.5497 42.4895 38.4813
|
| 60 |
+
S 51.5657 42.6026 38.5259
|
| 61 |
+
S 51.5006 42.6550 38.5168
|
| 62 |
+
S 51.4394 42.5680 38.5004
|
| 63 |
+
S 51.3703 42.5075 38.4801
|
| 64 |
+
S 51.3143 42.4564 38.4285
|
| 65 |
+
S 51.3030 42.4606 38.4420
|
| 66 |
+
S 51.3253 42.4840 38.4590
|
| 67 |
+
S 51.4542 42.5309 38.4220
|
| 68 |
+
S 51.5300 42.6250 38.4226
|
| 69 |
+
S 51.5889 42.6640 38.4772
|
| 70 |
+
S 51.4885 42.5371 38.4959
|
| 71 |
+
S 51.4274 42.4419 38.4663
|
| 72 |
+
S 51.3608 42.3250 38.4656
|
| 73 |
+
S 51.2508 42.1977 38.4773
|
| 74 |
+
S 51.2239 42.1532 38.4838
|
| 75 |
+
S 51.2353 42.1635 38.4805
|
| 76 |
+
S 51.2298 42.1304 38.5319
|
| 77 |
+
S 51.3772 42.1808 38.5825
|
| 78 |
+
S 51.5857 42.2969 38.5711
|
| 79 |
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S 51.6829 42.4069 38.5710
|
| 80 |
+
S 51.6079 42.5057 38.6004
|
| 81 |
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S 51.4562 42.4940 38.5969
|
| 82 |
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S 51.4341 42.4205 38.6353
|
| 83 |
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S 51.3862 42.3577 38.6048
|
| 84 |
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S 51.3675 42.2748 38.5781
|
| 85 |
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S 51.4387 42.3003 38.5396
|
| 86 |
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S 51.5349 42.3988 38.4862
|
| 87 |
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S 51.5762 42.4385 38.4937
|
| 88 |
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S 51.5711 42.3843 38.4963
|
| 89 |
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S 51.5021 42.3046 38.4677
|
| 90 |
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S 51.4422 42.2220 38.3980
|
| 91 |
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S 51.5299 42.1747 38.4398
|
| 92 |
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S 51.6029 42.1839 38.5145
|
| 93 |
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|
1ohr_ligand_native_785/MCpath46.xyz
ADDED
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|
| 1 |
+
907
|
| 2 |
+
907
|
| 3 |
+
S 51.7876 42.2818 38.2442
|
| 4 |
+
S 51.8402 42.2254 38.2149
|
| 5 |
+
S 51.8714 42.2168 38.2434
|
| 6 |
+
S 51.8258 42.2522 38.2540
|
| 7 |
+
S 51.7705 42.2761 38.2292
|
| 8 |
+
S 51.6789 42.3281 38.2557
|
| 9 |
+
S 51.5984 42.3780 38.2585
|
| 10 |
+
S 51.4991 42.4171 38.2499
|
| 11 |
+
S 51.4330 42.4962 38.2883
|
| 12 |
+
S 51.4105 42.6198 38.3509
|
| 13 |
+
S 51.4913 42.6423 38.3994
|
| 14 |
+
S 51.6391 42.6062 38.4041
|
| 15 |
+
S 51.7355 42.5681 38.4360
|
| 16 |
+
S 51.7516 42.5456 38.4318
|
| 17 |
+
S 51.7195 42.5258 38.3719
|
| 18 |
+
S 51.6694 42.5273 38.3283
|
| 19 |
+
S 51.6566 42.5201 38.3063
|
| 20 |
+
S 51.6597 42.5201 38.2629
|
| 21 |
+
S 51.6277 42.5128 38.2113
|
| 22 |
+
S 51.5476 42.5533 38.1791
|
| 23 |
+
S 51.4583 42.5253 38.1476
|
| 24 |
+
S 51.4710 42.4266 38.1893
|
| 25 |
+
S 51.4968 42.3268 38.3019
|
| 26 |
+
S 51.3932 42.2825 38.3869
|
| 27 |
+
S 51.3096 42.3361 38.4498
|
| 28 |
+
S 51.2669 42.4608 38.4938
|
| 29 |
+
S 51.2511 42.5468 38.4828
|
| 30 |
+
S 51.2003 42.5898 38.3302
|
| 31 |
+
S 51.1928 42.5828 38.1282
|
| 32 |
+
S 51.2203 42.5809 37.9302
|
| 33 |
+
S 51.2681 42.6520 37.7729
|
| 34 |
+
S 51.3697 42.6719 37.6681
|
| 35 |
+
S 51.4820 42.6125 37.5589
|
| 36 |
+
S 51.5441 42.5846 37.4347
|
| 37 |
+
S 51.5875 42.6476 37.3373
|
| 38 |
+
S 51.6091 42.6711 37.3081
|
| 39 |
+
S 51.5828 42.6788 37.2028
|
| 40 |
+
S 51.5361 42.6606 37.0701
|
| 41 |
+
S 51.4714 42.6041 36.9738
|
| 42 |
+
S 51.4138 42.5774 36.8596
|
| 43 |
+
S 51.2654 42.6439 36.7219
|
| 44 |
+
S 51.1667 42.6901 36.5729
|
| 45 |
+
S 51.0787 42.7391 36.4999
|
| 46 |
+
S 51.0143 42.7254 36.5857
|
| 47 |
+
S 51.0161 42.6588 36.6139
|
| 48 |
+
S 51.1334 42.6711 36.6543
|
| 49 |
+
S 51.2525 42.7133 36.7127
|
| 50 |
+
S 51.3989 42.7932 36.7746
|
| 51 |
+
S 51.5058 42.8975 36.8271
|
| 52 |
+
S 51.6315 42.8978 36.6691
|
| 53 |
+
S 51.7130 42.9455 36.5368
|
| 54 |
+
S 51.7371 43.0429 36.4253
|
| 55 |
+
S 51.7796 43.3803 36.3724
|
| 56 |
+
S 51.8334 43.7038 36.4096
|
| 57 |
+
S 51.8375 44.0493 36.4545
|
| 58 |
+
S 51.8440 44.3349 36.6429
|
| 59 |
+
S 51.8333 44.5608 36.8587
|
| 60 |
+
S 51.7887 44.6700 36.9604
|
| 61 |
+
S 51.7544 44.8047 37.0256
|
| 62 |
+
S 51.7503 44.9044 37.0111
|
| 63 |
+
S 51.7293 44.9254 36.8688
|
| 64 |
+
S 51.7232 44.9531 36.7072
|
| 65 |
+
S 51.6630 45.0143 36.6571
|
| 66 |
+
S 51.6651 45.0029 36.6956
|
| 67 |
+
S 51.6215 44.8883 36.6540
|
| 68 |
+
S 51.5132 44.7556 36.6005
|
| 69 |
+
S 51.3906 44.6389 36.5210
|
| 70 |
+
S 51.3120 44.4518 36.3382
|
| 71 |
+
S 51.2207 44.2578 36.2093
|
| 72 |
+
S 51.2419 44.1511 36.2263
|
| 73 |
+
S 51.3316 44.1526 36.2467
|
| 74 |
+
S 51.4085 44.1391 36.2338
|
| 75 |
+
S 51.4405 44.1493 36.3036
|
| 76 |
+
S 51.4300 44.1905 36.3174
|
| 77 |
+
S 51.4085 44.2978 36.2291
|
| 78 |
+
S 51.4593 44.3944 36.2214
|
| 79 |
+
S 51.5090 44.4648 36.2914
|
| 80 |
+
S 51.4714 44.5294 36.3887
|
| 81 |
+
S 51.4368 44.6212 36.3760
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| 714 |
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| 800 |
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| 812 |
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| 813 |
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| 821 |
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S 50.6229 31.3940 40.3905
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S 49.4622 31.6992 39.2305
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S 49.2794 31.3173 39.1939
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S 49.1607 31.1005 39.0733
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S 49.1216 30.8790 39.0885
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S 49.0701 30.6298 39.2588
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S 48.9871 30.3451 39.3989
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| 891 |
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S 48.8472 30.2098 39.5536
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S 48.8246 30.1792 39.5573
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S 48.8841 30.1600 39.4568
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S 48.8045 30.0889 39.6256
|
| 899 |
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S 48.9558 30.0399 39.5260
|
| 900 |
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S 49.0558 30.1007 39.5537
|
| 901 |
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S 49.1004 30.1982 39.5923
|
| 902 |
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S 49.1232 30.1805 39.6275
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S 49.1212 30.0452 39.6453
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S 49.1916 29.9158 39.6659
|
| 905 |
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| 906 |
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S 49.4708 29.6436 39.7701
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| 907 |
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S 49.5791 29.5274 39.8018
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S 49.6335 29.3809 39.7238
|
| 909 |
+
S 49.7081 29.1885 39.5550
|
1ohr_ligand_native_785/MCpath47.xyz
ADDED
|
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| 1 |
+
279
|
| 2 |
+
279
|
| 3 |
+
S 51.8696 42.2708 37.9448
|
| 4 |
+
S 51.8519 42.2110 38.0112
|
| 5 |
+
S 51.8454 42.1988 38.1735
|
| 6 |
+
S 51.8056 42.1727 38.2564
|
| 7 |
+
S 51.7116 42.2157 38.2484
|
| 8 |
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|
1ohr_ligand_native_785/MCpath48.xyz
ADDED
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| 1 |
+
321
|
| 2 |
+
321
|
| 3 |
+
S 51.8339 42.2452 38.1869
|
| 4 |
+
S 51.8323 42.2845 38.1968
|
| 5 |
+
S 51.9283 42.2362 38.1698
|
| 6 |
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S 52.0532 42.2692 38.1802
|
| 7 |
+
S 52.1333 42.3655 38.1189
|
| 8 |
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S 52.1396 42.3929 38.0355
|
| 9 |
+
S 52.1285 42.3992 37.9413
|
| 10 |
+
S 52.0736 42.4304 37.8586
|
| 11 |
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S 52.0266 42.4322 37.7896
|
| 12 |
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S 52.0290 42.4314 37.8119
|
| 13 |
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S 52.0446 42.4430 37.8385
|
| 14 |
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S 52.0230 42.4252 37.9104
|
| 15 |
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S 52.0282 42.3779 37.9014
|
| 16 |
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S 52.0774 42.3083 37.8228
|
| 17 |
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S 52.1535 42.2510 37.7821
|
| 18 |
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S 52.1835 42.1965 37.7125
|
| 19 |
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S 52.1864 42.2250 37.7328
|
| 20 |
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S 52.2730 42.2826 37.7453
|
| 21 |
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S 52.3708 42.3902 37.7226
|
| 22 |
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S 52.3634 42.5198 37.6765
|
| 23 |
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S 52.2722 42.5899 37.6198
|
| 24 |
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S 52.1764 42.6877 37.6426
|
| 25 |
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S 52.2434 42.7740 37.6760
|
| 26 |
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S 52.3080 42.7834 37.6546
|
| 27 |
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S 52.3322 42.7712 37.6066
|
| 28 |
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S 52.3533 42.8499 37.5861
|
| 29 |
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S 52.3700 43.0363 37.5307
|
| 30 |
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S 52.3158 43.2585 37.5371
|
| 31 |
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S 52.2739 43.4838 37.5955
|
| 32 |
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S 52.3098 43.5978 37.5434
|
| 33 |
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S 52.3221 43.7338 37.4485
|
| 34 |
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S 52.3436 43.9382 37.4076
|
| 35 |
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S 52.3982 44.0793 37.3111
|
| 36 |
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S 52.4182 43.9850 37.1936
|
| 37 |
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S 52.3757 43.9080 37.1770
|
| 38 |
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S 52.3572 43.8024 37.1741
|
| 39 |
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S 52.3804 43.7840 37.1636
|
| 40 |
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S 52.4165 43.8098 37.1516
|
| 41 |
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S 52.5072 43.7579 37.0853
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| 42 |
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S 52.5983 43.7035 37.0039
|
| 43 |
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S 52.6024 43.6791 36.9477
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| 44 |
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S 52.5093 43.6762 36.8318
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| 45 |
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S 52.4058 43.6376 36.6470
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| 46 |
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S 52.3537 43.6091 36.4383
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| 47 |
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S 52.3915 43.6261 36.3071
|
| 48 |
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S 52.4184 43.6760 36.1449
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| 49 |
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S 52.4996 43.7135 36.0789
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| 50 |
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S 52.5229 43.7486 36.0409
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| 51 |
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S 52.5578 43.7443 35.9293
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| 52 |
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S 52.5608 43.7311 35.8388
|
| 53 |
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S 52.4910 43.7170 35.7574
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| 54 |
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S 52.4377 43.7273 35.7542
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| 55 |
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S 52.3793 43.6998 35.7708
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| 56 |
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S 52.3890 43.5948 35.6768
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| 57 |
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S 52.4302 43.4851 35.5481
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| 58 |
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S 52.4022 43.3968 35.4489
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| 59 |
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S 52.4160 43.2936 35.4314
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| 60 |
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S 52.3839 43.1640 35.5181
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| 61 |
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S 52.3972 43.0841 35.4853
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| 62 |
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S 52.4244 43.0633 35.4766
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| 63 |
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S 52.3950 43.0158 35.4449
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| 64 |
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S 52.3547 42.8369 35.4411
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| 65 |
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S 52.3870 42.6913 35.4494
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| 66 |
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S 52.3857 42.4758 35.5332
|
| 67 |
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S 52.3772 42.3398 35.6663
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| 68 |
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S 52.4159 42.2881 35.8012
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| 69 |
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S 52.4074 42.2165 35.9340
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| 70 |
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S 52.4408 42.1148 35.9570
|
| 71 |
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S 52.5566 42.0012 35.9814
|
| 72 |
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S 52.6484 41.9291 36.1603
|
| 73 |
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S 52.7067 41.9040 36.3446
|
| 74 |
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S 52.7551 41.9297 36.4449
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| 75 |
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S 52.7220 41.8289 36.5302
|
| 76 |
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S 52.6968 41.6448 36.5539
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| 77 |
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S 52.6965 41.5256 36.6220
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| 78 |
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S 52.7446 41.5347 36.7999
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| 79 |
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S 52.8263 41.4493 36.8799
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| 80 |
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S 52.8440 41.4036 36.9339
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| 81 |
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S 52.7557 41.4895 37.0210
|
| 82 |
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S 52.6610 41.5418 37.0875
|
| 83 |
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S 52.6435 41.5156 37.0769
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| 84 |
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S 52.6249 41.5058 37.0284
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| 85 |
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S 52.6591 41.4042 36.9705
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| 86 |
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S 52.6618 41.2413 36.9982
|
| 87 |
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S 52.6266 41.0916 36.9796
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| 88 |
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S 52.6260 41.0520 36.8762
|
| 89 |
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S 52.5812 41.0603 36.7830
|
| 90 |
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S 52.5218 41.0433 36.7484
|
| 91 |
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S 52.5065 41.0622 36.7438
|
| 92 |
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S 52.4892 41.1150 36.6830
|
| 93 |
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S 52.5408 41.0916 36.6130
|
| 94 |
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S 52.5684 41.1043 36.5795
|
| 95 |
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S 52.5188 41.1261 36.5424
|
| 96 |
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S 52.4793 41.1479 36.5399
|
| 97 |
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S 52.3647 41.1269 36.5964
|
| 98 |
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S 52.2884 41.0756 36.5632
|
| 99 |
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S 52.1666 40.9513 36.5293
|
| 100 |
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S 52.0220 40.8349 36.5145
|
| 101 |
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S 51.9333 40.7457 36.5419
|
| 102 |
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S 51.7228 40.8354 36.5787
|
| 103 |
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S 51.4115 41.0056 36.5904
|
| 104 |
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S 50.9925 41.1379 36.7083
|
| 105 |
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S 50.6598 41.2664 36.7680
|
| 106 |
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S 50.5039 41.4348 36.7756
|
| 107 |
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S 50.3546 41.5551 36.7805
|
| 108 |
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S 50.1796 41.6041 36.8057
|
| 109 |
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S 50.0592 41.6875 36.8763
|
| 110 |
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S 50.0690 41.7244 36.8784
|
| 111 |
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S 50.0963 41.8253 36.8788
|
| 112 |
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S 50.0962 41.8978 36.9043
|
| 113 |
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S 50.1017 41.8590 36.8533
|
| 114 |
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S 50.1856 41.9008 36.7314
|
| 115 |
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S 50.2242 41.9563 36.7908
|
| 116 |
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S 50.2929 42.0184 36.8889
|
| 117 |
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S 50.3066 42.1797 36.9704
|
| 118 |
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S 50.2581 42.3345 36.9294
|
| 119 |
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S 50.1632 42.4670 36.7840
|
| 120 |
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S 50.0421 42.5618 36.6685
|
| 121 |
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S 49.9224 42.6448 36.6264
|
| 122 |
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S 49.9733 42.7837 36.6349
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| 123 |
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S 50.0510 42.8891 36.6558
|
| 124 |
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S 49.9744 42.9587 36.6740
|
| 125 |
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S 49.9923 43.0198 36.7426
|
| 126 |
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S 50.0860 43.1533 36.7612
|
| 127 |
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S 50.1562 43.3468 36.7488
|
| 128 |
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S 50.3231 43.4508 36.8378
|
| 129 |
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S 50.3988 43.5081 36.9408
|
| 130 |
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S 50.4640 43.6050 36.9688
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| 131 |
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S 50.4606 43.7384 36.9279
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| 132 |
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S 50.4461 43.8609 36.9251
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| 133 |
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S 50.4373 44.0056 36.8873
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| 134 |
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S 50.4683 44.1195 36.8767
|
| 135 |
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S 50.5674 44.1922 36.8501
|
| 136 |
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S 50.6227 44.2733 36.8727
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| 137 |
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S 50.7050 44.3791 36.9167
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| 138 |
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S 50.7944 44.4536 36.8934
|
| 139 |
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S 50.7669 44.4931 36.9622
|
| 140 |
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S 50.7314 44.4641 37.0956
|
| 141 |
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S 50.8361 44.4968 37.0242
|
| 142 |
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S 50.9429 44.5762 37.0023
|
| 143 |
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S 50.9183 44.6811 36.9509
|
| 144 |
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S 50.8174 44.8391 36.8902
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| 145 |
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S 50.7110 45.0059 36.7373
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| 146 |
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S 50.6715 45.1009 36.5517
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| 147 |
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S 50.6315 45.1099 36.4524
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| 148 |
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S 50.6049 45.1245 36.4580
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| 149 |
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S 50.6135 45.2100 36.4715
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| 150 |
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S 50.6601 45.2330 36.4415
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| 151 |
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S 50.7420 45.2526 36.4615
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| 152 |
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S 50.7551 45.3399 36.5423
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| 153 |
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S 50.7634 45.4712 36.5998
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| 154 |
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S 50.8525 45.5513 36.5939
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| 155 |
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S 50.9055 45.5264 36.5408
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| 156 |
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S 50.9234 45.5066 36.5055
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| 157 |
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S 50.8575 45.5444 36.5524
|
| 158 |
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S 50.8281 45.5672 36.5723
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| 159 |
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S 50.8139 45.6008 36.6254
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| 160 |
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S 50.8972 45.6375 36.5443
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| 161 |
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S 51.0034 45.7315 36.4121
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| 162 |
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S 51.2266 45.7609 36.3215
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| 163 |
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S 51.5509 45.8277 36.3392
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| 164 |
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| 165 |
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S 52.0573 45.9664 36.4708
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| 166 |
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| 167 |
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| 168 |
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| 169 |
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| 170 |
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| 171 |
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| 172 |
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S 52.4611 46.0794 36.5846
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| 173 |
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S 52.4620 45.9699 36.4766
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| 174 |
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| 175 |
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| 210 |
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| 211 |
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| 212 |
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| 213 |
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| 214 |
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| 215 |
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S 52.1502 45.6125 34.1074
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| 216 |
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| 217 |
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| 218 |
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| 219 |
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S 51.5725 45.6327 33.9688
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| 220 |
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| 222 |
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S 51.3047 45.5915 34.0557
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| 223 |
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| 224 |
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S 51.2421 45.3761 34.1247
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| 225 |
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S 51.2271 45.2491 34.0322
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| 226 |
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S 51.2248 45.2344 33.9598
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| 227 |
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S 51.2717 45.2499 33.9992
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| 228 |
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S 51.2979 45.3378 34.0478
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| 229 |
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S 51.3461 45.4990 34.1050
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| 230 |
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S 51.3252 45.6101 34.1115
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| 231 |
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S 51.2842 45.6211 34.1520
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| 232 |
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S 51.3122 45.6363 34.1689
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| 233 |
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S 51.2504 45.6150 34.0900
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| 234 |
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S 51.2362 45.6143 33.9829
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| 235 |
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S 51.2849 45.6334 33.9061
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| 236 |
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S 51.3176 45.6076 33.8880
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| 237 |
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S 51.3470 45.5232 33.7879
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| 238 |
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S 51.3070 45.5279 33.6870
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| 239 |
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S 51.2886 45.5716 33.7004
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| 240 |
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S 51.3489 45.5935 33.6151
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| 241 |
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S 51.3937 45.5641 33.4506
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| 242 |
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S 51.4131 45.5900 33.2115
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| 243 |
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S 51.4849 45.6752 33.0675
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| 244 |
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1ohr_ligand_native_785/MCpath49.xyz
ADDED
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@@ -0,0 +1,189 @@
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| 1 |
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187
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187
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| 170 |
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S 53.8024 48.4849 33.8336
|
| 171 |
+
S 53.9115 48.4905 33.7202
|
| 172 |
+
S 54.0106 48.4894 33.6942
|
| 173 |
+
S 54.0963 48.4849 33.7796
|
| 174 |
+
S 54.2068 48.4956 33.8512
|
| 175 |
+
S 54.2834 48.4523 33.8416
|
| 176 |
+
S 54.3986 48.4908 33.8451
|
| 177 |
+
S 54.4246 48.5198 33.8714
|
| 178 |
+
S 54.5100 48.4913 33.8354
|
| 179 |
+
S 54.7017 48.5042 33.8367
|
| 180 |
+
S 54.8387 48.4724 33.7936
|
| 181 |
+
S 55.0042 48.5031 33.7970
|
| 182 |
+
S 55.0182 48.5569 33.7729
|
| 183 |
+
S 54.9836 48.7005 33.8085
|
| 184 |
+
S 54.9372 48.8286 33.8509
|
| 185 |
+
S 54.9022 48.9214 33.8073
|
| 186 |
+
S 54.7886 49.1089 33.8103
|
| 187 |
+
S 54.6673 49.3112 33.8841
|
| 188 |
+
S 54.5030 49.5592 33.8375
|
| 189 |
+
S 54.3351 49.8342 33.6970
|
1ohr_ligand_native_785/MCpath5.xyz
ADDED
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|
|
|
|
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|
|
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|
|
|
|
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|
|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
| 1 |
+
2550
|
| 2 |
+
2550
|
| 3 |
+
S 51.6143 42.0155 38.3061
|
| 4 |
+
S 51.6433 41.9468 38.3179
|
| 5 |
+
S 51.6961 41.8869 38.2682
|
| 6 |
+
S 51.6319 41.8362 38.2541
|
| 7 |
+
S 51.5094 41.8171 38.2145
|
| 8 |
+
S 51.4392 41.7663 38.2148
|
| 9 |
+
S 51.4022 41.7514 38.3347
|
| 10 |
+
S 51.3455 41.7717 38.4453
|
| 11 |
+
S 51.2975 41.7450 38.4072
|
| 12 |
+
S 51.3632 41.7662 38.3869
|
| 13 |
+
S 51.5132 41.7973 38.3850
|
| 14 |
+
S 51.6891 41.7840 38.3656
|
| 15 |
+
S 51.7231 41.7922 38.3331
|
| 16 |
+
S 51.6393 41.8390 38.2903
|
| 17 |
+
S 51.6164 41.8949 38.2318
|
| 18 |
+
S 51.5435 41.8972 38.1824
|
| 19 |
+
S 51.5652 41.8392 38.1947
|
| 20 |
+
S 51.5948 41.7456 38.2591
|
| 21 |
+
S 51.5590 41.6264 38.4098
|
| 22 |
+
S 51.5054 41.5557 38.5459
|
| 23 |
+
S 51.4319 41.5275 38.5584
|
| 24 |
+
S 51.3854 41.4744 38.4486
|
| 25 |
+
S 51.3342 41.3853 38.3941
|
| 26 |
+
S 51.2502 41.3369 38.3810
|
| 27 |
+
S 51.2076 41.2973 38.3748
|
| 28 |
+
S 51.2253 41.3285 38.3476
|
| 29 |
+
S 51.3413 41.4085 38.3797
|
| 30 |
+
S 51.4640 41.4543 38.3771
|
| 31 |
+
S 51.5604 41.4448 38.3984
|
| 32 |
+
S 51.6350 41.3761 38.3884
|
| 33 |
+
S 51.6841 41.3468 38.4611
|
| 34 |
+
S 51.6648 41.3379 38.5932
|
| 35 |
+
S 51.6675 41.3457 38.7178
|
| 36 |
+
S 51.6688 41.3479 38.7646
|
| 37 |
+
S 51.6635 41.4372 38.8280
|
| 38 |
+
S 51.5833 41.5350 38.7539
|
| 39 |
+
S 51.4619 41.5010 38.6665
|
| 40 |
+
S 51.4194 41.4576 38.6728
|
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S 47.8783 36.4710 43.4859
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S 47.6366 36.6824 43.6029
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S 47.3976 36.7546 43.4309
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S 47.4117 36.8327 43.5285
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S 47.2379 36.8403 43.5712
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S 47.1961 36.7503 43.5939
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S 47.2129 36.6055 43.5687
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S 47.2071 36.4231 43.5698
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S 47.2853 36.2462 43.6254
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S 47.2660 36.1909 43.6417
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S 47.3085 36.1198 43.6777
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S 47.2729 35.9933 43.7024
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S 47.2680 35.4041 43.7194
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S 47.3007 35.1053 43.7306
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S 47.4263 34.9595 43.7588
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S 47.9744 34.4143 43.6721
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S 47.7843 34.3885 43.7076
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S 47.5636 34.3800 43.6947
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S 47.2760 34.3487 43.7264
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S 47.2227 34.3362 43.7590
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S 47.1661 34.3031 43.7164
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S 47.2422 34.2503 43.7362
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S 47.3181 34.2198 43.6652
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S 47.3400 34.1973 43.6606
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S 47.3361 34.1783 43.6921
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S 47.4345 34.1494 43.7659
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S 47.5927 34.2039 43.8175
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S 47.6314 34.2145 43.8154
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S 47.5772 34.2424 43.8741
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S 47.5384 34.2344 43.8681
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S 47.5346 34.2679 43.8927
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S 47.5047 34.1626 43.8268
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S 47.4914 34.1348 43.7719
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S 47.5158 34.1294 43.6938
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S 47.5825 34.0574 43.6088
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S 47.6603 33.9039 43.6048
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S 47.7132 33.7521 43.6462
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S 47.6987 33.6536 43.7147
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S 47.6846 33.5460 43.7528
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S 47.7614 33.4649 43.7178
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S 47.8790 33.4380 43.6499
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S 47.9594 33.4485 43.6216
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S 47.9686 33.4302 43.4822
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S 47.9408 33.3159 43.3049
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S 47.8559 33.2532 43.1518
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S 47.7626 33.2639 43.0521
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S 47.6348 33.2731 42.9670
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S 47.5621 33.3442 42.5797
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S 47.4966 33.4946 42.0933
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| 1782 |
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S 47.5546 33.7198 41.6463
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S 47.6910 33.8756 41.3010
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| 1784 |
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S 47.8582 33.9447 41.0206
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| 1785 |
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S 48.0517 33.9823 41.0510
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S 48.1478 33.9717 41.0669
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| 1787 |
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S 48.1583 33.9221 41.0275
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| 1788 |
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S 48.2092 33.9078 41.1036
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| 1789 |
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S 48.3193 33.9490 41.1217
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| 1790 |
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S 48.3876 33.9564 41.0974
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S 48.4551 33.9077 41.0789
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S 48.4961 33.7967 40.9634
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S 48.5567 33.6244 40.9144
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S 48.4913 33.4088 40.9529
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| 1795 |
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S 48.4598 33.2309 41.0487
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S 48.4784 33.1079 41.0171
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| 1797 |
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S 48.4462 33.0623 41.0307
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| 1798 |
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S 48.3918 32.9428 40.9850
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| 1799 |
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S 48.3502 32.7914 41.0714
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| 1800 |
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S 48.3579 32.5964 41.1382
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| 1801 |
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S 48.4102 32.4624 41.1135
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| 1802 |
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S 48.5305 32.1614 41.0147
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| 1803 |
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S 48.6423 31.9253 41.0838
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| 1804 |
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S 48.7670 31.7602 41.1539
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| 1805 |
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S 48.7633 31.6630 41.1237
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| 1806 |
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S 48.6780 31.5742 41.0154
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| 1807 |
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S 48.7638 31.5216 40.9569
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| 1808 |
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S 48.8100 31.4471 40.9805
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| 1809 |
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S 48.8908 31.5274 41.0414
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| 1810 |
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S 48.9071 31.6270 41.0458
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| 1811 |
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S 48.9113 31.5960 41.0703
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| 1812 |
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S 48.9260 31.5738 41.1158
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| 1813 |
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S 48.8618 31.6487 41.1320
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| 1814 |
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S 48.8436 31.6452 41.1002
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| 1815 |
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S 48.7378 31.6175 41.0848
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| 1816 |
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S 48.6570 31.5582 40.9984
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| 1817 |
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S 48.6043 31.5578 40.9328
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| 1818 |
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S 48.5462 31.5223 40.8932
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| 1819 |
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S 48.6054 31.4880 40.8304
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| 1820 |
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S 48.7506 31.4569 40.8225
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| 1821 |
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S 48.7525 31.4296 40.7844
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| 1822 |
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S 48.8032 31.3466 40.6483
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| 1823 |
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S 48.8413 31.2299 40.5765
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| 1824 |
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S 48.9391 31.2005 40.5557
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| 1825 |
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S 48.8930 31.2993 40.5660
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| 1826 |
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S 48.7873 31.4601 40.5252
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| 1827 |
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S 48.7839 31.6515 40.4570
|
| 1828 |
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S 48.8079 31.7437 40.3933
|
| 1829 |
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S 48.7172 31.8076 40.3007
|
| 1830 |
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S 48.5561 31.8464 40.1351
|
| 1831 |
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S 48.3924 31.8815 40.0528
|
| 1832 |
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S 48.3417 31.9702 39.9902
|
| 1833 |
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S 48.3517 32.0142 39.9222
|
| 1834 |
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S 48.4460 32.0103 39.7941
|
| 1835 |
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S 48.6618 32.0954 39.7311
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| 1836 |
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S 48.8414 32.0338 39.6710
|
| 1837 |
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S 48.9511 31.9854 39.6299
|
| 1838 |
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S 49.0125 31.9310 39.5476
|
| 1839 |
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S 49.1062 31.9170 39.5372
|
| 1840 |
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S 49.1012 31.9550 39.7158
|
| 1841 |
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S 49.1240 31.9800 39.9206
|
| 1842 |
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S 49.0972 32.0521 40.0734
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| 1843 |
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S 49.2124 32.0870 40.1619
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| 1844 |
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S 49.4127 32.0358 40.2282
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| 1845 |
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S 49.7286 31.9051 40.2168
|
| 1846 |
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S 50.0055 31.7388 40.2041
|
| 1847 |
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S 50.0399 31.6156 40.2105
|
| 1848 |
+
S 50.1252 31.5518 40.2826
|
| 1849 |
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S 50.2113 31.5710 40.3741
|
| 1850 |
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S 50.2881 31.5700 40.5700
|
| 1851 |
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S 50.3042 31.5612 40.7708
|
| 1852 |
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S 50.3287 31.5016 40.9428
|
| 1853 |
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S 50.4407 31.5353 41.0462
|
| 1854 |
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S 50.5492 31.4739 41.1860
|
| 1855 |
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S 50.6553 31.3436 41.2657
|
| 1856 |
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S 50.8216 31.2176 41.4196
|
| 1857 |
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S 50.9754 31.1924 41.6012
|
| 1858 |
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S 51.0171 31.2963 41.7890
|
| 1859 |
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S 50.9935 31.3831 42.0735
|
| 1860 |
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S 51.0309 31.5035 42.2951
|
| 1861 |
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S 50.9978 31.6144 42.4987
|
| 1862 |
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S 50.9679 31.6928 42.6463
|
| 1863 |
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S 51.0312 31.7302 42.7904
|
| 1864 |
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S 51.0416 31.8226 42.8691
|
| 1865 |
+
S 51.0043 31.8941 42.8690
|
| 1866 |
+
S 51.0200 32.0205 42.8195
|
| 1867 |
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S 51.0417 32.0646 42.8631
|
| 1868 |
+
S 51.0404 32.0078 42.8515
|
| 1869 |
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S 51.1228 31.9596 42.8649
|
| 1870 |
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S 51.2079 31.8741 42.8387
|
| 1871 |
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S 51.3144 31.8429 42.7620
|
| 1872 |
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S 51.4092 31.8499 42.7131
|
| 1873 |
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S 51.5569 31.9045 42.6969
|
| 1874 |
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S 51.7201 31.8095 42.6309
|
| 1875 |
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S 51.8466 31.7227 42.6926
|
| 1876 |
+
S 51.9031 31.7231 42.7266
|
| 1877 |
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S 51.9373 31.6884 42.6763
|
| 1878 |
+
S 51.8132 31.6434 42.6561
|
| 1879 |
+
S 51.7593 31.6189 42.7916
|
| 1880 |
+
S 51.8352 31.6245 42.9202
|
| 1881 |
+
S 51.9857 31.6072 42.9842
|
| 1882 |
+
S 52.0751 31.6648 42.9757
|
| 1883 |
+
S 52.1110 31.8216 42.9493
|
| 1884 |
+
S 52.0685 31.9554 42.9308
|
| 1885 |
+
S 51.9514 32.0895 42.8521
|
| 1886 |
+
S 51.8691 32.2852 42.6803
|
| 1887 |
+
S 51.8164 32.6145 42.6109
|
| 1888 |
+
S 51.7883 33.0058 42.5884
|
| 1889 |
+
S 51.8006 33.3860 42.5874
|
| 1890 |
+
S 51.8038 33.7057 42.5428
|
| 1891 |
+
S 51.8074 34.0477 42.5320
|
| 1892 |
+
S 51.8627 34.2632 42.5734
|
| 1893 |
+
S 51.9521 34.1225 42.6919
|
| 1894 |
+
S 51.9669 34.0057 42.7806
|
| 1895 |
+
S 51.9599 34.0427 42.7326
|
| 1896 |
+
S 51.9100 34.1565 42.7280
|
| 1897 |
+
S 51.7931 34.1793 42.7024
|
| 1898 |
+
S 51.7800 34.0094 42.7395
|
| 1899 |
+
S 51.8374 33.9181 42.7726
|
| 1900 |
+
S 51.7903 33.8803 42.7389
|
| 1901 |
+
S 51.6494 33.9197 42.7256
|
| 1902 |
+
S 51.4900 33.9926 42.7435
|
| 1903 |
+
S 51.3772 34.0639 42.7708
|
| 1904 |
+
S 51.3439 34.1661 42.7601
|
| 1905 |
+
S 51.4200 34.1300 42.8010
|
| 1906 |
+
S 51.4757 34.1166 42.7628
|
| 1907 |
+
S 51.4618 34.1221 42.6994
|
| 1908 |
+
S 51.5508 34.1844 42.5568
|
| 1909 |
+
S 51.7420 34.2104 42.5875
|
| 1910 |
+
S 51.9299 34.0570 42.6164
|
| 1911 |
+
S 52.0378 33.9330 42.6287
|
| 1912 |
+
S 52.1095 33.9026 42.6994
|
| 1913 |
+
S 52.2192 33.8463 42.7368
|
| 1914 |
+
S 52.3084 33.7874 42.8104
|
| 1915 |
+
S 52.3363 33.7721 42.8777
|
| 1916 |
+
S 52.5538 33.7282 42.8482
|
| 1917 |
+
S 52.7823 33.7147 42.7451
|
| 1918 |
+
S 52.9286 33.7565 42.6837
|
| 1919 |
+
S 52.9479 33.7579 42.6029
|
| 1920 |
+
S 52.9349 33.8584 42.5870
|
| 1921 |
+
S 52.9819 33.9797 42.5148
|
| 1922 |
+
S 52.9494 33.9947 42.5552
|
| 1923 |
+
S 52.9244 34.0251 42.5688
|
| 1924 |
+
S 52.9698 34.0519 42.5767
|
| 1925 |
+
S 52.9872 34.0856 42.6450
|
| 1926 |
+
S 52.9569 34.0636 42.6632
|
| 1927 |
+
S 52.9259 33.9547 42.6838
|
| 1928 |
+
S 52.9387 33.8517 42.6670
|
| 1929 |
+
S 52.9223 33.7663 42.6983
|
| 1930 |
+
S 52.9245 33.7250 42.7160
|
| 1931 |
+
S 52.9039 33.7254 42.6858
|
| 1932 |
+
S 52.8231 33.7543 42.6492
|
| 1933 |
+
S 52.7956 33.7422 42.5308
|
| 1934 |
+
S 52.7300 33.6922 42.4469
|
| 1935 |
+
S 52.6658 33.6169 42.4240
|
| 1936 |
+
S 52.6382 33.5646 42.5123
|
| 1937 |
+
S 52.6636 33.5659 42.4505
|
| 1938 |
+
S 52.6909 33.6216 42.3506
|
| 1939 |
+
S 52.6819 33.6165 42.2634
|
| 1940 |
+
S 52.7072 33.5793 42.2310
|
| 1941 |
+
S 52.6821 33.4901 42.2215
|
| 1942 |
+
S 52.6756 33.3904 42.3276
|
| 1943 |
+
S 52.6867 33.2815 42.3294
|
| 1944 |
+
S 52.6661 33.1256 42.2883
|
| 1945 |
+
S 52.7072 32.9679 42.2748
|
| 1946 |
+
S 52.8058 32.7634 42.2693
|
| 1947 |
+
S 52.8222 32.5497 42.3538
|
| 1948 |
+
S 52.9467 32.2948 42.4289
|
| 1949 |
+
S 53.0658 32.0774 42.5800
|
| 1950 |
+
S 53.0632 32.0538 42.7370
|
| 1951 |
+
S 52.9745 32.0955 42.8945
|
| 1952 |
+
S 52.9519 32.1559 42.9127
|
| 1953 |
+
S 52.9901 32.2447 42.9160
|
| 1954 |
+
S 53.1516 32.2766 42.9052
|
| 1955 |
+
S 53.4067 32.2716 42.9190
|
| 1956 |
+
S 53.6302 32.1806 43.0406
|
| 1957 |
+
S 53.6764 32.2134 43.1702
|
| 1958 |
+
S 53.6179 32.3090 43.3972
|
| 1959 |
+
S 53.6090 32.3698 43.6369
|
| 1960 |
+
S 53.5850 32.4192 43.8927
|
| 1961 |
+
S 53.4711 32.4403 44.1318
|
| 1962 |
+
S 53.2358 32.4573 44.1483
|
| 1963 |
+
S 53.0896 32.5976 44.0820
|
| 1964 |
+
S 53.0013 32.7617 44.1545
|
| 1965 |
+
S 52.8526 32.9761 44.2230
|
| 1966 |
+
S 52.6803 33.1689 44.3881
|
| 1967 |
+
S 52.4993 33.3919 44.4669
|
| 1968 |
+
S 52.3839 33.5869 44.5361
|
| 1969 |
+
S 52.3405 33.6280 44.6390
|
| 1970 |
+
S 52.2617 33.7326 44.7531
|
| 1971 |
+
S 52.2615 33.8208 44.7844
|
| 1972 |
+
S 52.3090 33.7744 44.7741
|
| 1973 |
+
S 52.2945 33.7540 44.8096
|
| 1974 |
+
S 52.2526 33.7911 44.8639
|
| 1975 |
+
S 52.2708 33.7548 44.8276
|
| 1976 |
+
S 52.2798 33.7616 44.7898
|
| 1977 |
+
S 52.2549 33.7490 44.7911
|
| 1978 |
+
S 52.1137 33.6948 44.6642
|
| 1979 |
+
S 52.0516 33.6477 44.5270
|
| 1980 |
+
S 52.0905 33.5634 44.4795
|
| 1981 |
+
S 52.1656 33.4804 44.5053
|
| 1982 |
+
S 52.2322 33.5087 44.5372
|
| 1983 |
+
S 52.3132 33.6147 44.6795
|
| 1984 |
+
S 52.4030 33.7038 44.8121
|
| 1985 |
+
S 52.4791 33.7424 44.8742
|
| 1986 |
+
S 52.4610 33.6464 44.7845
|
| 1987 |
+
S 52.3910 33.6353 44.6655
|
| 1988 |
+
S 52.3673 33.6164 44.5892
|
| 1989 |
+
S 52.3354 33.5546 44.5142
|
| 1990 |
+
S 52.2965 33.4931 44.4335
|
| 1991 |
+
S 52.3106 33.4471 44.3443
|
| 1992 |
+
S 52.3104 33.5428 44.3441
|
| 1993 |
+
S 52.2989 33.5938 44.3589
|
| 1994 |
+
S 52.2966 33.6303 44.3883
|
| 1995 |
+
S 52.2961 33.6709 44.4323
|
| 1996 |
+
S 52.3663 33.7282 44.4151
|
| 1997 |
+
S 52.4517 33.7462 44.4227
|
| 1998 |
+
S 52.5911 33.6998 44.4508
|
| 1999 |
+
S 52.6825 33.7183 44.4966
|
| 2000 |
+
S 52.7601 33.6461 44.5009
|
| 2001 |
+
S 52.7913 33.6203 44.5898
|
| 2002 |
+
S 52.8097 33.5554 44.6135
|
| 2003 |
+
S 52.7938 33.4752 44.6036
|
| 2004 |
+
S 52.8622 33.5114 44.5566
|
| 2005 |
+
S 52.9378 33.5801 44.5788
|
| 2006 |
+
S 53.1166 33.6149 44.5984
|
| 2007 |
+
S 53.4178 33.7138 44.5506
|
| 2008 |
+
S 53.7915 33.7727 44.4788
|
| 2009 |
+
S 54.0541 33.7216 44.3740
|
| 2010 |
+
S 54.0494 33.7072 44.2292
|
| 2011 |
+
S 54.0112 33.6814 44.0760
|
| 2012 |
+
S 53.9710 33.7012 43.9372
|
| 2013 |
+
S 53.9942 33.7133 43.8960
|
| 2014 |
+
S 53.9826 33.6601 43.8246
|
| 2015 |
+
S 53.9749 33.6731 43.6489
|
| 2016 |
+
S 53.9463 33.6675 43.6012
|
| 2017 |
+
S 53.9733 33.7322 43.5945
|
| 2018 |
+
S 54.0862 33.8206 43.4801
|
| 2019 |
+
S 54.1730 33.9459 43.3662
|
| 2020 |
+
S 54.1846 34.0655 43.2705
|
| 2021 |
+
S 54.2709 34.1908 43.1734
|
| 2022 |
+
S 54.2342 34.4173 43.1347
|
| 2023 |
+
S 54.2114 34.6771 43.0899
|
| 2024 |
+
S 54.0561 34.9582 43.0440
|
| 2025 |
+
S 53.9572 35.1204 42.9398
|
| 2026 |
+
S 53.9331 35.1670 42.7460
|
| 2027 |
+
S 53.6747 35.2341 42.6212
|
| 2028 |
+
S 53.4170 35.4227 42.5918
|
| 2029 |
+
S 53.2904 35.6573 42.6126
|
| 2030 |
+
S 53.1409 35.8335 42.6129
|
| 2031 |
+
S 53.0514 35.9598 42.5906
|
| 2032 |
+
S 53.0170 36.0923 42.4694
|
| 2033 |
+
S 52.9125 36.2689 42.4557
|
| 2034 |
+
S 52.9839 36.4198 42.4410
|
| 2035 |
+
S 52.9533 36.4716 42.4489
|
| 2036 |
+
S 52.9427 36.4068 42.4923
|
| 2037 |
+
S 52.9771 36.3324 42.6438
|
| 2038 |
+
S 52.9339 36.2158 42.6375
|
| 2039 |
+
S 53.0598 36.1349 42.5885
|
| 2040 |
+
S 53.1083 36.0805 42.6110
|
| 2041 |
+
S 53.1004 36.0991 42.5791
|
| 2042 |
+
S 53.0152 36.1468 42.5281
|
| 2043 |
+
S 52.9520 36.1726 42.5435
|
| 2044 |
+
S 53.0082 36.1924 42.5984
|
| 2045 |
+
S 52.9495 36.2753 42.5975
|
| 2046 |
+
S 52.9936 36.3358 42.6293
|
| 2047 |
+
S 53.0692 36.3680 42.6173
|
| 2048 |
+
S 53.0480 36.4286 42.6341
|
| 2049 |
+
S 53.0060 36.5154 42.6074
|
| 2050 |
+
S 53.0164 36.5338 42.5943
|
| 2051 |
+
S 53.0582 36.5636 42.6399
|
| 2052 |
+
S 52.9965 36.5699 42.6285
|
| 2053 |
+
S 52.9289 36.5846 42.4986
|
| 2054 |
+
S 52.9890 36.5268 42.3571
|
| 2055 |
+
S 52.9848 36.4147 42.1748
|
| 2056 |
+
S 52.9756 36.3861 42.0323
|
| 2057 |
+
S 52.9116 36.4883 41.9604
|
| 2058 |
+
S 52.9015 36.4684 41.8905
|
| 2059 |
+
S 52.9661 36.3986 41.8867
|
| 2060 |
+
S 52.9705 36.2711 41.9198
|
| 2061 |
+
S 52.9021 36.1548 41.9247
|
| 2062 |
+
S 52.8723 36.0654 41.8602
|
| 2063 |
+
S 52.8324 35.8942 41.7999
|
| 2064 |
+
S 52.7242 35.6342 41.6298
|
| 2065 |
+
S 52.6048 35.3405 41.5259
|
| 2066 |
+
S 52.4579 35.1295 41.4244
|
| 2067 |
+
S 52.3690 35.0311 41.3461
|
| 2068 |
+
S 52.2988 35.1533 41.1779
|
| 2069 |
+
S 52.3099 35.1604 41.0053
|
| 2070 |
+
S 52.3786 35.0965 41.0690
|
| 2071 |
+
S 52.2820 35.0607 41.1876
|
| 2072 |
+
S 52.1986 35.1182 41.1802
|
| 2073 |
+
S 52.1478 35.1884 41.1538
|
| 2074 |
+
S 52.1737 35.1802 41.1359
|
| 2075 |
+
S 52.2738 35.1183 41.1760
|
| 2076 |
+
S 52.3052 35.1540 41.1344
|
| 2077 |
+
S 52.3789 35.2802 41.1348
|
| 2078 |
+
S 52.5338 35.3308 41.2142
|
| 2079 |
+
S 52.6022 35.3054 41.2519
|
| 2080 |
+
S 52.5980 35.2756 41.2232
|
| 2081 |
+
S 52.6322 35.2927 41.2600
|
| 2082 |
+
S 52.6203 35.3173 41.2014
|
| 2083 |
+
S 52.5747 35.3202 41.2232
|
| 2084 |
+
S 52.6486 35.2900 41.2954
|
| 2085 |
+
S 52.7529 35.3067 41.3778
|
| 2086 |
+
S 52.7271 35.2590 41.3910
|
| 2087 |
+
S 52.6632 35.2367 41.3882
|
| 2088 |
+
S 52.6370 35.1993 41.3423
|
| 2089 |
+
S 52.6439 35.1458 41.3124
|
| 2090 |
+
S 52.6215 35.0738 41.3570
|
| 2091 |
+
S 52.5048 35.0787 41.3846
|
| 2092 |
+
S 52.3940 35.0424 41.3611
|
| 2093 |
+
S 52.2627 34.9412 41.3872
|
| 2094 |
+
S 52.1229 34.8380 41.4440
|
| 2095 |
+
S 52.0881 34.7400 41.4510
|
| 2096 |
+
S 52.0453 34.5812 41.4033
|
| 2097 |
+
S 51.8490 34.4865 41.3694
|
| 2098 |
+
S 51.7400 34.4521 41.3242
|
| 2099 |
+
S 51.5788 34.3482 41.2862
|
| 2100 |
+
S 51.3485 34.1189 41.2240
|
| 2101 |
+
S 51.1396 33.8759 41.1656
|
| 2102 |
+
S 50.9817 33.6512 41.0566
|
| 2103 |
+
S 50.9696 33.4815 40.9636
|
| 2104 |
+
S 51.0765 33.4218 40.9479
|
| 2105 |
+
S 51.1809 33.4631 40.9924
|
| 2106 |
+
S 51.2947 33.5479 41.0947
|
| 2107 |
+
S 51.2333 33.6139 41.1077
|
| 2108 |
+
S 51.1300 33.6036 41.0272
|
| 2109 |
+
S 51.1552 33.5712 40.9220
|
| 2110 |
+
S 51.2049 33.5759 40.8743
|
| 2111 |
+
S 51.2687 33.5493 40.8403
|
| 2112 |
+
S 51.2326 33.5200 40.7288
|
| 2113 |
+
S 51.1241 33.4236 40.6135
|
| 2114 |
+
S 51.0440 33.3000 40.5971
|
| 2115 |
+
S 51.0744 33.1685 40.6451
|
| 2116 |
+
S 51.1912 33.0667 40.7174
|
| 2117 |
+
S 51.2876 32.8998 40.8051
|
| 2118 |
+
S 51.3958 32.7511 40.8814
|
| 2119 |
+
S 51.3820 32.6358 40.9483
|
| 2120 |
+
S 51.3582 32.5383 41.0402
|
| 2121 |
+
S 51.3291 32.4707 41.1030
|
| 2122 |
+
S 51.2953 32.3734 41.1945
|
| 2123 |
+
S 51.2294 32.2744 41.2474
|
| 2124 |
+
S 51.2014 32.2009 41.1989
|
| 2125 |
+
S 51.2518 32.0671 41.2380
|
| 2126 |
+
S 51.3611 31.8389 41.3481
|
| 2127 |
+
S 51.5299 31.6562 41.4142
|
| 2128 |
+
S 51.7638 31.4854 41.4608
|
| 2129 |
+
S 51.8283 31.3103 41.5278
|
| 2130 |
+
S 51.7585 31.1612 41.6151
|
| 2131 |
+
S 51.6496 31.1156 41.7131
|
| 2132 |
+
S 51.5983 31.1228 41.7555
|
| 2133 |
+
S 51.5198 31.1573 41.8369
|
| 2134 |
+
S 51.3903 31.2475 41.8133
|
| 2135 |
+
S 51.2536 31.2527 41.8130
|
| 2136 |
+
S 51.2672 31.2842 41.8374
|
| 2137 |
+
S 51.3801 31.2703 41.7883
|
| 2138 |
+
S 51.5267 31.2217 41.8258
|
| 2139 |
+
S 51.6350 31.1330 41.8788
|
| 2140 |
+
S 51.6510 31.0623 41.9312
|
| 2141 |
+
S 51.5779 30.9481 41.9807
|
| 2142 |
+
S 51.4286 30.8863 41.9836
|
| 2143 |
+
S 51.3231 30.8157 41.8757
|
| 2144 |
+
S 51.2021 30.7677 41.8243
|
| 2145 |
+
S 51.1503 30.6801 41.8334
|
| 2146 |
+
S 51.1359 30.5847 41.7552
|
| 2147 |
+
S 51.1846 30.4208 41.7606
|
| 2148 |
+
S 51.2016 30.2926 41.8708
|
| 2149 |
+
S 51.1591 30.2431 41.8558
|
| 2150 |
+
S 51.0943 30.2697 41.7648
|
| 2151 |
+
S 51.0467 30.2554 41.6262
|
| 2152 |
+
S 51.0373 30.2255 41.4362
|
| 2153 |
+
S 50.9939 30.2399 41.2670
|
| 2154 |
+
S 50.9919 30.2375 41.1477
|
| 2155 |
+
S 50.9059 30.2361 41.1512
|
| 2156 |
+
S 50.7227 30.2582 41.2068
|
| 2157 |
+
S 50.5369 30.2526 41.2846
|
| 2158 |
+
S 50.3137 30.2576 41.4145
|
| 2159 |
+
S 50.1406 30.2384 41.5824
|
| 2160 |
+
S 49.9658 30.2418 41.7321
|
| 2161 |
+
S 49.8825 30.2583 41.8150
|
| 2162 |
+
S 49.8941 30.2366 41.9520
|
| 2163 |
+
S 49.9107 30.2501 42.0776
|
| 2164 |
+
S 50.0721 30.2558 42.3048
|
| 2165 |
+
S 50.2091 30.2496 42.6226
|
| 2166 |
+
S 50.1452 30.2505 42.9292
|
| 2167 |
+
S 50.0900 30.2518 43.1362
|
| 2168 |
+
S 50.1123 30.2202 43.3615
|
| 2169 |
+
S 50.0206 30.2998 43.5380
|
| 2170 |
+
S 50.0690 30.3244 43.6956
|
| 2171 |
+
S 50.1797 30.3677 43.8094
|
| 2172 |
+
S 50.3175 30.3580 43.9299
|
| 2173 |
+
S 50.4546 30.2714 44.0160
|
| 2174 |
+
S 50.5947 30.2759 43.9783
|
| 2175 |
+
S 50.7559 30.3348 43.8672
|
| 2176 |
+
S 50.9115 30.3494 43.8545
|
| 2177 |
+
S 51.0495 30.2649 43.7827
|
| 2178 |
+
S 51.0166 30.3211 43.7571
|
| 2179 |
+
S 50.9254 30.4236 43.7530
|
| 2180 |
+
S 50.7695 30.4442 43.7865
|
| 2181 |
+
S 50.6946 30.4784 43.9041
|
| 2182 |
+
S 50.7282 30.4899 44.0971
|
| 2183 |
+
S 50.8761 30.6388 44.3614
|
| 2184 |
+
S 51.0596 30.8386 44.6286
|
| 2185 |
+
S 51.0206 31.1020 44.8150
|
| 2186 |
+
S 50.9415 31.3663 44.8989
|
| 2187 |
+
S 51.0244 31.5588 44.9800
|
| 2188 |
+
S 51.0003 31.6166 44.9777
|
| 2189 |
+
S 51.0163 31.6225 44.9796
|
| 2190 |
+
S 51.0261 31.7220 44.9837
|
| 2191 |
+
S 50.9472 31.7858 44.9512
|
| 2192 |
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S 50.9854 31.9142 44.8914
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| 2549 |
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| 2550 |
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| 2551 |
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|
| 2552 |
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|
1ohr_ligand_native_785/MCpath50.xyz
ADDED
|
@@ -0,0 +1,468 @@
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|
| 1 |
+
466
|
| 2 |
+
466
|
| 3 |
+
S 51.9321 42.0736 38.1026
|
| 4 |
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S 51.9306 42.0699 38.1421
|
| 5 |
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S 51.8738 42.0525 38.1265
|
| 6 |
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S 51.8399 42.0603 38.1379
|
| 7 |
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S 51.7974 42.1118 38.1278
|
| 8 |
+
S 51.7456 42.2263 38.1052
|
| 9 |
+
S 51.7287 42.3231 38.0688
|
| 10 |
+
S 51.7662 42.3247 38.0715
|
| 11 |
+
S 51.8337 42.2534 38.0240
|
| 12 |
+
S 51.8611 42.2370 37.9692
|
| 13 |
+
S 51.9188 42.3323 37.9166
|
| 14 |
+
S 51.9253 42.4162 37.9271
|
| 15 |
+
S 51.9034 42.3681 37.9388
|
| 16 |
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S 51.9099 42.3317 37.8663
|
| 17 |
+
S 51.8215 42.3518 37.7133
|
| 18 |
+
S 51.7137 42.3866 37.6777
|
| 19 |
+
S 51.6604 42.4439 37.7070
|
| 20 |
+
S 51.6763 42.4782 37.6576
|
| 21 |
+
S 51.7014 42.4943 37.6896
|
| 22 |
+
S 51.7333 42.4906 37.7110
|
| 23 |
+
S 51.7309 42.3954 37.6588
|
| 24 |
+
S 51.6407 42.3370 37.6046
|
| 25 |
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S 51.6326 42.3836 37.5629
|
| 26 |
+
S 51.6737 42.4250 37.6075
|
| 27 |
+
S 51.6693 42.4777 37.6661
|
| 28 |
+
S 51.5889 42.5196 37.6973
|
| 29 |
+
S 51.6100 42.4955 37.6854
|
| 30 |
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S 51.6081 42.4890 37.5979
|
| 31 |
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S 51.5828 42.5294 37.5158
|
| 32 |
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S 51.5891 42.5679 37.4424
|
| 33 |
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S 51.5526 42.6168 37.3905
|
| 34 |
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S 51.4114 42.6067 37.3746
|
| 35 |
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S 51.3007 42.6187 37.3986
|
| 36 |
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S 51.3133 42.6603 37.3925
|
| 37 |
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S 51.3461 42.7246 37.3905
|
| 38 |
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S 51.4364 42.6872 37.4090
|
| 39 |
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S 51.4496 42.6427 37.3446
|
| 40 |
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S 51.3766 42.7059 37.2513
|
| 41 |
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S 51.2956 42.7270 37.2735
|
| 42 |
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S 51.2139 42.7129 37.2833
|
| 43 |
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S 51.1552 42.7498 37.3364
|
| 44 |
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S 51.2060 42.7453 37.4360
|
| 45 |
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S 51.2434 42.6133 37.4058
|
| 46 |
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S 51.2623 42.5594 37.4779
|
| 47 |
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S 51.3143 42.6495 37.5530
|
| 48 |
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S 51.2506 42.7176 37.5919
|
| 49 |
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S 51.1742 42.6451 37.5251
|
| 50 |
+
S 51.1528 42.5728 37.5139
|
| 51 |
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S 51.1839 42.5848 37.5841
|
| 52 |
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S 51.1990 42.5520 37.6796
|
| 53 |
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S 51.1822 42.5268 37.7397
|
| 54 |
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S 51.1298 42.5276 37.6786
|
| 55 |
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S 51.0902 42.5525 37.5182
|
| 56 |
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S 51.1359 42.5456 37.3745
|
| 57 |
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S 51.2278 42.6224 37.3897
|
| 58 |
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S 51.3927 42.6829 37.3027
|
| 59 |
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S 51.5162 42.7576 37.2012
|
| 60 |
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S 51.5735 42.8453 37.1823
|
| 61 |
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S 51.6326 42.8203 37.1839
|
| 62 |
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S 51.6758 42.7956 37.2353
|
| 63 |
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S 51.7137 42.7192 37.3055
|
| 64 |
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S 51.6835 42.6063 37.3634
|
| 65 |
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S 51.5437 42.5166 37.4556
|
| 66 |
+
S 51.5107 42.4601 37.5233
|
| 67 |
+
S 51.5235 42.4809 37.5142
|
| 68 |
+
S 51.5271 42.4327 37.5029
|
| 69 |
+
S 51.5333 42.3569 37.4561
|
| 70 |
+
S 51.4801 42.2512 37.4095
|
| 71 |
+
S 51.3690 42.2476 37.4486
|
| 72 |
+
S 51.2980 42.3072 37.5334
|
| 73 |
+
S 51.2195 42.4114 37.5797
|
| 74 |
+
S 51.2105 42.4396 37.5517
|
| 75 |
+
S 51.1918 42.5019 37.4929
|
| 76 |
+
S 51.2020 42.5516 37.5413
|
| 77 |
+
S 51.2600 42.6085 37.6145
|
| 78 |
+
S 51.3738 42.5823 37.5846
|
| 79 |
+
S 51.4097 42.4686 37.5469
|
| 80 |
+
S 51.3448 42.3978 37.5652
|
| 81 |
+
S 51.3372 42.4348 37.6181
|
| 82 |
+
S 51.3750 42.5040 37.6308
|
| 83 |
+
S 51.4142 42.5805 37.5729
|
| 84 |
+
S 51.3901 42.5768 37.5517
|
| 85 |
+
S 51.3653 42.5332 37.5168
|
| 86 |
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S 51.3920 42.5031 37.5565
|
| 87 |
+
S 51.4164 42.5812 37.6075
|
| 88 |
+
S 51.4133 42.6165 37.5635
|
| 89 |
+
S 51.3742 42.5873 37.5350
|
| 90 |
+
S 51.3817 42.5349 37.6440
|
| 91 |
+
S 51.4377 42.5278 37.7324
|
| 92 |
+
S 51.5003 42.4872 37.7840
|
| 93 |
+
S 51.4742 42.4219 37.7694
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| 409 |
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S 52.8535 32.5018 42.6451
|
| 410 |
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S 52.9481 32.6050 42.7690
|
| 411 |
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S 53.0636 32.6319 42.7353
|
| 412 |
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S 53.1938 32.6321 42.7234
|
| 413 |
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S 53.3502 32.7043 42.7194
|
| 414 |
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S 53.5147 32.8187 42.7541
|
| 415 |
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S 53.6237 32.8983 42.7119
|
| 416 |
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S 53.6785 32.9222 42.6606
|
| 417 |
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S 53.7713 32.9451 42.6361
|
| 418 |
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S 53.8484 32.9390 42.6127
|
| 419 |
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S 53.7809 32.9260 42.6227
|
| 420 |
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S 53.7021 32.8996 42.5797
|
| 421 |
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S 53.6198 32.8224 42.4982
|
| 422 |
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S 53.6005 32.6960 42.3641
|
| 423 |
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S 53.5695 32.5643 42.2204
|
| 424 |
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S 53.5511 32.4903 42.1483
|
| 425 |
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S 53.5770 32.3741 42.1216
|
| 426 |
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S 53.6234 32.3487 42.1269
|
| 427 |
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S 53.7430 32.3537 42.0935
|
| 428 |
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S 53.8658 32.3648 42.0275
|
| 429 |
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S 53.9567 32.4019 41.9389
|
| 430 |
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S 54.0984 32.4757 41.8902
|
| 431 |
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S 54.2521 32.5534 41.8521
|
| 432 |
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S 54.3734 32.6154 41.7473
|
| 433 |
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S 54.4491 32.7139 41.6506
|
| 434 |
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S 54.5170 32.8194 41.5271
|
| 435 |
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S 54.4453 32.9394 41.5145
|
| 436 |
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S 54.3732 33.0504 41.5716
|
| 437 |
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S 54.2547 33.0844 41.5986
|
| 438 |
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S 54.2287 33.1134 41.5760
|
| 439 |
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S 54.2280 33.0577 41.5426
|
| 440 |
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S 54.3175 32.9903 41.5551
|
| 441 |
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S 54.4319 32.8974 41.5724
|
| 442 |
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S 54.5689 32.7161 41.6203
|
| 443 |
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S 54.6754 32.5954 41.6260
|
| 444 |
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S 54.6752 32.5317 41.5883
|
| 445 |
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S 54.6048 32.5126 41.5488
|
| 446 |
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S 54.5409 32.4515 41.4957
|
| 447 |
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S 54.5116 32.4360 41.5831
|
| 448 |
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S 54.4679 32.4562 41.6504
|
| 449 |
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S 54.4570 32.4915 41.6516
|
| 450 |
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S 54.5452 32.5142 41.6876
|
| 451 |
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S 54.6742 32.4492 41.7308
|
| 452 |
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S 54.8153 32.4107 41.7030
|
| 453 |
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S 54.8775 32.3627 41.6992
|
| 454 |
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S 54.8636 32.3694 41.7014
|
| 455 |
+
S 54.8525 32.3912 41.7803
|
| 456 |
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S 54.7859 32.3649 41.7875
|
| 457 |
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S 54.7246 32.2777 41.6958
|
| 458 |
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S 54.7078 32.2423 41.6737
|
| 459 |
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S 54.6716 32.2681 41.7639
|
| 460 |
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S 54.6099 32.2380 41.8069
|
| 461 |
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S 54.4362 32.1698 41.8100
|
| 462 |
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S 54.3009 32.0073 41.8410
|
| 463 |
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S 54.2713 31.7065 41.7946
|
| 464 |
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S 54.3219 31.3197 41.7805
|
| 465 |
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S 54.3354 31.0136 41.8887
|
| 466 |
+
S 54.3033 30.7334 41.9672
|
| 467 |
+
S 54.1871 30.4364 42.0221
|
| 468 |
+
S 54.0795 30.1997 42.1361
|
1ohr_ligand_native_785/MCpath6.xyz
ADDED
|
@@ -0,0 +1,521 @@
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|
| 1 |
+
519
|
| 2 |
+
519
|
| 3 |
+
S 51.7011 42.4391 38.0768
|
| 4 |
+
S 51.7175 42.3329 38.0623
|
| 5 |
+
S 51.7562 42.2268 37.9952
|
| 6 |
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S 51.8352 42.2020 38.0287
|
| 7 |
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S 51.8432 42.2126 38.0671
|
| 8 |
+
S 51.8031 42.2731 38.0722
|
| 9 |
+
S 51.7020 42.3513 38.0781
|
| 10 |
+
S 51.5987 42.4555 38.0241
|
| 11 |
+
S 51.6050 42.5447 38.0179
|
| 12 |
+
S 51.6169 42.5637 37.9714
|
| 13 |
+
S 51.5917 42.6004 37.9331
|
| 14 |
+
S 51.5835 42.5648 37.9005
|
| 15 |
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S 51.5801 42.4981 37.8414
|
| 16 |
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S 51.5616 42.5308 37.7911
|
| 17 |
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S 51.5688 42.5689 37.7793
|
| 18 |
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S 51.5720 42.5272 37.7531
|
| 19 |
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S 51.5706 42.5041 37.7123
|
| 20 |
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S 51.5596 42.5100 37.6400
|
| 21 |
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S 51.5551 42.5287 37.6307
|
| 22 |
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S 51.5259 42.5122 37.6404
|
| 23 |
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S 51.4208 42.5309 37.6545
|
| 24 |
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S 51.3514 42.4788 37.6592
|
| 25 |
+
S 51.3635 42.4499 37.6859
|
| 26 |
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S 51.3970 42.4635 37.6678
|
| 27 |
+
S 51.3855 42.5031 37.5621
|
| 28 |
+
S 51.4250 42.5276 37.5013
|
| 29 |
+
S 51.4679 42.6068 37.4748
|
| 30 |
+
S 51.5243 42.7542 37.4272
|
| 31 |
+
S 51.5788 42.8392 37.3532
|
| 32 |
+
S 51.6517 42.9072 37.3466
|
| 33 |
+
S 51.6601 42.9819 37.3618
|
| 34 |
+
S 51.7065 43.1767 37.3216
|
| 35 |
+
S 51.6755 43.3973 37.2916
|
| 36 |
+
S 51.6012 43.6241 37.2838
|
| 37 |
+
S 51.5235 43.8582 37.1959
|
| 38 |
+
S 51.5167 44.0909 37.2065
|
| 39 |
+
S 51.4516 44.2036 37.3248
|
| 40 |
+
S 51.3914 44.2128 37.3587
|
| 41 |
+
S 51.3703 44.1186 37.3720
|
| 42 |
+
S 51.2633 43.9357 37.3824
|
| 43 |
+
S 51.1838 43.7935 37.4262
|
| 44 |
+
S 51.2178 43.7103 37.4885
|
| 45 |
+
S 51.2191 43.6908 37.5629
|
| 46 |
+
S 51.1910 43.6684 37.5518
|
| 47 |
+
S 51.2042 43.6182 37.5495
|
| 48 |
+
S 51.2467 43.6000 37.6021
|
| 49 |
+
S 51.2361 43.6562 37.6083
|
| 50 |
+
S 51.2511 43.7548 37.5674
|
| 51 |
+
S 51.3131 43.8410 37.5422
|
| 52 |
+
S 51.3225 43.9472 37.4781
|
| 53 |
+
S 51.3526 43.9366 37.4012
|
| 54 |
+
S 51.4534 43.9888 37.3735
|
| 55 |
+
S 51.5429 44.1354 37.4074
|
| 56 |
+
S 51.5726 44.2392 37.3837
|
| 57 |
+
S 51.5737 44.3753 37.4343
|
| 58 |
+
S 51.6415 44.5090 37.4165
|
| 59 |
+
S 51.7796 44.5772 37.3079
|
| 60 |
+
S 51.9024 44.7259 37.3581
|
| 61 |
+
S 52.0903 44.9161 37.3717
|
| 62 |
+
S 52.3411 44.9648 37.3287
|
| 63 |
+
S 52.4268 44.9506 37.3002
|
| 64 |
+
S 52.4209 44.8786 37.2469
|
| 65 |
+
S 52.4679 44.7987 37.2006
|
| 66 |
+
S 52.5444 44.8303 37.2009
|
| 67 |
+
S 52.6442 44.8298 37.1912
|
| 68 |
+
S 52.7885 44.7417 37.2335
|
| 69 |
+
S 52.8745 44.6470 37.2236
|
| 70 |
+
S 52.9343 44.5420 37.2419
|
| 71 |
+
S 52.9338 44.3882 37.3437
|
| 72 |
+
S 52.8317 44.2561 37.4422
|
| 73 |
+
S 52.7618 44.2381 37.6046
|
| 74 |
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|
1ohr_ligand_native_785/MCpath7.xyz
ADDED
|
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| 1 |
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153
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| 2 |
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153
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| 3 |
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| 19 |
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| 20 |
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| 23 |
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| 24 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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S 52.3417 45.7582 37.0449
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 106 |
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| 109 |
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| 110 |
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| 112 |
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| 113 |
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| 116 |
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| 120 |
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| 121 |
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| 122 |
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| 123 |
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| 127 |
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| 128 |
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1ohr_ligand_native_785/MCpath8.xyz
ADDED
|
@@ -0,0 +1,252 @@
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|
| 1 |
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250
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| 2 |
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250
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| 3 |
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| 4 |
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| 19 |
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| 20 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 200 |
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S 50.2407 50.6100 31.5444
|
| 201 |
+
S 50.2083 50.6463 31.3757
|
| 202 |
+
S 50.2466 50.6855 31.1657
|
| 203 |
+
S 50.3095 50.6324 31.0753
|
| 204 |
+
S 50.3927 50.5383 31.0391
|
| 205 |
+
S 50.4044 50.4965 31.0323
|
| 206 |
+
S 50.4069 50.4072 31.0018
|
| 207 |
+
S 50.4677 50.3561 30.9928
|
| 208 |
+
S 50.6320 50.2993 30.9896
|
| 209 |
+
S 50.8587 50.2377 30.9707
|
| 210 |
+
S 51.0556 50.1509 30.9501
|
| 211 |
+
S 51.2515 49.9980 30.9677
|
| 212 |
+
S 51.3926 49.9715 31.0045
|
| 213 |
+
S 51.4919 49.9761 30.9763
|
| 214 |
+
S 51.6127 49.9559 30.9340
|
| 215 |
+
S 51.6752 49.9615 30.9550
|
| 216 |
+
S 51.7415 49.8794 31.0138
|
| 217 |
+
S 51.7717 49.7677 31.0744
|
| 218 |
+
S 51.7370 49.6086 31.0815
|
| 219 |
+
S 51.6886 49.4506 31.1002
|
| 220 |
+
S 51.6324 49.2912 31.1511
|
| 221 |
+
S 51.5860 49.1809 31.1579
|
| 222 |
+
S 51.5872 49.0789 31.1152
|
| 223 |
+
S 51.6285 48.9550 31.0239
|
| 224 |
+
S 51.7312 48.8446 30.8724
|
| 225 |
+
S 51.7646 48.7550 30.7520
|
| 226 |
+
S 51.7151 48.6823 30.7112
|
| 227 |
+
S 51.6770 48.5975 30.7519
|
| 228 |
+
S 51.6532 48.5281 30.6873
|
| 229 |
+
S 51.5911 48.4776 30.6599
|
| 230 |
+
S 51.5181 48.3585 30.6297
|
| 231 |
+
S 51.4340 48.2707 30.6354
|
| 232 |
+
S 51.3908 48.1151 30.6513
|
| 233 |
+
S 51.4268 47.9867 30.6359
|
| 234 |
+
S 51.4318 47.9720 30.6101
|
| 235 |
+
S 51.4777 47.9769 30.6438
|
| 236 |
+
S 51.4781 48.0735 30.6973
|
| 237 |
+
S 51.4561 48.1330 30.6696
|
| 238 |
+
S 51.4566 48.1175 30.6694
|
| 239 |
+
S 51.4806 48.1629 30.6209
|
| 240 |
+
S 51.5418 48.1627 30.5504
|
| 241 |
+
S 51.5957 48.1001 30.4671
|
| 242 |
+
S 51.6621 48.1396 30.4467
|
| 243 |
+
S 51.7190 48.1502 30.3773
|
| 244 |
+
S 51.7429 48.1290 30.3578
|
| 245 |
+
S 51.6783 48.0873 30.2804
|
| 246 |
+
S 51.5608 48.0978 30.1968
|
| 247 |
+
S 51.4610 48.1306 30.1795
|
| 248 |
+
S 51.3943 48.1788 30.1152
|
| 249 |
+
S 51.4128 48.2649 29.9983
|
| 250 |
+
S 51.3895 48.3776 29.8012
|
| 251 |
+
S 51.3009 48.6207 29.6324
|
| 252 |
+
S 51.1902 48.8641 29.4546
|