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- .gitattributes +50 -0
- 1clu_ligand_native_198/MCpath1.xyz +218 -0
- 1clu_ligand_native_198/MCpath10.xyz +200 -0
- 1clu_ligand_native_198/MCpath11.xyz +137 -0
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- 1clu_ligand_native_198/MCpath18.xyz +228 -0
- 1clu_ligand_native_198/MCpath19.xyz +69 -0
- 1clu_ligand_native_198/MCpath2.xyz +126 -0
- 1clu_ligand_native_198/MCpath20.xyz +482 -0
- 1clu_ligand_native_198/MCpath21.xyz +324 -0
- 1clu_ligand_native_198/MCpath22.xyz +164 -0
- 1clu_ligand_native_198/MCpath23.xyz +105 -0
- 1clu_ligand_native_198/MCpath24.xyz +178 -0
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- 1clu_ligand_native_198/MCpath26.xyz +279 -0
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- 1clu_ligand_native_198/MCpath28.xyz +135 -0
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- 1clu_ligand_native_198/MCpath33.xyz +176 -0
- 1clu_ligand_native_198/MCpath34.xyz +184 -0
- 1clu_ligand_native_198/MCpath35.xyz +242 -0
- 1clu_ligand_native_198/MCpath36.xyz +130 -0
- 1clu_ligand_native_198/MCpath37.xyz +143 -0
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- 1clu_ligand_native_198/MCpath40.xyz +118 -0
- 1clu_ligand_native_198/MCpath41.xyz +80 -0
- 1clu_ligand_native_198/MCpath42.xyz +90 -0
- 1clu_ligand_native_198/MCpath43.xyz +73 -0
- 1clu_ligand_native_198/MCpath44.xyz +125 -0
- 1clu_ligand_native_198/MCpath45.xyz +425 -0
- 1clu_ligand_native_198/MCpath46.xyz +90 -0
- 1clu_ligand_native_198/MCpath47.xyz +142 -0
- 1clu_ligand_native_198/MCpath48.xyz +135 -0
- 1clu_ligand_native_198/MCpath49.xyz +146 -0
- 1clu_ligand_native_198/MCpath5.xyz +190 -0
- 1clu_ligand_native_198/MCpath50.xyz +107 -0
- 1clu_ligand_native_198/MCpath6.xyz +193 -0
- 1clu_ligand_native_198/MCpath7.xyz +200 -0
- 1clu_ligand_native_198/MCpath8.xyz +177 -0
.gitattributes
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@@ -107,3 +107,53 @@ Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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1clu_ligand_native_198/MCpath1.xyz
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1clu_ligand_native_198/MCpath10.xyz
ADDED
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| 1 |
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198
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| 106 |
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| 107 |
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| 108 |
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| 114 |
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| 115 |
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| 128 |
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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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| 147 |
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| 177 |
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| 178 |
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| 179 |
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| 180 |
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| 181 |
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| 182 |
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| 183 |
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| 184 |
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| 185 |
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| 186 |
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| 187 |
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| 188 |
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| 189 |
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| 190 |
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| 191 |
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|
| 192 |
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| 193 |
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| 194 |
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| 195 |
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| 196 |
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| 198 |
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| 199 |
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|
| 200 |
+
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|
1clu_ligand_native_198/MCpath11.xyz
ADDED
|
@@ -0,0 +1,137 @@
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| 1 |
+
135
|
| 2 |
+
135
|
| 3 |
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| 4 |
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| 27 |
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| 28 |
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| 29 |
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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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| 53 |
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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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| 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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| 86 |
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| 87 |
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| 88 |
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| 89 |
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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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| 110 |
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| 123 |
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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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|
1clu_ligand_native_198/MCpath12.xyz
ADDED
|
@@ -0,0 +1,89 @@
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| 3 |
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S 46.5945 51.4901 55.8118
|
| 4 |
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S 46.5395 51.4936 55.8498
|
| 5 |
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S 46.5702 51.4873 55.8427
|
| 6 |
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S 46.6236 51.5013 55.8336
|
| 7 |
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|
| 8 |
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S 46.7636 51.5975 55.8573
|
| 9 |
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S 46.7601 51.5754 55.8563
|
| 10 |
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|
| 11 |
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S 46.6900 51.4257 55.9144
|
| 12 |
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S 46.6540 51.3364 55.9759
|
| 13 |
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S 46.5476 51.3465 55.9983
|
| 14 |
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S 46.5109 51.3398 56.0041
|
| 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 46.5981 51.4023 56.3320
|
| 24 |
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|
| 25 |
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S 46.4712 51.4211 56.2173
|
| 26 |
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S 46.5390 51.4341 56.2049
|
| 27 |
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S 46.5164 51.4444 56.1895
|
| 28 |
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S 46.4306 51.4124 56.1549
|
| 29 |
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S 46.4203 51.4155 56.1418
|
| 30 |
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S 46.4332 51.3905 56.1554
|
| 31 |
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S 46.4328 51.3219 56.1952
|
| 32 |
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S 46.4116 51.2374 56.2215
|
| 33 |
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S 46.5048 51.3023 56.2447
|
| 34 |
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S 46.4988 51.3414 56.3393
|
| 35 |
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S 46.4528 51.4513 56.3797
|
| 36 |
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S 46.4299 51.4640 56.4426
|
| 37 |
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S 46.3952 51.5035 56.4860
|
| 38 |
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S 46.4328 51.5811 56.6271
|
| 39 |
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S 46.5627 51.5913 56.6266
|
| 40 |
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S 46.6333 51.5742 56.5664
|
| 41 |
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S 46.7200 51.4615 56.5122
|
| 42 |
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S 46.7811 51.4746 56.5154
|
| 43 |
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S 46.7468 51.3884 56.4669
|
| 44 |
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S 46.6241 51.3399 56.4424
|
| 45 |
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|
| 46 |
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|
| 47 |
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S 46.6953 51.2472 56.3142
|
| 48 |
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|
| 49 |
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|
| 50 |
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S 46.6374 51.2348 56.3696
|
| 51 |
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|
| 52 |
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S 46.6562 51.2659 56.4763
|
| 53 |
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S 46.7087 51.3441 56.5301
|
| 54 |
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S 46.7251 51.3461 56.5073
|
| 55 |
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S 46.7092 51.3405 56.5014
|
| 56 |
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S 46.6656 51.3562 56.4579
|
| 57 |
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S 46.6749 51.3401 56.4915
|
| 58 |
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S 46.7090 51.3510 56.4944
|
| 59 |
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S 46.6582 51.3787 56.4805
|
| 60 |
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S 46.6003 51.3514 56.4562
|
| 61 |
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S 46.7028 51.4651 56.4680
|
| 62 |
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S 46.7957 51.5566 56.5040
|
| 63 |
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S 46.8719 51.5408 56.5236
|
| 64 |
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S 46.9166 51.4840 56.5203
|
| 65 |
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S 47.1229 51.4705 56.4408
|
| 66 |
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S 47.3886 51.5123 56.3277
|
| 67 |
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S 47.6385 51.5785 56.2410
|
| 68 |
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S 47.8541 51.5416 56.1556
|
| 69 |
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S 48.0372 51.5105 56.1146
|
| 70 |
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S 48.2470 51.5241 56.1119
|
| 71 |
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S 48.3749 51.5425 56.1115
|
| 72 |
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S 48.4568 51.5500 56.1766
|
| 73 |
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S 48.5495 51.5920 56.1812
|
| 74 |
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S 48.6153 51.5788 56.1661
|
| 75 |
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S 48.7227 51.5627 56.1367
|
| 76 |
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S 48.8587 51.5273 56.1711
|
| 77 |
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S 48.8190 51.5460 56.1815
|
| 78 |
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S 48.7152 51.5845 56.2198
|
| 79 |
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S 48.5985 51.6289 56.1016
|
| 80 |
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S 48.5770 51.6630 56.0564
|
| 81 |
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S 48.6586 51.6561 56.0935
|
| 82 |
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S 48.7875 51.6381 56.1308
|
| 83 |
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S 48.8778 51.5838 56.2646
|
| 84 |
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S 48.8083 51.6188 56.3203
|
| 85 |
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S 48.7658 51.5871 56.2715
|
| 86 |
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S 48.7563 51.5009 56.2793
|
| 87 |
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S 48.7857 51.4208 56.2482
|
| 88 |
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S 48.8316 51.4493 56.2476
|
| 89 |
+
S 48.8554 51.3977 56.3064
|
1clu_ligand_native_198/MCpath13.xyz
ADDED
|
@@ -0,0 +1,80 @@
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|
|
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|
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|
|
|
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|
|
|
|
|
|
| 1 |
+
78
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| 2 |
+
78
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| 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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| 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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S 46.6303 51.4228 55.6980
|
| 20 |
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S 46.6497 51.4287 55.6717
|
| 21 |
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S 46.6779 51.4779 55.6175
|
| 22 |
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|
| 23 |
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S 46.7009 51.5529 55.6748
|
| 24 |
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S 46.7205 51.5675 55.7058
|
| 25 |
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S 46.7751 51.5501 55.6585
|
| 26 |
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S 46.8140 51.5650 55.6706
|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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S 46.8341 51.4941 55.5886
|
| 31 |
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S 46.8536 51.5348 55.6465
|
| 32 |
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S 46.8543 51.5414 55.6849
|
| 33 |
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S 46.9238 51.5243 55.6833
|
| 34 |
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S 47.0812 51.5244 55.6420
|
| 35 |
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S 47.2531 51.4523 55.6878
|
| 36 |
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S 47.4514 51.4447 55.6914
|
| 37 |
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S 47.5811 51.4539 55.5953
|
| 38 |
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S 47.6842 51.3761 55.5777
|
| 39 |
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S 47.6932 51.3624 55.5186
|
| 40 |
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S 47.7740 51.4122 55.5015
|
| 41 |
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S 47.8335 51.4746 55.5421
|
| 42 |
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|
| 43 |
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|
| 44 |
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S 47.8179 51.3654 55.8162
|
| 45 |
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S 47.7576 51.4049 55.9272
|
| 46 |
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|
| 47 |
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S 47.7886 51.7043 56.1555
|
| 48 |
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S 47.8126 51.7177 56.2426
|
| 49 |
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S 47.7732 51.7194 56.2917
|
| 50 |
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S 47.6974 51.7366 56.3443
|
| 51 |
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S 47.5849 51.7437 56.4030
|
| 52 |
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S 47.5402 51.7468 56.4887
|
| 53 |
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|
| 54 |
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S 47.6984 51.7407 56.4925
|
| 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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S 47.3497 51.3043 56.5526
|
| 63 |
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S 47.4167 51.3417 56.4649
|
| 64 |
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S 47.4370 51.3353 56.4645
|
| 65 |
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S 47.4553 51.3655 56.5312
|
| 66 |
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S 47.5465 51.4295 56.5952
|
| 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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S 47.4337 51.5276 57.4440
|
| 78 |
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S 47.4392 51.4985 57.5945
|
| 79 |
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S 47.4271 51.5404 57.6644
|
| 80 |
+
S 47.4600 51.5949 57.7557
|
1clu_ligand_native_198/MCpath14.xyz
ADDED
|
@@ -0,0 +1,174 @@
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|
| 1 |
+
172
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| 2 |
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172
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| 3 |
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| 4 |
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| 8 |
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| 14 |
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| 15 |
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| 17 |
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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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S 46.6917 52.3620 56.4154
|
| 43 |
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S 46.6646 52.3412 56.4696
|
| 44 |
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S 46.6574 52.3093 56.4290
|
| 45 |
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| 46 |
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|
| 47 |
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S 46.4282 52.2152 56.3461
|
| 48 |
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S 46.4191 52.1800 56.3553
|
| 49 |
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S 46.4000 52.2384 56.3038
|
| 50 |
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S 46.3681 52.3383 56.3194
|
| 51 |
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|
| 52 |
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S 46.3585 52.3586 56.3778
|
| 53 |
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S 46.4106 52.3808 56.4400
|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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S 46.5850 52.4104 56.4389
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| 58 |
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S 46.5984 52.4529 56.3966
|
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1clu_ligand_native_198/MCpath15.xyz
ADDED
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@@ -0,0 +1,175 @@
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| 1 |
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173
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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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| 146 |
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| 147 |
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| 148 |
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| 150 |
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| 151 |
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| 152 |
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|
| 153 |
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S 46.5121 54.2885 58.8151
|
| 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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| 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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| 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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| 173 |
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| 174 |
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|
| 175 |
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|
1clu_ligand_native_198/MCpath16.xyz
ADDED
|
@@ -0,0 +1,131 @@
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| 1 |
+
129
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| 2 |
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129
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| 3 |
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| 4 |
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| 32 |
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| 33 |
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| 34 |
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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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| 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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| 130 |
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| 131 |
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1clu_ligand_native_198/MCpath17.xyz
ADDED
|
@@ -0,0 +1,226 @@
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| 1 |
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224
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| 2 |
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224
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| 3 |
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| 19 |
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| 21 |
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|
1clu_ligand_native_198/MCpath18.xyz
ADDED
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| 1 |
+
226
|
| 2 |
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226
|
| 3 |
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| 4 |
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| 5 |
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| 10 |
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| 14 |
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| 17 |
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| 18 |
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| 19 |
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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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S 46.3546 52.2558 56.2882
|
| 30 |
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| 210 |
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| 218 |
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| 219 |
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| 220 |
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| 222 |
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| 225 |
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| 226 |
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| 227 |
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|
| 228 |
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|
1clu_ligand_native_198/MCpath19.xyz
ADDED
|
@@ -0,0 +1,69 @@
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| 1 |
+
67
|
| 2 |
+
67
|
| 3 |
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|
| 4 |
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| 7 |
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| 8 |
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|
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|
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|
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|
| 13 |
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|
| 14 |
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|
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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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S 46.7548 52.0434 56.1552
|
| 25 |
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|
| 26 |
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S 46.6795 52.1996 56.2138
|
| 27 |
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S 46.6382 52.1894 56.3060
|
| 28 |
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S 46.6033 52.1211 56.3639
|
| 29 |
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S 46.6218 52.1712 56.3703
|
| 30 |
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S 46.6840 52.1874 56.3274
|
| 31 |
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S 46.7967 52.1929 56.3098
|
| 32 |
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S 46.8755 52.2249 56.3427
|
| 33 |
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S 46.8304 52.2388 56.4052
|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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S 46.7053 52.3034 56.4020
|
| 38 |
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S 46.7344 52.2664 56.3997
|
| 39 |
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S 46.7812 52.1948 56.4219
|
| 40 |
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S 46.7407 52.1495 56.4926
|
| 41 |
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S 46.7087 52.1839 56.5546
|
| 42 |
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S 46.6765 52.2126 56.5677
|
| 43 |
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S 46.6113 52.1898 56.5181
|
| 44 |
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S 46.5466 52.1760 56.4362
|
| 45 |
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S 46.4784 52.1731 56.3540
|
| 46 |
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S 46.4591 52.1557 56.3343
|
| 47 |
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S 46.4432 52.2820 56.3972
|
| 48 |
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S 46.4025 52.3652 56.4912
|
| 49 |
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S 46.3158 52.4758 56.5449
|
| 50 |
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S 46.2919 52.5023 56.4655
|
| 51 |
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S 46.2734 52.4601 56.4476
|
| 52 |
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S 46.2234 52.3644 56.4953
|
| 53 |
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S 46.2229 52.3172 56.5660
|
| 54 |
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S 46.3520 52.4225 56.6698
|
| 55 |
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S 46.4495 52.5263 56.7214
|
| 56 |
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S 46.4837 52.5753 56.8193
|
| 57 |
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S 46.4477 52.5394 56.9207
|
| 58 |
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S 46.5018 52.5253 57.0741
|
| 59 |
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S 46.4855 52.5642 57.2949
|
| 60 |
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S 46.5104 52.6279 57.5260
|
| 61 |
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S 46.6238 52.6593 57.7030
|
| 62 |
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S 46.7621 52.6458 57.7357
|
| 63 |
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S 46.8614 52.5715 57.7228
|
| 64 |
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S 46.9864 52.5729 57.7206
|
| 65 |
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S 47.2293 52.5883 57.7178
|
| 66 |
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S 47.4726 52.6002 57.6898
|
| 67 |
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S 47.6625 52.5999 57.6769
|
| 68 |
+
S 47.8198 52.6100 57.6062
|
| 69 |
+
S 47.8781 52.6857 57.5811
|
1clu_ligand_native_198/MCpath2.xyz
ADDED
|
@@ -0,0 +1,126 @@
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|
| 1 |
+
124
|
| 2 |
+
124
|
| 3 |
+
S 46.7068 51.5738 55.8214
|
| 4 |
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S 46.6542 51.5396 55.8586
|
| 5 |
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S 46.7319 51.4918 55.8710
|
| 6 |
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S 46.8787 51.4206 55.9146
|
| 7 |
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S 46.9087 51.3384 55.9664
|
| 8 |
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S 46.8619 51.2852 55.9361
|
| 9 |
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S 46.7437 51.3108 55.9091
|
| 10 |
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S 46.6577 51.3467 55.8516
|
| 11 |
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S 46.6495 51.3675 55.8953
|
| 12 |
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S 46.6016 51.3705 55.9098
|
| 13 |
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S 46.5647 51.3206 55.9718
|
| 14 |
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S 46.5501 51.3148 55.9943
|
| 15 |
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S 46.5949 51.3898 56.0021
|
| 16 |
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S 46.6199 51.4166 56.0458
|
| 17 |
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S 46.6358 51.4593 56.1500
|
| 18 |
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S 46.7187 51.5272 56.1848
|
| 19 |
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S 46.7825 51.4863 56.1070
|
| 20 |
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S 46.7184 51.4636 56.1753
|
| 21 |
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S 46.7115 51.4842 56.1994
|
| 22 |
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S 46.6698 51.4928 56.2251
|
| 23 |
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S 46.5526 51.5090 56.2614
|
| 24 |
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S 46.4566 51.5197 56.2946
|
| 25 |
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S 46.4171 51.5067 56.2507
|
| 26 |
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S 46.3891 51.4548 56.2440
|
| 27 |
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S 46.4000 51.4597 56.2607
|
| 28 |
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S 46.4231 51.5258 56.2188
|
| 29 |
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S 46.4710 51.5832 56.2390
|
| 30 |
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S 46.3705 51.6793 56.3406
|
| 31 |
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S 46.3134 51.6407 56.4224
|
| 32 |
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S 46.3403 51.4918 56.4148
|
| 33 |
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S 46.4405 51.4612 56.4674
|
| 34 |
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S 46.6092 51.5793 56.5221
|
| 35 |
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S 46.7093 51.5951 56.5218
|
| 36 |
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S 46.7222 51.5515 56.4607
|
| 37 |
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S 46.6191 51.5435 56.5169
|
| 38 |
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S 46.4873 51.5424 56.4713
|
| 39 |
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S 46.5042 51.5792 56.4518
|
| 40 |
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S 46.5546 51.6368 56.4055
|
| 41 |
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S 46.6234 51.5625 56.4545
|
| 42 |
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S 46.6509 51.5013 56.4326
|
| 43 |
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S 46.6285 51.5570 56.3440
|
| 44 |
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S 46.5813 51.6238 56.2938
|
| 45 |
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S 46.5503 51.6007 56.3138
|
| 46 |
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S 46.5206 51.6758 56.3735
|
| 47 |
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S 46.4877 51.7277 56.4598
|
| 48 |
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S 46.4696 51.6850 56.4529
|
| 49 |
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S 46.4831 51.6702 56.4254
|
| 50 |
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S 46.4531 51.6991 56.4152
|
| 51 |
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S 46.3912 51.6583 56.4459
|
| 52 |
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S 46.3553 51.6092 56.4231
|
| 53 |
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S 46.3335 51.6328 56.3932
|
| 54 |
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S 46.3948 51.6263 56.3829
|
| 55 |
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S 46.3754 51.6400 56.3706
|
| 56 |
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S 46.3215 51.6084 56.4514
|
| 57 |
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S 46.2258 51.6529 56.5610
|
| 58 |
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S 46.1826 51.6501 56.6852
|
| 59 |
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S 46.1857 51.6233 56.7949
|
| 60 |
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S 46.2010 51.5845 56.9225
|
| 61 |
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S 46.2939 51.6196 57.0140
|
| 62 |
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S 46.4004 51.6770 57.0682
|
| 63 |
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S 46.4683 51.7164 57.1542
|
| 64 |
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S 46.5299 51.6237 57.2351
|
| 65 |
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S 46.5396 51.7029 57.3136
|
| 66 |
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S 46.5675 51.8204 57.3754
|
| 67 |
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S 46.5502 51.8677 57.3256
|
| 68 |
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S 46.5685 52.0204 57.2770
|
| 69 |
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S 46.5141 52.1701 57.3210
|
| 70 |
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S 46.4770 52.2657 57.4205
|
| 71 |
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S 46.4978 52.3087 57.4861
|
| 72 |
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S 46.4793 52.4009 57.4524
|
| 73 |
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S 46.4783 52.5495 57.4547
|
| 74 |
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S 46.4635 52.6009 57.4174
|
| 75 |
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S 46.5196 52.6323 57.4244
|
| 76 |
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S 46.5519 52.6225 57.4532
|
| 77 |
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S 46.5463 52.6464 57.4688
|
| 78 |
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S 46.4830 52.7501 57.4774
|
| 79 |
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S 46.4327 52.8170 57.4751
|
| 80 |
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S 46.3554 52.8006 57.4159
|
| 81 |
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S 46.2330 52.7594 57.2542
|
| 82 |
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S 46.2523 52.7380 57.1216
|
| 83 |
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S 46.3271 52.6721 57.0787
|
| 84 |
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S 46.3668 52.5954 57.0797
|
| 85 |
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S 46.4319 52.5945 57.0734
|
| 86 |
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S 46.4752 52.5903 57.0897
|
| 87 |
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S 46.5262 52.5848 57.1657
|
| 88 |
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S 46.6095 52.5893 57.2527
|
| 89 |
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S 46.6817 52.6880 57.3462
|
| 90 |
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S 46.6751 52.7189 57.4484
|
| 91 |
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S 46.6691 52.6887 57.5238
|
| 92 |
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S 46.6414 52.7343 57.5705
|
| 93 |
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S 46.6785 52.8645 57.5631
|
| 94 |
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S 46.6697 52.9891 57.5262
|
| 95 |
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S 46.6760 53.0784 57.4501
|
| 96 |
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S 46.6468 53.0702 57.3812
|
| 97 |
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S 46.6186 53.0293 57.3666
|
| 98 |
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S 46.5963 53.0707 57.2396
|
| 99 |
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S 46.6134 53.0973 57.1270
|
| 100 |
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S 46.6236 53.1166 57.0855
|
| 101 |
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S 46.5599 53.1247 57.1110
|
| 102 |
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S 46.5307 53.1770 57.1539
|
| 103 |
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S 46.5110 53.1527 57.1966
|
| 104 |
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S 46.4909 53.1662 57.2296
|
| 105 |
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S 46.5279 53.1748 57.2405
|
| 106 |
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S 46.5164 53.1914 57.1760
|
| 107 |
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S 46.5112 53.1857 57.1666
|
| 108 |
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S 46.5062 53.2187 57.0864
|
| 109 |
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S 46.4821 53.2099 57.0905
|
| 110 |
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S 46.5089 53.2126 57.1830
|
| 111 |
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S 46.5193 53.2543 57.2245
|
| 112 |
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S 46.5010 53.3131 57.1889
|
| 113 |
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S 46.5101 53.3453 57.1527
|
| 114 |
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S 46.5215 53.4296 57.1609
|
| 115 |
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S 46.5731 53.5625 57.2752
|
| 116 |
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S 46.6422 53.6653 57.3441
|
| 117 |
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S 46.5918 53.7214 57.3566
|
| 118 |
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S 46.6197 53.7322 57.3909
|
| 119 |
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S 46.6461 53.7163 57.3354
|
| 120 |
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S 46.7376 53.6781 57.2891
|
| 121 |
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S 46.8359 53.7285 57.2897
|
| 122 |
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S 47.0392 53.6924 57.3317
|
| 123 |
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S 47.2250 53.6186 57.3758
|
| 124 |
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S 47.4515 53.6039 57.2940
|
| 125 |
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S 47.6795 53.5913 57.1445
|
| 126 |
+
S 47.8805 53.4977 56.9699
|
1clu_ligand_native_198/MCpath20.xyz
ADDED
|
@@ -0,0 +1,482 @@
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1clu_ligand_native_198/MCpath21.xyz
ADDED
|
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| 1 |
+
322
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| 2 |
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322
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| 3 |
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| 4 |
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| 5 |
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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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S 46.6646 51.5372 56.0645
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| 14 |
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S 46.6023 51.5588 56.0689
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| 15 |
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| 16 |
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| 17 |
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S 46.4646 51.5320 56.1654
|
| 18 |
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S 46.4938 51.5000 56.2448
|
| 19 |
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S 46.4778 51.5997 56.2689
|
| 20 |
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S 46.4693 51.6359 56.2146
|
| 21 |
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S 46.4556 51.5731 56.1446
|
| 22 |
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S 46.4564 51.5157 56.0874
|
| 23 |
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S 46.4616 51.4367 56.0163
|
| 24 |
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S 46.5516 51.3813 55.9990
|
| 25 |
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S 46.6347 51.4265 55.9384
|
| 26 |
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S 46.6815 51.4919 56.0344
|
| 27 |
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S 46.7404 51.5289 56.2010
|
| 28 |
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S 46.7311 51.4916 56.3762
|
| 29 |
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S 46.6606 51.5210 56.4355
|
| 30 |
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S 46.6131 51.5955 56.4037
|
| 31 |
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S 46.6027 51.6466 56.4518
|
| 32 |
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S 46.5343 51.6230 56.4740
|
| 33 |
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S 46.4772 51.6177 56.4758
|
| 34 |
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S 46.4734 51.6349 56.4270
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|
1clu_ligand_native_198/MCpath22.xyz
ADDED
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|
|
|
|
|
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|
|
|
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|
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|
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|
| 1 |
+
162
|
| 2 |
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162
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 8 |
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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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| 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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| 48 |
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| 49 |
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| 50 |
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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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| 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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| 68 |
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| 69 |
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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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| 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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| 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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| 110 |
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| 111 |
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| 112 |
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S 46.6997 54.0457 57.2446
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| 113 |
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S 46.7326 54.0337 57.3060
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| 114 |
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| 115 |
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S 46.6753 54.1253 57.4277
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| 116 |
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| 117 |
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S 46.5319 54.2022 57.5779
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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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| 142 |
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| 143 |
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| 164 |
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|
1clu_ligand_native_198/MCpath23.xyz
ADDED
|
@@ -0,0 +1,105 @@
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|
| 1 |
+
103
|
| 2 |
+
103
|
| 3 |
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S 46.5121 51.7484 55.8669
|
| 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 46.3862 51.5169 55.9838
|
| 13 |
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S 46.4356 51.5321 56.0507
|
| 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 46.4611 51.5371 55.9570
|
| 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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S 46.4479 51.4920 55.9879
|
| 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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| 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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S 46.5377 51.6706 57.4935
|
| 66 |
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S 46.5804 51.6695 57.5948
|
| 67 |
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|
| 68 |
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S 46.5957 51.6127 57.6626
|
| 69 |
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S 46.5831 51.5905 57.6546
|
| 70 |
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S 46.5975 51.6033 57.7352
|
| 71 |
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S 46.6535 51.6264 57.6704
|
| 72 |
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S 46.7031 51.6770 57.5844
|
| 73 |
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S 46.6996 51.6851 57.6194
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| 74 |
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S 46.6834 51.6417 57.6316
|
| 75 |
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S 46.6141 51.6283 57.6129
|
| 76 |
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S 46.5250 51.5945 57.6106
|
| 77 |
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S 46.4648 51.4966 57.6711
|
| 78 |
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S 46.4042 51.3904 57.6950
|
| 79 |
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S 46.3908 51.4255 57.6862
|
| 80 |
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S 46.4009 51.4266 57.7154
|
| 81 |
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S 46.4718 51.3616 57.7708
|
| 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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| 93 |
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| 98 |
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| 99 |
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| 104 |
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| 105 |
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1clu_ligand_native_198/MCpath24.xyz
ADDED
|
@@ -0,0 +1,178 @@
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| 1 |
+
176
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| 2 |
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176
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| 3 |
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| 4 |
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| 178 |
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1clu_ligand_native_198/MCpath25.xyz
ADDED
|
@@ -0,0 +1,108 @@
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| 1 |
+
106
|
| 2 |
+
106
|
| 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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1clu_ligand_native_198/MCpath26.xyz
ADDED
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| 1 |
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1clu_ligand_native_198/MCpath27.xyz
ADDED
|
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|
| 1 |
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131
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| 2 |
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131
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| 110 |
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S 47.6201 53.1257 57.7062
|
| 111 |
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S 47.6660 53.1334 57.7804
|
| 112 |
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S 47.6879 53.0707 57.7950
|
| 113 |
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S 47.7231 53.0710 57.7506
|
| 114 |
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S 47.6524 53.0591 57.7417
|
| 115 |
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S 47.5772 53.0227 57.8285
|
| 116 |
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S 47.5901 52.9841 57.8592
|
| 117 |
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S 47.5385 52.9690 57.8488
|
| 118 |
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S 47.5161 53.0004 57.8419
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| 119 |
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| 120 |
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S 47.2700 53.1253 57.8001
|
| 121 |
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| 122 |
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| 123 |
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S 47.1694 52.8616 57.7560
|
| 124 |
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S 47.0963 52.8070 57.7480
|
| 125 |
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S 46.9979 52.7920 57.7708
|
| 126 |
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S 46.9778 52.8319 57.8100
|
| 127 |
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S 46.9934 52.8844 57.8939
|
| 128 |
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|
| 129 |
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|
| 130 |
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S 47.0525 53.0601 58.2679
|
| 131 |
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|
| 132 |
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|
| 133 |
+
S 47.1600 53.1665 58.7175
|
1clu_ligand_native_198/MCpath28.xyz
ADDED
|
@@ -0,0 +1,135 @@
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| 1 |
+
133
|
| 2 |
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133
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| 3 |
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S 46.6013 51.6248 55.7304
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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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| 13 |
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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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| 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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S 46.5283 51.6041 55.6546
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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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| 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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| 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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| 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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S 48.1374 53.0529 56.4232
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| 102 |
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S 48.1253 53.0033 56.3476
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 112 |
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| 113 |
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| 123 |
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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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S 48.6665 52.3154 56.6861
|
| 135 |
+
S 48.5510 52.3838 56.7956
|
1clu_ligand_native_198/MCpath29.xyz
ADDED
|
@@ -0,0 +1,216 @@
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| 1 |
+
214
|
| 2 |
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214
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| 3 |
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| 4 |
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| 5 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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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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S 46.5395 52.1448 56.1579
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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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| 215 |
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| 216 |
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|
1clu_ligand_native_198/MCpath3.xyz
ADDED
|
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|
| 1 |
+
121
|
| 2 |
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121
|
| 3 |
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| 4 |
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| 5 |
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| 8 |
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| 9 |
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| 10 |
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| 12 |
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| 14 |
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| 19 |
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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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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 43 |
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| 48 |
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| 49 |
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| 50 |
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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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S 46.2509 51.4982 56.2548
|
| 69 |
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S 46.2595 51.4585 56.3927
|
| 70 |
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S 46.3109 51.4165 56.5435
|
| 71 |
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S 46.3934 51.3666 56.6229
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| 72 |
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S 46.4530 51.3866 56.6378
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| 73 |
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S 46.4385 51.4425 56.7055
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| 74 |
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S 46.3918 51.5015 56.6950
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| 75 |
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S 46.4274 51.4994 56.6721
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| 76 |
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S 46.4552 51.4813 56.6014
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| 77 |
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S 46.5273 51.3835 56.5880
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| 78 |
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S 46.6006 51.3407 56.5826
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| 79 |
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| 80 |
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| 81 |
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S 46.7330 51.2973 56.5201
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| 82 |
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S 46.7616 51.2811 56.4934
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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S 46.6480 51.4234 56.5078
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| 87 |
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S 46.6573 51.4538 56.5200
|
| 88 |
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S 46.7066 51.5472 56.5214
|
| 89 |
+
S 46.7351 51.5916 56.5096
|
| 90 |
+
S 46.8081 51.5556 56.4818
|
| 91 |
+
S 46.8499 51.4887 56.4720
|
| 92 |
+
S 46.8620 51.4934 56.4769
|
| 93 |
+
S 46.8757 51.4474 56.4796
|
| 94 |
+
S 47.1187 51.3989 56.4570
|
| 95 |
+
S 47.5500 51.4570 56.4114
|
| 96 |
+
S 47.9666 51.5162 56.3091
|
| 97 |
+
S 48.2132 51.5034 56.2819
|
| 98 |
+
S 48.3705 51.5141 56.2329
|
| 99 |
+
S 48.5101 51.5611 56.2374
|
| 100 |
+
S 48.6547 51.5622 56.1803
|
| 101 |
+
S 48.7256 51.5461 56.1811
|
| 102 |
+
S 48.7785 51.5401 56.1634
|
| 103 |
+
S 48.8747 51.5071 56.1754
|
| 104 |
+
S 48.8157 51.4739 56.1239
|
| 105 |
+
S 48.8052 51.4827 56.0661
|
| 106 |
+
S 48.8262 51.5751 56.0377
|
| 107 |
+
S 48.8264 51.6473 56.0071
|
| 108 |
+
S 48.8735 51.6635 55.9992
|
| 109 |
+
S 48.7544 51.5359 56.0653
|
| 110 |
+
S 48.6696 51.4280 56.0679
|
| 111 |
+
S 48.6230 51.4431 56.1307
|
| 112 |
+
S 48.6522 51.4864 56.1902
|
| 113 |
+
S 48.6909 51.5054 56.2393
|
| 114 |
+
S 48.7392 51.4400 56.2383
|
| 115 |
+
S 48.7535 51.3994 56.2401
|
| 116 |
+
S 48.8186 51.4017 56.2612
|
| 117 |
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S 48.8616 51.3968 56.2882
|
| 118 |
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S 48.8141 51.3557 56.2856
|
| 119 |
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S 48.7837 51.3900 56.2564
|
| 120 |
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S 48.7739 51.4406 56.2861
|
| 121 |
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S 48.8100 51.4817 56.3249
|
| 122 |
+
S 48.7896 51.4641 56.3038
|
| 123 |
+
S 48.8951 51.3948 56.3076
|
1clu_ligand_native_198/MCpath30.xyz
ADDED
|
@@ -0,0 +1,92 @@
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|
| 1 |
+
90
|
| 2 |
+
90
|
| 3 |
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S 46.6291 51.5913 55.9068
|
| 4 |
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S 46.5850 51.5890 55.8696
|
| 5 |
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S 46.5620 51.5750 55.8675
|
| 6 |
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S 46.5381 51.5743 55.9137
|
| 7 |
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S 46.5780 51.5275 55.9756
|
| 8 |
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S 46.5788 51.5047 56.0144
|
| 9 |
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S 46.5551 51.5335 55.9594
|
| 10 |
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S 46.5508 51.5374 55.9199
|
| 11 |
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S 46.5547 51.5243 55.9426
|
| 12 |
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S 46.6013 51.5127 55.9647
|
| 13 |
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S 46.6034 51.5151 56.0088
|
| 14 |
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S 46.5600 51.5137 56.0092
|
| 15 |
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S 46.4789 51.5397 55.9787
|
| 16 |
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S 46.3946 51.4928 55.9154
|
| 17 |
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S 46.3448 51.5299 55.9251
|
| 18 |
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S 46.3083 51.6479 55.9643
|
| 19 |
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S 46.3474 51.6518 56.0200
|
| 20 |
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S 46.3193 51.6338 56.0992
|
| 21 |
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S 46.3608 51.6789 56.1600
|
| 22 |
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S 46.4162 51.7024 56.1589
|
| 23 |
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|
| 24 |
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S 46.4699 51.6184 56.2129
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| 25 |
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S 46.4650 51.5559 56.2663
|
| 26 |
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S 46.4585 51.5213 56.2303
|
| 27 |
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S 46.4666 51.5735 56.1736
|
| 28 |
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S 46.4278 51.6554 56.1743
|
| 29 |
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S 46.4738 51.6831 56.2066
|
| 30 |
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S 46.4371 51.6454 56.2436
|
| 31 |
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S 46.3396 51.5609 56.2136
|
| 32 |
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S 46.2864 51.6012 56.1889
|
| 33 |
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S 46.3524 51.5875 56.1742
|
| 34 |
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S 46.4612 51.5182 56.1816
|
| 35 |
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S 46.5983 51.4381 56.0963
|
| 36 |
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S 46.6876 51.4160 56.0898
|
| 37 |
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S 46.6672 51.4572 56.1466
|
| 38 |
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S 46.6035 51.4520 56.2031
|
| 39 |
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S 46.5668 51.5283 56.2568
|
| 40 |
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S 46.5683 51.4786 56.3043
|
| 41 |
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S 46.5418 51.4195 56.3228
|
| 42 |
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S 46.5298 51.3439 56.3587
|
| 43 |
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S 46.4814 51.3251 56.3909
|
| 44 |
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S 46.3717 51.3493 56.4416
|
| 45 |
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S 46.3652 51.3030 56.4619
|
| 46 |
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S 46.4235 51.2761 56.4369
|
| 47 |
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S 46.5075 51.3083 56.4188
|
| 48 |
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S 46.5067 51.3722 56.3799
|
| 49 |
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S 46.3799 51.3770 56.3269
|
| 50 |
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S 46.2678 51.2767 56.3168
|
| 51 |
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S 46.2212 51.2002 56.3089
|
| 52 |
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S 46.1813 51.1280 56.2795
|
| 53 |
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S 46.1837 51.1052 56.3238
|
| 54 |
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S 46.2119 51.0881 56.3607
|
| 55 |
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S 46.3260 51.0744 56.4509
|
| 56 |
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S 46.4077 51.1053 56.5382
|
| 57 |
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S 46.4697 51.1461 56.5873
|
| 58 |
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S 46.4678 51.1925 56.6338
|
| 59 |
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S 46.4312 51.2399 56.6611
|
| 60 |
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S 46.2993 51.2953 56.6072
|
| 61 |
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S 46.2720 51.3057 56.5713
|
| 62 |
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S 46.3112 51.3420 56.5807
|
| 63 |
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S 46.3557 51.3276 56.5625
|
| 64 |
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S 46.3558 51.2715 56.5790
|
| 65 |
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S 46.3447 51.2179 56.6229
|
| 66 |
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S 46.3736 51.2949 56.6023
|
| 67 |
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S 46.4248 51.3996 56.5988
|
| 68 |
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S 46.3974 51.4782 56.6606
|
| 69 |
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S 46.3344 51.4963 56.7538
|
| 70 |
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S 46.2893 51.4992 56.8513
|
| 71 |
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S 46.2597 51.5286 57.0500
|
| 72 |
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S 46.2030 51.5272 57.2304
|
| 73 |
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S 46.2067 51.5420 57.3789
|
| 74 |
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S 46.2775 51.6085 57.4480
|
| 75 |
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S 46.3241 51.5939 57.4637
|
| 76 |
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S 46.4529 51.4986 57.5325
|
| 77 |
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S 46.6017 51.3594 57.5710
|
| 78 |
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S 46.6883 51.3129 57.6057
|
| 79 |
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S 46.7227 51.3073 57.6690
|
| 80 |
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S 46.7706 51.2819 57.7432
|
| 81 |
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S 46.8017 51.2656 57.7129
|
| 82 |
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S 46.8243 51.3246 57.7617
|
| 83 |
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S 46.7785 51.3572 57.7501
|
| 84 |
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S 46.7526 51.3285 57.7617
|
| 85 |
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S 46.6835 51.3405 57.6918
|
| 86 |
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S 46.7234 51.3500 57.6381
|
| 87 |
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S 46.8263 51.3094 57.6420
|
| 88 |
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S 46.9880 51.3469 57.7066
|
| 89 |
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S 47.2360 51.3843 57.7390
|
| 90 |
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S 47.4683 51.4166 57.6910
|
| 91 |
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S 47.7420 51.4344 57.5680
|
| 92 |
+
S 47.9604 51.5016 57.4338
|
1clu_ligand_native_198/MCpath31.xyz
ADDED
|
@@ -0,0 +1,200 @@
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|
| 1 |
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198
|
| 2 |
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198
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| 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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| 13 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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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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| 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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| 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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S 46.4503 51.3935 56.4845
|
| 68 |
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S 46.5242 51.3960 56.3639
|
| 69 |
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S 46.5762 51.4579 56.3346
|
| 70 |
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S 46.5808 51.5007 56.3053
|
| 71 |
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|
| 72 |
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|
| 73 |
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S 46.3352 51.3444 56.4583
|
| 74 |
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S 46.2830 51.3646 56.5270
|
| 75 |
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S 46.3135 51.3237 56.5627
|
| 76 |
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S 46.3692 51.3913 56.6079
|
| 77 |
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S 46.3672 51.4782 56.5728
|
| 78 |
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S 46.3410 51.4647 56.5345
|
| 79 |
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S 46.3462 51.4250 56.5708
|
| 80 |
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|
| 81 |
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S 46.3970 51.3130 56.6316
|
| 82 |
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S 46.3700 51.2603 56.6979
|
| 83 |
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S 46.3603 51.3142 56.7255
|
| 84 |
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S 46.3497 51.4576 56.7382
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1clu_ligand_native_198/MCpath32.xyz
ADDED
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@@ -0,0 +1,183 @@
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| 1 |
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| 183 |
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|
1clu_ligand_native_198/MCpath33.xyz
ADDED
|
@@ -0,0 +1,176 @@
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| 1 |
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174
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174
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| 176 |
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1clu_ligand_native_198/MCpath34.xyz
ADDED
|
@@ -0,0 +1,184 @@
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|
| 1 |
+
182
|
| 2 |
+
182
|
| 3 |
+
S 46.4532 51.6505 55.7980
|
| 4 |
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S 46.4175 51.6497 55.8945
|
| 5 |
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S 46.3867 51.6347 55.9590
|
| 6 |
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S 46.3677 51.7073 55.9378
|
| 7 |
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S 46.3431 51.7582 55.9513
|
| 8 |
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S 46.3538 51.7950 55.9257
|
| 9 |
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S 46.3552 51.8823 55.9337
|
| 10 |
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S 46.3608 51.8976 55.8847
|
| 11 |
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S 46.3431 51.8141 55.8454
|
| 12 |
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S 46.3655 51.6463 55.8692
|
| 13 |
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S 46.3504 51.5525 55.9758
|
| 14 |
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S 46.3680 51.5837 56.0330
|
| 15 |
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S 46.4295 51.6048 56.0300
|
| 16 |
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|
| 17 |
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|
| 18 |
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S 46.5936 51.3902 56.0373
|
| 19 |
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|
| 20 |
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S 46.6516 51.2472 56.0000
|
| 21 |
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S 46.6648 51.2160 55.9931
|
| 22 |
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S 46.6493 51.3148 56.0305
|
| 23 |
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S 46.6336 51.4183 56.1235
|
| 24 |
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S 46.5933 51.3728 56.1554
|
| 25 |
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S 46.5386 51.3340 56.2076
|
| 26 |
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S 46.4797 51.4030 56.2922
|
| 27 |
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S 46.5096 51.4544 56.3595
|
| 28 |
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S 46.5493 51.4602 56.3295
|
| 29 |
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S 46.5157 51.3903 56.3110
|
| 30 |
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S 46.4519 51.3645 56.2201
|
| 31 |
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S 46.4171 51.3483 56.1292
|
| 32 |
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S 46.4179 51.2760 56.1018
|
| 33 |
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S 46.3898 51.2107 56.1067
|
| 34 |
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S 46.3650 51.2478 56.0797
|
| 35 |
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S 46.2620 51.3002 56.1433
|
| 36 |
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S 46.2324 51.3567 56.2603
|
| 37 |
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S 46.2714 51.4085 56.3345
|
| 38 |
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S 46.3907 51.4081 56.3556
|
| 39 |
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S 46.4387 51.3978 56.3557
|
| 40 |
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S 46.4034 51.4651 56.3219
|
| 41 |
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S 46.3581 51.5022 56.4419
|
| 42 |
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S 46.3113 51.4687 56.4509
|
| 43 |
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S 46.3223 51.4446 56.4455
|
| 44 |
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S 46.3235 51.4326 56.4894
|
| 45 |
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S 46.2626 51.3356 56.4624
|
| 46 |
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S 46.2235 51.3241 56.4359
|
| 47 |
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S 46.2447 51.3626 56.3630
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| 48 |
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S 46.2702 51.3575 56.3604
|
| 49 |
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S 46.2625 51.4117 56.3806
|
| 50 |
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S 46.2476 51.4213 56.4288
|
| 51 |
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S 46.2190 51.3800 56.4750
|
| 52 |
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S 46.2836 51.3914 56.5760
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| 53 |
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S 46.3361 51.4160 56.6188
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| 54 |
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S 46.3030 51.4450 56.5898
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| 55 |
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S 46.2720 51.4407 56.6066
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| 56 |
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S 46.2171 51.3916 56.5593
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| 57 |
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S 46.2111 51.3072 56.5852
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| 58 |
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| 59 |
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| 60 |
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S 46.2923 51.1624 56.7187
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| 61 |
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S 46.3610 51.0747 56.7308
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| 62 |
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S 46.4273 51.0703 56.8287
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| 63 |
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S 46.4378 51.1856 56.9880
|
| 64 |
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S 46.4980 51.2056 57.1228
|
| 65 |
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S 46.5593 51.1610 57.1898
|
| 66 |
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S 46.5399 51.2452 57.2723
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| 67 |
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S 46.5748 51.2752 57.3627
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| 68 |
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S 46.5834 51.2931 57.3847
|
| 69 |
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S 46.5847 51.2162 57.4827
|
| 70 |
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S 46.6596 51.2132 57.5593
|
| 71 |
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S 46.7404 51.2858 57.6326
|
| 72 |
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S 46.7779 51.2902 57.7020
|
| 73 |
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S 46.6745 51.3238 57.7266
|
| 74 |
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S 46.6413 51.3960 57.6965
|
| 75 |
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S 46.6277 51.4843 57.6802
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| 76 |
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S 46.6121 51.5341 57.6981
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| 77 |
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S 46.6203 51.5059 57.6651
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| 78 |
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S 46.5960 51.4685 57.6791
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| 79 |
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S 46.6101 51.4623 57.7629
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| 80 |
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S 46.5656 51.4904 57.7175
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| 81 |
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S 46.5227 51.5003 57.6476
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| 82 |
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S 46.4821 51.5130 57.6277
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| 83 |
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S 46.3655 51.4750 57.5649
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| 84 |
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S 46.3260 51.4693 57.5110
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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S 46.3072 51.3708 57.4730
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| 89 |
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S 46.3362 51.4135 57.5088
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| 90 |
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S 46.3215 51.4711 57.5725
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| 91 |
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S 46.3163 51.5061 57.6372
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| 92 |
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S 46.3180 51.5115 57.7222
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| 93 |
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S 46.3292 51.6396 57.7775
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| 94 |
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S 46.3241 51.6748 57.8330
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| 95 |
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S 46.2844 51.6587 57.8586
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| 96 |
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S 46.2725 51.5825 57.9183
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| 97 |
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S 46.2600 51.5936 57.9421
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| 98 |
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S 46.2699 51.5274 57.9816
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| 99 |
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S 46.2606 51.5387 57.9776
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| 100 |
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S 46.2986 51.5390 57.9458
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| 101 |
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S 46.3768 51.4971 57.9732
|
| 102 |
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S 46.4014 51.4375 58.0020
|
| 103 |
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S 46.3611 51.4331 57.9919
|
| 104 |
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S 46.3688 51.4303 58.0392
|
| 105 |
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S 46.3798 51.4634 58.0709
|
| 106 |
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S 46.3823 51.4970 58.1296
|
| 107 |
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S 46.3946 51.5057 58.1104
|
| 108 |
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S 46.3948 51.5534 58.0098
|
| 109 |
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S 46.4398 51.6743 57.9000
|
| 110 |
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S 46.5090 51.8069 57.9432
|
| 111 |
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S 46.4712 51.9496 57.8810
|
| 112 |
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S 46.3437 52.0974 57.8423
|
| 113 |
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S 46.2347 52.2397 57.8272
|
| 114 |
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S 46.1897 52.2639 57.8836
|
| 115 |
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S 46.1635 52.3032 57.9107
|
| 116 |
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S 46.2004 52.3982 57.9038
|
| 117 |
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S 46.2604 52.5062 57.7722
|
| 118 |
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S 46.3295 52.6198 57.7034
|
| 119 |
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S 46.4136 52.7187 57.6770
|
| 120 |
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S 46.5046 52.8106 57.6495
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| 121 |
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S 46.5812 52.8586 57.5538
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| 122 |
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S 46.6513 52.9211 57.3932
|
| 123 |
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S 46.6718 53.0010 57.2623
|
| 124 |
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S 46.6275 53.0509 57.0591
|
| 125 |
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S 46.6682 53.0101 56.8721
|
| 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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S 46.7764 52.9109 55.9833
|
| 132 |
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S 46.8637 52.7872 55.8837
|
| 133 |
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S 47.0680 52.6757 55.7777
|
| 134 |
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S 47.3746 52.6657 55.6621
|
| 135 |
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S 47.6237 52.6841 55.5539
|
| 136 |
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S 47.8491 52.7095 55.4454
|
| 137 |
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S 48.0993 52.6861 55.4182
|
| 138 |
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S 48.3152 52.6104 55.4695
|
| 139 |
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S 48.4153 52.6202 55.4768
|
| 140 |
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S 48.4189 52.5134 55.5110
|
| 141 |
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S 48.3353 52.3598 55.5794
|
| 142 |
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S 48.2537 52.2062 55.6100
|
| 143 |
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S 48.2873 52.0544 55.7086
|
| 144 |
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S 48.2980 51.9963 55.7561
|
| 145 |
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S 48.2341 51.9801 55.8368
|
| 146 |
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S 48.3324 51.9828 55.9312
|
| 147 |
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S 48.3830 52.0369 56.0397
|
| 148 |
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S 48.4221 52.0443 56.1237
|
| 149 |
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S 48.4163 52.0546 56.1133
|
| 150 |
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S 48.3317 52.0634 56.1553
|
| 151 |
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S 48.2839 52.0772 56.1860
|
| 152 |
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S 48.1926 52.1447 56.1294
|
| 153 |
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S 48.1690 52.1714 56.1109
|
| 154 |
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S 48.2143 52.1612 56.0853
|
| 155 |
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S 48.2282 52.2181 56.1127
|
| 156 |
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S 48.2433 52.2098 56.1732
|
| 157 |
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S 48.2270 52.1308 56.1955
|
| 158 |
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S 48.2531 52.1548 56.2713
|
| 159 |
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S 48.3019 52.2532 56.2978
|
| 160 |
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S 48.3340 52.3112 56.3382
|
| 161 |
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S 48.3232 52.3685 56.3488
|
| 162 |
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S 48.2897 52.3460 56.3498
|
| 163 |
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S 48.3191 52.2917 56.3996
|
| 164 |
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S 48.3568 52.2914 56.3883
|
| 165 |
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S 48.4083 52.3079 56.3966
|
| 166 |
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S 48.4018 52.3101 56.3949
|
| 167 |
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S 48.4575 52.3183 56.3666
|
| 168 |
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S 48.5247 52.3727 56.3554
|
| 169 |
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S 48.5016 52.4014 56.3944
|
| 170 |
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S 48.4889 52.4469 56.4940
|
| 171 |
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S 48.5183 52.3914 56.5484
|
| 172 |
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S 48.4821 52.3691 56.5175
|
| 173 |
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S 48.4468 52.3930 56.5236
|
| 174 |
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S 48.5030 52.4724 56.4949
|
| 175 |
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S 48.5580 52.4900 56.4550
|
| 176 |
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S 48.5897 52.4679 56.4599
|
| 177 |
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S 48.5700 52.4689 56.4792
|
| 178 |
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S 48.5664 52.4138 56.5253
|
| 179 |
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S 48.6571 52.4101 56.5616
|
| 180 |
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S 48.6609 52.4511 56.6219
|
| 181 |
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S 48.6599 52.4828 56.5577
|
| 182 |
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S 48.6665 52.4466 56.5036
|
| 183 |
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S 48.7187 52.4899 56.4537
|
| 184 |
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S 48.8321 52.5452 56.4734
|
1clu_ligand_native_198/MCpath35.xyz
ADDED
|
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|
| 1 |
+
240
|
| 2 |
+
240
|
| 3 |
+
S 46.6022 51.7629 55.7836
|
| 4 |
+
S 46.6726 51.6670 55.8458
|
| 5 |
+
S 46.7294 51.6634 55.8855
|
| 6 |
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S 46.7420 51.6468 55.9006
|
| 7 |
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S 46.7158 51.7032 55.9453
|
| 8 |
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S 46.7114 51.7767 55.9971
|
| 9 |
+
S 46.6842 51.7778 55.9999
|
| 10 |
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| 242 |
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|
1clu_ligand_native_198/MCpath36.xyz
ADDED
|
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| 1 |
+
128
|
| 2 |
+
128
|
| 3 |
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| 4 |
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| 5 |
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| 7 |
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| 8 |
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|
| 9 |
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| 10 |
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|
| 19 |
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| 23 |
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| 24 |
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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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S 46.6285 51.3247 56.2552
|
| 37 |
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S 46.5827 51.2542 56.2906
|
| 38 |
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S 46.6152 51.3098 56.3470
|
| 39 |
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S 46.5660 51.3260 56.3630
|
| 40 |
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S 46.5375 51.2686 56.3747
|
| 41 |
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S 46.5424 51.3192 56.3807
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| 42 |
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| 43 |
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| 44 |
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S 46.8875 51.3395 56.4977
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| 45 |
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S 46.9913 51.3531 56.4989
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| 46 |
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S 47.1617 51.4049 56.5103
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| 47 |
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S 47.3795 51.4605 56.4418
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| 48 |
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S 47.5111 51.5098 56.3866
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| 49 |
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S 47.6177 51.5406 56.3631
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| 50 |
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S 47.7795 51.5064 56.3545
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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S 47.9240 51.4389 56.3903
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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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S 48.3021 52.2498 56.2402
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| 67 |
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S 48.3853 52.2017 56.1754
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| 68 |
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S 48.3995 52.1604 56.1260
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| 69 |
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S 48.4201 52.1326 56.1165
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| 70 |
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S 48.3629 52.1350 56.1525
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| 71 |
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| 72 |
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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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S 48.5812 52.4223 56.3491
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| 89 |
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S 48.5546 52.5009 56.3087
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| 90 |
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S 48.5065 52.5448 56.2956
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| 91 |
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S 48.4954 52.5509 56.3050
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| 92 |
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S 48.4965 52.6042 56.2927
|
| 93 |
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|
| 94 |
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S 48.4859 52.6196 56.3585
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| 95 |
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S 48.4875 52.6268 56.3819
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| 96 |
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S 48.5074 52.6667 56.3328
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| 97 |
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S 48.5071 52.7107 56.3283
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| 98 |
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S 48.5324 52.7455 56.3342
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| 99 |
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| 100 |
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S 48.3916 53.0126 56.2529
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| 101 |
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S 48.2844 53.0145 56.1978
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S 48.2921 52.9796 56.1880
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| 104 |
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S 48.3172 53.1188 56.1935
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| 105 |
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S 48.3604 53.2410 56.2025
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| 106 |
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S 48.3415 53.2784 56.2469
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| 107 |
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S 48.3304 53.2897 56.2471
|
| 108 |
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S 48.3711 53.2648 56.2868
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| 109 |
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S 48.4303 53.3027 56.3311
|
| 110 |
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S 48.4229 53.3691 56.3419
|
| 111 |
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S 48.3067 53.3337 56.4538
|
| 112 |
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S 48.2082 53.3418 56.4405
|
| 113 |
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S 48.1518 53.3580 56.4786
|
| 114 |
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S 48.1617 53.3547 56.4117
|
| 115 |
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S 48.1600 53.3009 56.4202
|
| 116 |
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S 48.2295 53.2710 56.4406
|
| 117 |
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|
| 118 |
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S 48.4183 53.3387 56.3735
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| 119 |
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S 48.4422 53.4009 56.3276
|
| 120 |
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S 48.3608 53.5076 56.2613
|
| 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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S 48.6653 53.7151 56.5003
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| 128 |
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|
| 129 |
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S 48.7922 53.7233 56.3753
|
| 130 |
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S 48.8955 53.6871 56.3005
|
1clu_ligand_native_198/MCpath37.xyz
ADDED
|
@@ -0,0 +1,143 @@
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|
| 1 |
+
141
|
| 2 |
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141
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| 3 |
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| 4 |
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| 29 |
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| 30 |
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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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| 43 |
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| 44 |
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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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S 46.5067 51.5228 56.3606
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| 67 |
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| 68 |
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S 46.4175 51.3438 56.4700
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| 69 |
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S 46.4279 51.2585 56.5212
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| 70 |
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S 46.3392 51.2918 56.4833
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| 71 |
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S 46.2782 51.3544 56.4699
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| 72 |
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| 73 |
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S 46.2373 51.3608 56.4703
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| 74 |
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S 46.2793 51.4844 56.4693
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| 75 |
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S 46.3103 51.5575 56.4405
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| 76 |
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S 46.2452 51.5398 56.3874
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| 77 |
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S 46.1523 51.5207 56.2997
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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 46.3301 51.5035 56.3609
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| 83 |
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S 46.4171 51.4950 56.4130
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| 84 |
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| 91 |
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| 93 |
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| 94 |
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| 103 |
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| 104 |
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| 106 |
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|
| 124 |
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|
| 125 |
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|
| 126 |
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S 47.3399 53.0693 57.2445
|
| 127 |
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|
| 128 |
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S 47.3404 53.1155 57.2338
|
| 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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S 47.4466 53.6382 56.9636
|
| 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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S 47.7598 53.5546 57.4034
|
| 143 |
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S 47.8583 53.6567 57.4262
|
1clu_ligand_native_198/MCpath38.xyz
ADDED
|
@@ -0,0 +1,96 @@
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|
| 1 |
+
94
|
| 2 |
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94
|
| 3 |
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S 46.5393 51.7210 55.9935
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| 4 |
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| 5 |
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| 7 |
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| 8 |
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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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|
| 17 |
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|
| 18 |
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S 46.5038 51.5490 56.0383
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| 19 |
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S 46.4340 51.4835 56.1286
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| 20 |
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S 46.4319 51.4508 56.1787
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| 21 |
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| 22 |
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| 23 |
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S 46.5698 51.4659 56.2627
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| 24 |
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S 46.5264 51.5171 56.2234
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| 25 |
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| 26 |
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S 46.6063 51.5886 56.1525
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| 27 |
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S 46.6121 51.6774 56.0929
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| 28 |
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| 29 |
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| 30 |
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S 46.6664 51.6300 55.9819
|
| 31 |
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|
| 32 |
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S 46.5275 51.7123 56.0373
|
| 33 |
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S 46.4649 51.7784 56.1666
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| 34 |
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S 46.4576 51.8905 56.3183
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| 35 |
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| 36 |
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S 46.6066 52.1801 56.2851
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| 37 |
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S 46.6216 52.2148 56.3348
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| 38 |
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| 39 |
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S 46.6460 52.3266 56.2334
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| 40 |
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| 41 |
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S 46.7178 52.3702 56.2256
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| 42 |
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| 43 |
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S 46.5847 52.3932 56.2946
|
| 44 |
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S 46.5851 52.3407 56.3582
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| 45 |
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S 46.5824 52.3412 56.3745
|
| 46 |
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S 46.5401 52.3428 56.4339
|
| 47 |
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S 46.5063 52.4510 56.4488
|
| 48 |
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S 46.5109 52.5857 56.4317
|
| 49 |
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S 46.5282 52.6077 56.4240
|
| 50 |
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S 46.4954 52.6532 56.4668
|
| 51 |
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S 46.4397 52.6776 56.5638
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| 52 |
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S 46.3863 52.6554 56.6173
|
| 53 |
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S 46.3485 52.6712 56.5828
|
| 54 |
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S 46.3153 52.6996 56.5607
|
| 55 |
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S 46.2435 52.6873 56.5815
|
| 56 |
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| 57 |
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S 46.3036 52.6990 56.5444
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| 58 |
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| 59 |
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S 46.3763 52.5814 56.5296
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| 60 |
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S 46.4006 52.5740 56.6049
|
| 61 |
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S 46.4391 52.5518 56.6512
|
| 62 |
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S 46.3789 52.5768 56.6746
|
| 63 |
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S 46.4084 52.5356 56.6844
|
| 64 |
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S 46.4186 52.5851 56.6785
|
| 65 |
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S 46.4283 52.5896 56.6943
|
| 66 |
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S 46.4881 52.5588 56.6534
|
| 67 |
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S 46.4775 52.5935 56.6255
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| 68 |
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S 46.5522 52.6694 56.6521
|
| 69 |
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S 46.6078 52.7564 56.6505
|
| 70 |
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S 46.6316 52.8075 56.6172
|
| 71 |
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S 46.5868 52.8264 56.6118
|
| 72 |
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S 46.6201 52.8835 56.6252
|
| 73 |
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S 46.6436 52.9347 56.5794
|
| 74 |
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S 46.6025 53.0192 56.5466
|
| 75 |
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S 46.6244 53.1519 56.5735
|
| 76 |
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S 46.5991 53.3088 56.6699
|
| 77 |
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S 46.5913 53.4396 56.6989
|
| 78 |
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S 46.5766 53.5556 56.6816
|
| 79 |
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S 46.6168 53.7038 56.7315
|
| 80 |
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S 46.6854 53.8186 56.7822
|
| 81 |
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S 46.7382 53.8014 56.7199
|
| 82 |
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S 46.8242 53.6737 56.6375
|
| 83 |
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S 46.8389 53.7099 56.5616
|
| 84 |
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S 46.7905 53.7524 56.4994
|
| 85 |
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S 46.7505 53.7201 56.5776
|
| 86 |
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S 46.6806 53.7109 56.5867
|
| 87 |
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S 46.7267 53.6895 56.6467
|
| 88 |
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S 46.7947 53.6891 56.7383
|
| 89 |
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S 46.8711 53.7752 56.8046
|
| 90 |
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S 46.8952 53.7779 56.8989
|
| 91 |
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S 46.9825 53.7058 56.8807
|
| 92 |
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S 47.1151 53.5929 56.9621
|
| 93 |
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S 47.3297 53.5245 57.0327
|
| 94 |
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S 47.5660 53.4820 57.1382
|
| 95 |
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S 47.8029 53.5034 57.2078
|
| 96 |
+
S 47.9509 53.5258 57.2227
|
1clu_ligand_native_198/MCpath39.xyz
ADDED
|
@@ -0,0 +1,136 @@
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|
| 1 |
+
134
|
| 2 |
+
134
|
| 3 |
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|
| 4 |
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| 5 |
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| 7 |
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| 8 |
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| 9 |
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|
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|
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|
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|
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|
| 19 |
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|
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|
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|
| 22 |
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|
| 23 |
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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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S 46.6419 51.4461 56.3523
|
| 57 |
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S 46.6813 51.4722 56.3263
|
| 58 |
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S 46.6827 51.4310 56.3790
|
| 59 |
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S 46.7064 51.3963 56.4096
|
| 60 |
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|
| 61 |
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S 46.7010 51.4564 56.4008
|
| 62 |
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S 46.6797 51.5457 56.4566
|
| 63 |
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S 46.6645 51.6340 56.5911
|
| 64 |
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S 46.6401 51.7467 56.6140
|
| 65 |
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S 46.6785 51.7568 56.6010
|
| 66 |
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S 46.7480 51.6726 56.5573
|
| 67 |
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S 46.8533 51.5900 56.5600
|
| 68 |
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S 46.8770 51.6266 56.6208
|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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S 46.6798 51.6514 56.4779
|
| 73 |
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S 46.6958 51.6235 56.3990
|
| 74 |
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S 46.6662 51.6540 56.3427
|
| 75 |
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S 46.5995 51.5993 56.2874
|
| 76 |
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S 46.5281 51.5567 56.2921
|
| 77 |
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S 46.5125 51.6576 56.3319
|
| 78 |
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S 46.5664 51.6733 56.3998
|
| 79 |
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S 46.6142 51.6399 56.4266
|
| 80 |
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S 46.6371 51.6675 56.4632
|
| 81 |
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|
| 82 |
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|
| 83 |
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S 46.4459 51.6315 56.4624
|
| 84 |
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|
| 85 |
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S 46.5083 51.7891 56.3755
|
| 86 |
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S 46.5176 51.9795 56.3559
|
| 87 |
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S 46.4942 52.2563 56.3737
|
| 88 |
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S 46.4741 52.6013 56.4107
|
| 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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S 47.2266 53.0544 56.2128
|
| 101 |
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S 47.3081 53.1121 56.2488
|
| 102 |
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S 47.4200 53.1253 56.3219
|
| 103 |
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S 47.6077 53.0870 56.3697
|
| 104 |
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|
| 105 |
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S 47.7707 53.0590 56.4578
|
| 106 |
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S 47.7510 53.1041 56.5415
|
| 107 |
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S 47.7559 53.1139 56.5713
|
| 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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|
1clu_ligand_native_198/MCpath4.xyz
ADDED
|
@@ -0,0 +1,145 @@
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|
|
| 1 |
+
143
|
| 2 |
+
143
|
| 3 |
+
S 46.4942 51.6743 55.6999
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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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S 46.4627 51.4957 55.7392
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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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S 46.5571 51.5450 55.6999
|
| 33 |
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S 46.5658 51.5500 55.7063
|
| 34 |
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S 46.4927 51.4672 55.7455
|
| 35 |
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|
| 36 |
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|
| 37 |
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| 38 |
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S 46.6163 51.4285 55.6431
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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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S 46.5724 51.3965 55.5710
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| 53 |
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S 46.6886 51.4026 55.4843
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| 54 |
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S 46.6569 51.3424 55.4203
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| 55 |
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| 56 |
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| 57 |
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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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S 46.8306 51.4326 55.6478
|
| 65 |
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S 46.8519 51.3679 55.6159
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| 66 |
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S 46.8630 51.3177 55.5206
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| 67 |
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S 46.8280 51.3185 55.3862
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| 68 |
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S 46.7754 51.4255 55.3083
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| 69 |
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S 46.6993 51.5316 55.3137
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| 70 |
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S 46.5885 51.6058 55.3204
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| 71 |
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S 46.5346 51.6748 55.3652
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| 72 |
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S 46.5482 51.6770 55.4153
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| 73 |
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S 46.5770 51.5932 55.4618
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| 74 |
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S 46.5659 51.5735 55.4697
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| 75 |
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S 46.5819 51.6266 55.4618
|
| 76 |
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S 46.6139 51.6648 55.4320
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| 77 |
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S 46.6231 51.6468 55.4210
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| 78 |
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S 46.5954 51.6553 55.3466
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| 79 |
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S 46.6091 51.6647 55.3927
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| 80 |
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S 46.6470 51.5975 55.4204
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| 81 |
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S 46.5803 51.5869 55.3627
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| 82 |
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S 46.5387 51.5906 55.3663
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| 83 |
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S 46.4468 51.5644 55.4501
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| 84 |
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S 46.4211 51.6103 55.4872
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| 85 |
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S 46.3656 51.6436 55.4509
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| 86 |
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S 46.2358 51.6024 55.3804
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| 87 |
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| 88 |
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| 89 |
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S 46.1789 51.6259 55.4683
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| 90 |
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| 91 |
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| 92 |
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S 46.3240 51.6759 55.5921
|
| 93 |
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S 46.2967 51.6217 55.5883
|
| 94 |
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S 46.2982 51.5093 55.6373
|
| 95 |
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S 46.3320 51.4585 55.6685
|
| 96 |
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S 46.3902 51.4327 55.5884
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| 97 |
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S 46.4788 51.4699 55.5157
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| 98 |
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S 46.5467 51.4314 55.4415
|
| 99 |
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S 46.5462 51.3921 55.3579
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| 100 |
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S 46.4948 51.4616 55.4371
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| 101 |
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S 46.4408 51.5873 55.4548
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| 102 |
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S 46.3770 51.6961 55.4789
|
| 103 |
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S 46.2932 51.7964 55.5592
|
| 104 |
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S 46.2094 52.1420 55.5896
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| 105 |
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S 46.2026 52.6439 55.6128
|
| 106 |
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S 46.2785 53.0208 55.7513
|
| 107 |
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S 46.3949 53.1767 55.9568
|
| 108 |
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S 46.5189 53.2408 56.0868
|
| 109 |
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S 46.5783 53.2825 56.0896
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| 110 |
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S 46.5665 53.2569 56.1001
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| 111 |
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S 46.5512 53.2444 56.1066
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| 112 |
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S 46.5022 53.2166 56.1566
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| 113 |
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S 46.6018 53.1683 56.2225
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| 114 |
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S 46.6808 53.1619 56.1760
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| 115 |
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S 46.6814 53.1221 56.1618
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| 116 |
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S 46.6743 53.0717 56.2313
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| 117 |
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S 46.6397 53.1257 56.2930
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| 118 |
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S 46.5975 53.1107 56.3380
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| 119 |
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S 46.5710 53.0673 56.3350
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| 120 |
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| 121 |
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S 46.6312 53.0284 56.4369
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| 122 |
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S 46.6539 53.0784 56.4980
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| 123 |
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| 124 |
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S 46.7590 53.2190 56.6862
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| 125 |
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S 46.7527 53.2068 56.7945
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| 126 |
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S 46.6776 53.0412 56.8699
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| 127 |
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S 46.5515 52.8603 56.8908
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| 128 |
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S 46.4884 52.8290 56.8382
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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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S 46.4258 52.6052 57.3000
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| 136 |
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S 46.5156 52.6401 57.4693
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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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S 47.3060 52.5097 57.6851
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| 143 |
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S 47.5263 52.5052 57.5627
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| 144 |
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| 145 |
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S 47.9351 52.4975 57.4200
|
1clu_ligand_native_198/MCpath40.xyz
ADDED
|
@@ -0,0 +1,118 @@
|
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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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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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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|
|
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|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
| 1 |
+
116
|
| 2 |
+
116
|
| 3 |
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S 46.5128 51.6512 55.8418
|
| 4 |
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S 46.5974 51.6599 55.8391
|
| 5 |
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S 46.6793 51.7116 55.8166
|
| 6 |
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S 46.6997 51.7751 55.7790
|
| 7 |
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S 46.7281 51.8150 55.8068
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| 8 |
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S 46.7103 51.8547 55.8318
|
| 9 |
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S 46.7180 51.8222 55.8960
|
| 10 |
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S 46.7194 51.7935 55.9478
|
| 11 |
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S 46.6430 51.7596 55.9478
|
| 12 |
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S 46.6205 51.7515 55.9197
|
| 13 |
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S 46.6246 51.7286 55.8744
|
| 14 |
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S 46.6984 51.6994 55.8352
|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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S 46.8734 51.5839 55.7225
|
| 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 46.4857 51.5733 55.6102
|
| 27 |
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S 46.4643 51.5750 55.6927
|
| 28 |
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S 46.4857 51.6181 55.7382
|
| 29 |
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S 46.4432 51.6343 55.7815
|
| 30 |
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|
| 31 |
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|
| 32 |
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S 46.3623 51.6920 56.1295
|
| 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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S 46.3933 51.5379 56.2999
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| 51 |
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| 52 |
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S 46.3515 51.6562 56.5237
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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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S 46.3298 51.4459 56.6767
|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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S 46.5041 51.3644 57.0228
|
| 64 |
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S 46.4892 51.4461 57.0642
|
| 65 |
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S 46.4706 51.5312 57.1102
|
| 66 |
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S 46.4522 51.5924 57.1419
|
| 67 |
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S 46.4475 51.6648 57.2020
|
| 68 |
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S 46.4488 51.6643 57.2836
|
| 69 |
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S 46.4462 51.5676 57.3267
|
| 70 |
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S 46.4873 51.5371 57.4155
|
| 71 |
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S 46.4324 51.5629 57.4245
|
| 72 |
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S 46.4169 51.5716 57.4830
|
| 73 |
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S 46.4211 51.5715 57.6050
|
| 74 |
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S 46.4365 51.6319 57.7407
|
| 75 |
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S 46.4858 51.6261 57.7812
|
| 76 |
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S 46.4993 51.6044 57.7045
|
| 77 |
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S 46.5639 51.6085 57.6436
|
| 78 |
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S 46.5910 51.6108 57.6184
|
| 79 |
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S 46.5936 51.5620 57.7014
|
| 80 |
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S 46.5719 51.5632 57.7947
|
| 81 |
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S 46.5889 51.5572 57.8883
|
| 82 |
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S 46.6358 51.5735 57.8766
|
| 83 |
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S 46.5834 51.5721 57.8581
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| 84 |
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S 46.5107 51.5349 57.9282
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| 85 |
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|
| 86 |
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S 46.5088 51.4608 58.0101
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| 87 |
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S 46.5109 51.4472 58.0365
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| 88 |
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S 46.4968 51.4122 58.0599
|
| 89 |
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S 46.4895 51.3715 58.0521
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| 90 |
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S 46.4925 51.3760 58.0082
|
| 91 |
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S 46.5635 51.3478 58.0374
|
| 92 |
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S 46.5775 51.4148 58.0887
|
| 93 |
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S 46.5181 51.4743 58.0224
|
| 94 |
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S 46.4722 51.4473 58.0079
|
| 95 |
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S 46.4603 51.5373 58.0231
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| 96 |
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S 46.4952 51.5389 58.0819
|
| 97 |
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S 46.5121 51.5355 58.1489
|
| 98 |
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S 46.4966 51.5824 58.2732
|
| 99 |
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S 46.5509 51.6096 58.3904
|
| 100 |
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S 46.5223 51.6842 58.4989
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| 101 |
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S 46.4875 51.7908 58.5899
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| 102 |
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S 46.4699 51.9383 58.5830
|
| 103 |
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S 46.4455 52.0622 58.5579
|
| 104 |
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S 46.3794 52.1751 58.5018
|
| 105 |
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S 46.3648 52.2613 58.4095
|
| 106 |
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S 46.3284 52.2981 58.3890
|
| 107 |
+
S 46.3099 52.3410 58.3974
|
| 108 |
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S 46.3519 52.4333 58.3225
|
| 109 |
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S 46.4011 52.5509 58.2797
|
| 110 |
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S 46.4855 52.6077 58.2679
|
| 111 |
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S 46.6222 52.6454 58.2265
|
| 112 |
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S 46.6741 52.7430 58.1622
|
| 113 |
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S 46.6544 52.7805 58.0718
|
| 114 |
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S 46.6371 52.6930 57.9624
|
| 115 |
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S 46.6762 52.5965 57.9285
|
| 116 |
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S 46.6511 52.6007 57.9603
|
| 117 |
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S 46.7745 52.6326 57.9157
|
| 118 |
+
S 46.8750 52.7052 57.9208
|
1clu_ligand_native_198/MCpath41.xyz
ADDED
|
@@ -0,0 +1,80 @@
|
|
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|
| 1 |
+
78
|
| 2 |
+
78
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| 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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S 46.4974 51.8884 55.8969
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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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S 46.5178 51.8452 56.1620
|
| 19 |
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S 46.6001 51.8421 56.1218
|
| 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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S 46.6779 52.1592 56.0321
|
| 25 |
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S 46.6590 52.1227 56.0285
|
| 26 |
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S 46.6544 52.0110 56.0564
|
| 27 |
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S 46.6386 52.0112 56.0370
|
| 28 |
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S 46.6023 52.0267 56.0656
|
| 29 |
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S 46.6026 52.0495 56.0848
|
| 30 |
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S 46.5690 52.1223 56.0672
|
| 31 |
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S 46.5374 52.2073 56.1851
|
| 32 |
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S 46.5119 52.2888 56.2751
|
| 33 |
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S 46.4714 52.4095 56.4083
|
| 34 |
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S 46.4567 52.3313 56.4947
|
| 35 |
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S 46.4584 52.2694 56.5145
|
| 36 |
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S 46.3920 52.3533 56.4857
|
| 37 |
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S 46.3421 52.4081 56.4438
|
| 38 |
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S 46.3876 52.4519 56.4074
|
| 39 |
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S 46.3998 52.5035 56.3441
|
| 40 |
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|
| 41 |
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S 46.5508 52.4825 56.3403
|
| 42 |
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|
| 43 |
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S 46.5221 52.3861 56.3667
|
| 44 |
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S 46.4950 52.4294 56.2786
|
| 45 |
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S 46.5180 52.4053 56.2856
|
| 46 |
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S 46.5784 52.3548 56.3527
|
| 47 |
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S 46.5380 52.3334 56.5191
|
| 48 |
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S 46.5193 52.2372 56.6033
|
| 49 |
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S 46.4468 52.1851 56.6239
|
| 50 |
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S 46.4297 52.2013 56.5550
|
| 51 |
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S 46.4482 52.2640 56.4357
|
| 52 |
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|
| 53 |
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S 46.4665 52.3834 56.2389
|
| 54 |
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S 46.5286 52.5105 56.1465
|
| 55 |
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S 46.5964 52.6058 56.0751
|
| 56 |
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S 46.6596 52.6765 56.0995
|
| 57 |
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S 46.6552 52.6792 56.1432
|
| 58 |
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S 46.6754 52.6043 56.2307
|
| 59 |
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S 46.7427 52.6779 56.3385
|
| 60 |
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S 46.6815 52.7313 56.4918
|
| 61 |
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S 46.5783 52.6864 56.6432
|
| 62 |
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S 46.5959 52.5978 56.8061
|
| 63 |
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S 46.6488 52.5207 56.9721
|
| 64 |
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S 46.7448 52.5296 57.0662
|
| 65 |
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S 46.8569 52.5182 57.1221
|
| 66 |
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S 46.9789 52.4417 57.1756
|
| 67 |
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S 47.1958 52.4163 57.2051
|
| 68 |
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S 47.3878 52.4562 57.0947
|
| 69 |
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S 47.4537 52.4465 57.0720
|
| 70 |
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S 47.4366 52.4355 57.0943
|
| 71 |
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S 47.4417 52.4116 57.1148
|
| 72 |
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S 47.5115 52.3162 57.1868
|
| 73 |
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S 47.5977 52.2166 57.2437
|
| 74 |
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S 47.6242 52.1574 57.3533
|
| 75 |
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S 47.6736 52.1343 57.4973
|
| 76 |
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S 47.6857 52.0820 57.5318
|
| 77 |
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S 47.7589 52.0802 57.4944
|
| 78 |
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S 47.7886 52.1729 57.4425
|
| 79 |
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S 47.8365 52.2725 57.4225
|
| 80 |
+
S 47.8621 52.2315 57.4487
|
1clu_ligand_native_198/MCpath42.xyz
ADDED
|
@@ -0,0 +1,90 @@
|
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|
| 1 |
+
88
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| 2 |
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88
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| 7 |
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| 8 |
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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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| 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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|
| 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 48.1788 53.0320 56.3616
|
| 74 |
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S 48.1233 53.0567 56.4019
|
| 75 |
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S 48.0936 53.0253 56.3922
|
| 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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|
1clu_ligand_native_198/MCpath43.xyz
ADDED
|
@@ -0,0 +1,73 @@
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|
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|
|
|
| 1 |
+
71
|
| 2 |
+
71
|
| 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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S 46.6133 51.8818 55.7101
|
| 21 |
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S 46.6093 51.9940 55.6685
|
| 22 |
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S 46.5944 52.0461 55.7060
|
| 23 |
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S 46.6111 52.0593 55.7311
|
| 24 |
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S 46.6846 52.0925 55.7163
|
| 25 |
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S 46.6901 52.2307 55.7568
|
| 26 |
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S 46.7072 52.2455 55.8572
|
| 27 |
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S 46.7888 52.2127 55.9266
|
| 28 |
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S 46.7983 52.1904 56.0224
|
| 29 |
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S 46.7180 52.1273 56.0243
|
| 30 |
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S 46.6780 52.0862 55.9988
|
| 31 |
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S 46.7058 52.0860 56.0359
|
| 32 |
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S 46.6916 52.2152 56.1184
|
| 33 |
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S 46.7307 52.3849 56.2776
|
| 34 |
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S 46.7544 52.4477 56.3275
|
| 35 |
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|
| 36 |
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S 46.7294 52.5073 56.1916
|
| 37 |
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S 46.7268 52.4764 56.1511
|
| 38 |
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S 46.7202 52.4818 56.1438
|
| 39 |
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S 46.6635 52.4954 56.2353
|
| 40 |
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S 46.6062 52.4310 56.3031
|
| 41 |
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S 46.5998 52.3818 56.3825
|
| 42 |
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S 46.5469 52.3298 56.4335
|
| 43 |
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S 46.5563 52.2789 56.5127
|
| 44 |
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S 46.5568 52.3171 56.5465
|
| 45 |
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S 46.4901 52.3431 56.5125
|
| 46 |
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S 46.4130 52.3491 56.4595
|
| 47 |
+
S 46.4023 52.3868 56.4816
|
| 48 |
+
S 46.4473 52.4051 56.5019
|
| 49 |
+
S 46.3983 52.3827 56.5414
|
| 50 |
+
S 46.3295 52.3167 56.6327
|
| 51 |
+
S 46.3845 52.3006 56.7570
|
| 52 |
+
S 46.4805 52.2292 56.7611
|
| 53 |
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S 46.5979 52.1731 56.7067
|
| 54 |
+
S 46.5952 52.2391 56.6412
|
| 55 |
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S 46.5764 52.3099 56.6413
|
| 56 |
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S 46.5335 52.3504 56.6816
|
| 57 |
+
S 46.4765 52.3785 56.7209
|
| 58 |
+
S 46.3752 52.4284 56.7834
|
| 59 |
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S 46.3902 52.3504 56.8296
|
| 60 |
+
S 46.4681 52.3219 56.9298
|
| 61 |
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S 46.5282 52.3059 57.0720
|
| 62 |
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S 46.5396 52.3047 57.2340
|
| 63 |
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S 46.5930 52.2447 57.3203
|
| 64 |
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S 46.6330 52.2178 57.4412
|
| 65 |
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S 46.6544 52.1904 57.5329
|
| 66 |
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S 46.7260 52.2458 57.6064
|
| 67 |
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S 46.7891 52.3101 57.6457
|
| 68 |
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S 46.7739 52.2911 57.6558
|
| 69 |
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S 46.8267 52.3334 57.6506
|
| 70 |
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S 46.8509 52.3045 57.6808
|
| 71 |
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S 46.8821 52.3120 57.7416
|
| 72 |
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S 46.9166 52.3072 57.7052
|
| 73 |
+
S 47.1268 52.3301 57.7327
|
1clu_ligand_native_198/MCpath44.xyz
ADDED
|
@@ -0,0 +1,125 @@
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| 1 |
+
123
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| 2 |
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123
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| 3 |
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| 4 |
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| 5 |
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| 8 |
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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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S 46.3922 51.2920 56.2591
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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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S 46.7857 51.8187 56.3799
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| 48 |
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|
| 49 |
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S 46.9480 52.2091 56.3723
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| 50 |
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S 47.1207 52.3205 56.3862
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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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S 47.6268 52.6294 56.5943
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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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S 47.6729 53.2513 57.4823
|
| 90 |
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S 47.7260 53.3035 57.4845
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| 91 |
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S 47.7317 53.3481 57.4294
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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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|
| 104 |
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| 105 |
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S 47.5895 53.0832 57.9373
|
| 106 |
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| 107 |
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S 47.4945 53.2287 58.0353
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| 108 |
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S 47.5340 53.1936 58.0599
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| 109 |
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S 47.5661 53.1136 58.0759
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| 110 |
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S 47.5272 53.0916 58.1068
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| 111 |
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S 47.4971 53.0512 58.1057
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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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S 47.5252 53.4923 58.7000
|
| 125 |
+
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|
1clu_ligand_native_198/MCpath45.xyz
ADDED
|
@@ -0,0 +1,425 @@
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| 1 |
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423
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| 425 |
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1clu_ligand_native_198/MCpath46.xyz
ADDED
|
@@ -0,0 +1,90 @@
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| 1 |
+
88
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| 19 |
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| 27 |
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| 28 |
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| 29 |
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| 31 |
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| 32 |
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| 33 |
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| 41 |
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| 42 |
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| 47 |
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| 48 |
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| 50 |
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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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|
| 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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| 90 |
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|
1clu_ligand_native_198/MCpath47.xyz
ADDED
|
@@ -0,0 +1,142 @@
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| 1 |
+
140
|
| 2 |
+
140
|
| 3 |
+
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|
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1clu_ligand_native_198/MCpath48.xyz
ADDED
|
@@ -0,0 +1,135 @@
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| 1 |
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133
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| 129 |
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S 46.3356 52.4333 58.2688
|
| 130 |
+
S 46.3112 52.4181 58.3337
|
| 131 |
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S 46.3436 52.5374 58.4149
|
| 132 |
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S 46.3609 52.5148 58.5369
|
| 133 |
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S 46.3006 52.5423 58.6133
|
| 134 |
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S 46.2621 52.6705 58.6889
|
| 135 |
+
S 46.2828 52.6836 58.7143
|
1clu_ligand_native_198/MCpath49.xyz
ADDED
|
@@ -0,0 +1,146 @@
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| 1 |
+
144
|
| 2 |
+
144
|
| 3 |
+
S 46.6206 51.7108 55.7842
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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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| 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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S 46.4722 52.4804 56.4029
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| 49 |
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S 46.5200 52.5190 56.4312
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| 50 |
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S 46.5970 52.5134 56.4046
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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S 46.5468 52.7171 56.4992
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| 55 |
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|
| 56 |
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S 46.5225 52.8929 56.4818
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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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S 46.3562 53.2418 56.1294
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| 66 |
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S 46.4179 53.2605 56.1217
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| 67 |
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S 46.4386 53.2912 56.1506
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| 68 |
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S 46.4290 53.3894 56.2004
|
| 69 |
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S 46.4613 53.4968 56.3198
|
| 70 |
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S 46.4278 53.4816 56.3771
|
| 71 |
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S 46.4335 53.4438 56.3704
|
| 72 |
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S 46.4576 53.4992 56.3124
|
| 73 |
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S 46.4342 53.5122 56.2970
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| 74 |
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S 46.4884 53.5247 56.3464
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| 75 |
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S 46.5680 53.5979 56.3769
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| 76 |
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S 46.6166 53.6814 56.4448
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| 77 |
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S 46.6732 53.7240 56.5005
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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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| 95 |
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| 96 |
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| 97 |
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S 46.4369 53.7035 56.5647
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| 98 |
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S 46.4337 53.7813 56.5478
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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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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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S 46.3754 54.3921 56.5070
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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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S 47.9350 54.4246 56.4277
|
| 127 |
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|
| 128 |
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S 48.1402 54.1075 56.4221
|
| 129 |
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|
| 130 |
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S 48.1435 53.9292 56.3611
|
| 131 |
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S 48.1094 53.8333 56.3717
|
| 132 |
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|
| 133 |
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|
| 134 |
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|
| 135 |
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S 48.4703 53.2551 56.1846
|
| 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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|
| 146 |
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|
1clu_ligand_native_198/MCpath5.xyz
ADDED
|
@@ -0,0 +1,190 @@
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| 1 |
+
188
|
| 2 |
+
188
|
| 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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| 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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S 46.6589 51.4306 56.2095
|
| 38 |
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S 46.6542 51.3295 56.2723
|
| 39 |
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S 46.5776 51.2699 56.3374
|
| 40 |
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S 46.5462 51.2420 56.3032
|
| 41 |
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S 46.5393 51.1598 56.3741
|
| 42 |
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S 46.5319 51.2048 56.4644
|
| 43 |
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S 46.5337 51.2242 56.4400
|
| 44 |
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| 190 |
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1clu_ligand_native_198/MCpath50.xyz
ADDED
|
@@ -0,0 +1,107 @@
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| 1 |
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105
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105
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| 32 |
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| 33 |
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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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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 87 |
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| 88 |
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|
| 94 |
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| 107 |
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1clu_ligand_native_198/MCpath6.xyz
ADDED
|
@@ -0,0 +1,193 @@
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|
| 1 |
+
191
|
| 2 |
+
191
|
| 3 |
+
S 46.4437 51.6182 55.8405
|
| 4 |
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S 46.4348 51.5978 55.8219
|
| 5 |
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S 46.4583 51.5874 55.8287
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| 6 |
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| 7 |
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S 46.4537 51.5633 55.8604
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| 8 |
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S 46.3888 51.6235 55.9529
|
| 9 |
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|
| 10 |
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|
| 11 |
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S 46.2933 51.6387 56.0519
|
| 12 |
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S 46.3559 51.6182 56.1034
|
| 13 |
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S 46.4066 51.5834 56.0479
|
| 14 |
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S 46.4167 51.5231 55.9722
|
| 15 |
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S 46.3991 51.4510 55.9473
|
| 16 |
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S 46.3939 51.4098 55.9966
|
| 17 |
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|
| 18 |
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S 46.4456 51.5921 56.1233
|
| 19 |
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|
| 20 |
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S 46.4398 51.6262 56.0072
|
| 21 |
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S 46.5525 51.5597 56.0196
|
| 22 |
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S 46.7008 51.5117 56.0392
|
| 23 |
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S 46.7660 51.5480 55.9953
|
| 24 |
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S 46.7599 51.6447 55.9851
|
| 25 |
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S 46.7636 51.6900 56.0350
|
| 26 |
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S 46.7034 51.6690 56.1887
|
| 27 |
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S 46.6736 51.6858 56.3159
|
| 28 |
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S 46.6241 51.6951 56.3746
|
| 29 |
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S 46.5939 51.6921 56.3364
|
| 30 |
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S 46.5778 51.7202 56.3389
|
| 31 |
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S 46.5518 51.7114 56.3206
|
| 32 |
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S 46.5359 51.7461 56.3161
|
| 33 |
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|
| 34 |
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S 46.5352 51.7309 56.3377
|
| 35 |
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S 46.5341 51.7469 56.3345
|
| 36 |
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S 46.5095 51.7985 56.3391
|
| 37 |
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S 46.5019 51.8781 56.3269
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| 38 |
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S 46.4315 52.0467 56.3217
|
| 39 |
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|
| 40 |
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S 46.4049 52.4423 56.3424
|
| 41 |
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S 46.4462 52.6284 56.3372
|
| 42 |
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| 43 |
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S 46.4177 52.7575 56.3982
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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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S 46.3698 52.6803 56.4218
|
| 50 |
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S 46.3539 52.7037 56.4323
|
| 51 |
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S 46.4152 52.7756 56.4665
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| 52 |
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S 46.4968 52.7932 56.4130
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| 53 |
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S 46.5588 52.7283 56.2824
|
| 54 |
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S 46.6104 52.6431 56.2538
|
| 55 |
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S 46.6510 52.6020 56.1763
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| 56 |
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S 46.6312 52.5696 56.2264
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| 57 |
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S 46.6390 52.5649 56.3086
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| 58 |
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S 46.7083 52.5751 56.4221
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| 59 |
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S 46.7538 52.5593 56.5368
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| 60 |
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S 46.7948 52.6014 56.5352
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| 61 |
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S 46.7721 52.6285 56.5362
|
| 62 |
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S 46.7116 52.5787 56.5640
|
| 63 |
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S 46.6712 52.6141 56.5266
|
| 64 |
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S 46.5829 52.6015 56.4786
|
| 65 |
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S 46.5248 52.5222 56.5264
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| 66 |
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S 46.5805 52.5140 56.4720
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| 67 |
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S 46.6175 52.5059 56.3720
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| 68 |
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S 46.6819 52.4743 56.3440
|
| 69 |
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S 46.7624 52.4621 56.3619
|
| 70 |
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S 46.7159 52.5171 56.4425
|
| 71 |
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S 46.6636 52.5014 56.4607
|
| 72 |
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S 46.6153 52.4621 56.4548
|
| 73 |
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S 46.5875 52.5329 56.4353
|
| 74 |
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S 46.5337 52.6213 56.4001
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| 75 |
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S 46.4942 52.6169 56.4069
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| 76 |
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S 46.4977 52.6094 56.4235
|
| 77 |
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S 46.5109 52.6600 56.4506
|
| 78 |
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S 46.4790 52.6703 56.4767
|
| 79 |
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S 46.4372 52.6777 56.4585
|
| 80 |
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S 46.3634 52.6862 56.4595
|
| 81 |
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S 46.3932 52.6597 56.5134
|
| 82 |
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S 46.4518 52.6301 56.5133
|
| 83 |
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S 46.4813 52.6402 56.5478
|
| 84 |
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S 46.4890 52.6409 56.5826
|
| 85 |
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S 46.4734 52.6587 56.6206
|
| 86 |
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S 46.4001 52.6817 56.6187
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| 87 |
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S 46.4118 52.6601 56.5689
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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S 46.4906 53.0939 56.4890
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| 92 |
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S 46.4921 53.3250 56.5677
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| 93 |
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S 46.5298 53.5321 56.6249
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| 94 |
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S 46.5555 53.6879 56.6519
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| 95 |
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S 46.6301 53.8187 56.5773
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| 96 |
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S 46.6620 53.9003 56.5380
|
| 97 |
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S 46.6831 53.9194 56.5132
|
| 98 |
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S 46.6988 53.8669 56.4004
|
| 99 |
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S 46.6416 53.8076 56.3242
|
| 100 |
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S 46.5321 53.7716 56.2710
|
| 101 |
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S 46.4325 53.6699 56.2074
|
| 102 |
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S 46.4229 53.6305 56.1542
|
| 103 |
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S 46.4319 53.6744 56.1893
|
| 104 |
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S 46.4711 53.7569 56.2704
|
| 105 |
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S 46.4823 53.7291 56.2408
|
| 106 |
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S 46.4695 53.6992 56.2314
|
| 107 |
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S 46.3716 53.7707 56.2875
|
| 108 |
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S 46.3482 53.7723 56.3085
|
| 109 |
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S 46.3381 53.7038 56.3577
|
| 110 |
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S 46.3727 53.7185 56.5098
|
| 111 |
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S 46.4387 53.8204 56.5938
|
| 112 |
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S 46.5193 53.9138 56.6485
|
| 113 |
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S 46.5306 53.9553 56.6140
|
| 114 |
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S 46.4942 53.9918 56.5039
|
| 115 |
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S 46.4361 54.0732 56.4951
|
| 116 |
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S 46.3665 54.0860 56.5647
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| 117 |
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S 46.3464 54.0378 56.6608
|
| 118 |
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|
| 119 |
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|
| 120 |
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S 46.2663 54.1081 56.5654
|
| 121 |
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S 46.3299 54.1793 56.5092
|
| 122 |
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S 46.3993 54.1911 56.5146
|
| 123 |
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S 46.4965 54.1673 56.5241
|
| 124 |
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|
| 125 |
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|
| 126 |
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|
| 127 |
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S 46.4941 54.5525 56.4771
|
| 128 |
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S 46.4931 54.5812 56.5595
|
| 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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S 46.4580 54.6878 56.8341
|
| 142 |
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S 46.4212 54.6392 57.0258
|
| 143 |
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S 46.4606 54.6458 57.2281
|
| 144 |
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S 46.5094 54.6460 57.4482
|
| 145 |
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S 46.5503 54.6982 57.7159
|
| 146 |
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S 46.5720 54.6338 57.8428
|
| 147 |
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S 46.6376 54.4582 57.9021
|
| 148 |
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S 46.6964 54.3923 57.8483
|
| 149 |
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S 46.7879 54.2887 57.8201
|
| 150 |
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S 46.7735 54.2059 57.8647
|
| 151 |
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S 46.6748 54.1198 57.9564
|
| 152 |
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S 46.5694 54.1048 58.0363
|
| 153 |
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S 46.5007 54.1303 58.1082
|
| 154 |
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S 46.4334 54.1361 58.1093
|
| 155 |
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S 46.3526 54.0961 58.0970
|
| 156 |
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S 46.3479 53.9839 58.1496
|
| 157 |
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S 46.3660 53.9637 58.1639
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| 158 |
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S 46.4591 53.9997 58.1804
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| 159 |
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S 46.5675 54.0539 58.3226
|
| 160 |
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S 46.6405 54.0503 58.5043
|
| 161 |
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S 46.7242 53.9873 58.6714
|
| 162 |
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S 46.7081 53.9060 58.7342
|
| 163 |
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S 46.6274 53.8073 58.6971
|
| 164 |
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S 46.5116 53.7722 58.6913
|
| 165 |
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|
| 166 |
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S 46.3857 54.0126 58.7300
|
| 167 |
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|
| 168 |
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|
| 169 |
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S 46.4581 54.1672 58.7173
|
| 170 |
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S 46.5221 54.1474 58.7829
|
| 171 |
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S 46.5022 54.0603 58.8349
|
| 172 |
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S 46.4593 53.9545 58.7850
|
| 173 |
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S 46.3934 53.8840 58.7535
|
| 174 |
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S 46.4057 53.8030 58.7332
|
| 175 |
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S 46.3761 53.8116 58.7537
|
| 176 |
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S 46.3640 53.8619 58.7851
|
| 177 |
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S 46.3539 53.9098 58.8739
|
| 178 |
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|
| 179 |
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|
| 180 |
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|
| 181 |
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S 46.1619 54.0207 59.1693
|
| 182 |
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S 46.1834 54.1330 59.1950
|
| 183 |
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S 46.2351 54.1671 59.2184
|
| 184 |
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S 46.2147 54.1712 59.2736
|
| 185 |
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S 46.2305 54.2470 59.3566
|
| 186 |
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|
| 187 |
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|
| 188 |
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S 46.2082 54.5426 59.5840
|
| 189 |
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|
| 190 |
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S 46.1221 54.6155 59.6533
|
| 191 |
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S 46.2120 54.6360 59.6647
|
| 192 |
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|
| 193 |
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|
1clu_ligand_native_198/MCpath7.xyz
ADDED
|
@@ -0,0 +1,200 @@
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|
| 1 |
+
198
|
| 2 |
+
198
|
| 3 |
+
S 46.6685 51.4968 55.6712
|
| 4 |
+
S 46.6325 51.4857 55.7410
|
| 5 |
+
S 46.6069 51.4826 55.7319
|
| 6 |
+
S 46.5615 51.5350 55.7490
|
| 7 |
+
S 46.5698 51.5185 55.6999
|
| 8 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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1clu_ligand_native_198/MCpath8.xyz
ADDED
|
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|
| 1 |
+
175
|
| 2 |
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175
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| 3 |
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| 4 |
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| 13 |
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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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S 46.4210 51.3900 56.4672
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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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S 46.5486 51.5385 56.4592
|
| 49 |
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S 46.5110 51.6000 56.5148
|
| 50 |
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S 46.5388 51.5881 56.5675
|
| 51 |
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S 46.5786 51.5825 56.6091
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| 52 |
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S 46.5743 51.6028 56.5556
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| 53 |
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S 46.6017 51.6158 56.5151
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| 54 |
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S 46.5749 51.5417 56.5518
|
| 55 |
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S 46.4465 51.4991 56.5446
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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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