[Info: 13:03:27.

809] Started Filelogger

[Info: 13:03:27.965] This software is licensed to: PP - The Hacker (National Def
unct Lab)
[Info: 13:03:27.965] The license will expire on: January 01 2099
[Info: 13:03:27.981] ElementTable with 104 elements loaded.
[Info: 13:03:27.981] getLigandPreparationTemplatePath returned: C:/Program Files
/Molegro/MVD/Misc/Data/PreparationTemplate.xml
[Debug: 13:03:27.981] Loaded template definitions.
[Info: 13:03:27.981] Reading Protein Preparation table.
[Info: 13:03:28.012] getRerankCoefficientsPath returned: C:/Program Files/Molegr
o/MVD/Misc/Data/RerankingCoefficients.txt
[Info: 13:03:28.012] Loaded script from path: D:/docking reports/sunder boss
[Info: 13:03:28.012] Parsing script: D:/docking reports/sunder boss/script.mvdsc
ript
[Debug: 13:03:28.012] Parsing line 5 of 13: DOCKSETTINGS maxIterations=1500;runs
=10;ignoreSimilarPoses=true;IgnoreSimilarPosesThreshold=1;MaxPoses=5
[Debug: 13:03:28.028] MEMUSAGE !MEM-DELTA: 12 (WS: 12 PF: 0) for [DOCKSETTINGS m
axIterations=1500;runs=10;ignoreSimilarPoses=true;IgnoreSimilarPosesThreshold=1;
MaxPoses=5]
[Debug: 13:03:28.028] Parsing line 6 of 13: EVALUATORTYPE MolDockGrid
[Debug: 13:03:28.028] Parsing line 7 of 13: EVALUATOR cropdistance=0;gridresolut
ion=0.30;ligandes=false;sp2sp2bond=false;internalhbond=false;hbond90=true;Displa
ceWater=false
[Debug: 13:03:28.043] Parsing line 8 of 13: OPTIMIZERTYPE MSE
[Debug: 13:03:28.043] Parsing line 9 of 13: OPTIMIZER populationsize=50;cavity=t
rue;creationEnergyThreshold=100;poseGenerator=10,10,30;recombine=true;maxsimplex
=750;simplexsteps=300;simplexdistancefactor=1;clusterthreshold=1.00;keepmaxposes
=5
[Debug: 13:03:28.043] Parsing line 10 of 13: LOAD "Unnamed_complex.mvdml"
[Debug: 13:03:28.043] Parsing line 11 of 13: DOCK
[Debug: 13:03:28.043] Parsing line 12 of 13: NEW
[Info: 13:03:28.075] Script succesfully parsed.
[Debug: 13:03:28.075] Executing line 5 of 13: DOCKSETTINGS maxIterations=1500;ru
ns=10;ignoreSimilarPoses=true;IgnoreSimilarPosesThreshold=1;MaxPoses=5.
[Debug: 13:03:28.075] Executing line 6 of 13: EVALUATORTYPE MolDockGrid.
[Debug: 13:03:28.075] Executing line 7 of 13: EVALUATOR cropdistance=0;gridresol
ution=0.30;ligandes=false;sp2sp2bond=false;internalhbond=false;hbond90=true;Disp
laceWater=false.
[Debug: 13:03:28.075] Executing line 8 of 13: OPTIMIZERTYPE MSE.
[Debug: 13:03:28.106] Executing line 9 of 13: OPTIMIZER populationsize=50;cavity
=true;creationEnergyThreshold=100;poseGenerator=10,10,30;recombine=true;maxsimpl
ex=750;simplexsteps=300;simplexdistancefactor=1;clusterthreshold=1.00;keepmaxpos
es=5.
[Debug: 13:03:28.106] Executing line 10 of 13: LOAD "Unnamed_complex.mvdml".
[Info: 13:03:30.149] Loaded workspace D:/docking reports/sunder boss/Unnamed_com
plex.mvdml in 2.043 seconds.
[Info: 13:03:30.149] Workspace D:/docking reports/sunder boss/Unnamed_complex.mv
dml loaded.
[Debug: 13:03:30.149] Choose atom 9 as center of the torsion tree
[Debug: 13:03:30.149] Number of rotation angles found: 4
[Debug: 13:03:30.149] Choose atom 5 as center of the torsion tree
[Debug: 13:03:30.149] Number of rotation angles found: 1
[Debug: 13:03:30.149] Choose atom 6 as center of the torsion tree
[Debug: 13:03:30.149] Number of rotation angles found: 1
[Debug: 13:03:30.149] Choose atom 8 as center of the torsion tree
[Debug: 13:03:30.149] Number of rotation angles found: 2
[Debug: 13:03:30.149] MEMUSAGE !MEM-DELTA: 15588 (WS: 7752 PF: 7836) for [LOAD "
Unnamed_complex.mvdml"]
[Debug: 13:03:30.149] Executing line 11 of 13: DOCK.
[Info: 13:03:30.149] Using MolegroGridEvaluator.

[Debug: 13:03:30.149] Created Evaluator

[Debug: 13:03:30.149] Created Evaluator
[Info: 13:03:30.165] Found grid in workspace.
[Debug: 13:03:30.165] cropdistance: 0
[Debug: 13:03:30.165] gridresolution: 0.3
[Debug: 13:03:30.165] calcLigandElectrostatics: false
[Debug: 13:03:30.165] useSp2Sp2Bond: false
[Debug: 13:03:30.165] Set internalHBond to: false
[Info: 13:03:30.165] Notice: MolegroGridEvaluator ignores hbond90 argument.
[Debug: 13:03:30.165] displaceWater: false
[Info: 13:03:30.165] Setting evaluator init string:cropdistance=0;gridresolution
=0.30;ligandes=false;sp2sp2bond=false;internalhbond=false;hbond90=true;DisplaceW
ater=false
[Info: 13:03:30.181] You are using MolDock SE optimizer
[Info: 13:03:30.181] Creating MolDock SE instance.
[Info: 13:03:30.196] With the following evaluator: MolegroGridEvaluator
[Debug: 13:03:30.196] MolDock SE. Setting max iterations to: 1500
[Debug: 13:03:30.196] MolDock SE: setting parameter populationsize to 50
[Debug: 13:03:30.196] MolDock SE: setting parameter cavity to true
[Debug: 13:03:30.196] MolDock SE: setting parameter creationenergythreshold to 1
00
[Debug: 13:03:30.196] MolDock SE: setting parameter posegenerator to 10,10,30
[Debug: 13:03:30.196] MolDock SE: setting parameter recombine to true
[Debug: 13:03:30.196] MolDock SE: setting parameter maxsimplex to 750
[Debug: 13:03:30.196] MolDock SE: setting parameter simplexsteps to 300
[Debug: 13:03:30.196] MolDock SE: setting parameter simplexdistancefactor to 1
[Debug: 13:03:30.196] MolDock SE: setting parameter clusterthreshold to 1.00
[Debug: 13:03:30.196] MolDock SE: setting parameter keepmaxposes to 5
[Info: 13:03:30.196] Setting optimizer init string:populationsize=50;cavity=true
;creationEnergyThreshold=100;poseGenerator=10,10,30;recombine=true;maxsimplex=75
0;simplexsteps=300;simplexdistancefactor=1;clusterthreshold=1.00;keepmaxposes=5
[Info: 13:03:30.196] The random seed used for this session is: 3326615267
[Info: 13:03:30.196] Optimizer: MolDock SE params: populationsize=50, randomizel
igand=1, cavity=1, recombine=1, creationenergythreshold=100, simplexdistancefact
or=1, simplexsteps=300, stepsize=[0.6,1.66667,0.05,0.5], mutatefactor=0.3, debug
=0, preoptimize=0, mutate2=0, mutate1=0, deoptimize=0, localoptimize=0, maxsimpl
ex=750, posegenerator=[10,10,30]
[Info: 13:03:30.212] Evaluator: Grid Resolution: 0.3. Torsion scheme: 1 Damp fac
tor: 1 Cropdistance: 0 Include ligand electrostatics: No
Use Sp2Sp2 bond
term: No
Skip torsion term: No Use EPenal: Yes Use EIntra: Yes Use EInt
er: Yes
Max iterations: 1500
Ignore structural waters: No
Ignore c
ofactors: No
Tabu Clustering: disabled, treshold: 2, penalty: 100, rmsd calc:
id.
SoftenPotential: false
[Info: 13:03:30.212] Creating Docking Results file: D:/docking reports/sunder bo
ss/DockingResults.mvdresults
[Debug: 13:03:30.321] Succesfully created output stream: D:/docking reports/sund
er boss/DockingResults.mvdresults
[Debug: 13:03:30.321] Created Evaluator
[Debug: 13:03:30.321] Created Evaluator
[Debug: 13:03:30.321] cropdistance: 0
[Debug: 13:03:30.321] gridresolution: 0.3
[Debug: 13:03:30.321] calcLigandElectrostatics: false
[Debug: 13:03:30.321] useSp2Sp2Bond: false
[Debug: 13:03:30.321] Set internalHBond to: false
[Info: 13:03:30.321] Notice: MolegroGridEvaluator ignores hbond90 argument.
[Debug: 13:03:30.321] displaceWater: false
[Info: 13:03:30.321] Docking ligand: diclofenac
[Info: 13:03:30.399] Beginning run 1 out of 10.
[Info: 13:03:30.399] Source Ligand was randomized. This will destroy its origina
l orientation.

[Debug: 13:03:30.415] PoseGenerator: Min, Quick, Max: 10,10,30

[Info: 13:03:30.415] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:03:30.430] Reading 626 values.
[Info: 13:03:30.446] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:03:30.524] Reading 2378 values.
[Info: 13:03:30.524] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:03:30.586] Reading 1868 values.
[Info: 13:03:30.602] We are docking from the current active ligand: diclofenac
[Debug: 13:03:30.602] Created MoleculeGrid from molecules @ 112909928
[Debug: 13:03:30.602] Registered energy-grid at 112909928
[Info: 13:03:30.602] Started creating grid: Radius: 20, Resolution: 0.3, Points
per side: 133, Total points: 2352637, Layers: 5, Mem: 89.75.
[Info: 13:04:15.410] Created grid with 2352637 points, 5748 atoms, 231191215 ent
ries written.
[Debug: 13:04:15.426] Testing energy grid on input (rotated) ligand. Energy:1064
2
[Info: 13:04:15.426] Cavity information found in workspace.
[Info: 13:04:15.426] No cavity grid found. Creating new.
[Debug: 13:04:15.441] Creating MoleculeGrid from project @ 74447944
[Debug: 13:04:15.441] MoleculeGrid from Project: spacing: 0.8, radius: 39.7694,
indices: 970299, layers: 1 (99,99,99)
[Debug: 13:04:15.457] Adding cavities (1) to molecule grid
[Info: 13:04:15.457] After restricting cavities to search space region, 1938 cav
ity points are presents, 197 cavity points were discarded
[Info: 13:04:15.488] Started Measuring: Ligand diclofenac: run 1 out of 10.
[Info: 13:04:15.675] Turning off construction of new poses. (iteration: 4)
[Info: 13:04:16.986] Iteration: 10. Lowest Energy: -91.3202.
[Info: 13:04:18.873] Iteration: 80. Lowest Energy: -91.7589.
[Info: 13:04:20.636] Iteration: 150. Lowest Energy: -91.9464.
[Info: 13:04:20.886] Iteration: 160. Lowest Energy: -92.1881.
[Info: 13:04:21.761] Iteration: 200. Lowest Energy: -92.2705.
[Info: 13:04:22.229] Iteration: 220. Lowest Energy: -92.7251.
[Info: 13:04:22.666] Iteration: 240. Lowest Energy: -92.7431.
[Info: 13:04:23.103] Iteration: 260. Lowest Energy: -92.7451.
[Info: 13:04:23.914] Iteration: 300. Lowest Energy: -92.7455.
[Info: 13:04:24.133] Iteration: 310. Lowest Energy: -92.746.
[Info: 13:04:24.523] Iteration: 330. Lowest Energy: -92.7483.
[Info: 13:04:24.897] Iteration: 350. Lowest Energy: -92.7492.
[Info: 13:04:25.069] Iteration: 360. Lowest Energy: -92.7493.
[Info: 13:04:25.240] Iteration: 370. Lowest Energy: -92.7507.
[Info: 13:04:25.802] Iteration: 410. Lowest Energy: -92.7507.
[Info: 13:04:26.332] Iteration: 450. Lowest Energy: -92.7507.
[Info: 13:04:26.691] Iteration: 480. Lowest Energy: -92.7508.
[Info: 13:04:27.221] Iteration: 520. Lowest Energy: -92.7508.
[Info: 13:04:27.471] Iteration: 550. Lowest Energy: -92.7508.
[Info: 13:04:27.689] Iteration: 570. Lowest Energy: -92.7509.
[Info: 13:04:27.814] Iteration: 580. Lowest Energy: -92.751.
[Info: 13:04:27.892] Iteration: 590. Lowest Energy: -92.751.
[Info: 13:04:28.235] Iteration: 640. Lowest Energy: -92.7513.
[Info: 13:04:28.438] Iteration: 710. Lowest Energy: -92.7514.
[Info: 13:04:28.579] Docking run finished due to max iterations.
[Info: 13:04:28.579] Time = 13.091 s for 'Ligand diclofenac: run 1 out of 10.'.
[Debug: 13:04:28.594] MolDock SE::getBestSolutions
[Debug: 13:04:28.594] performClustering:50
[Info: 13:04:28.594] Found 2 automorphism(s) for diclofenac
[Info: 13:04:28.594] Pose: 0
Name: diclofenac
Energy: -92.7514
RMSD: 0

[Info: 13:04:28.594] Pose: 1

Name: diclofenac
Energy: -86.8992
RMSD: 0
[Info: 13:04:28.610] Pose: 2
Name: diclofenac
Energy: -86.3892
RMSD: 0
[Info: 13:04:28.641] Beginning run 2 out of 10.
[Info: 13:04:28.657] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:04:28.657] Deleting PoseGenerator
[Debug: 13:04:28.657] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:04:28.657] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:04:28.688] Reading 626 values.
[Info: 13:04:28.688] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:04:28.766] Reading 2378 values.
[Info: 13:04:28.766] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:04:28.844] Reading 1868 values.
[Info: 13:04:28.844] We are docking from the current active ligand: diclofenac
[Debug: 13:04:28.844] Testing energy grid on input (rotated) ligand. Energy:1062
9.9
[Info: 13:04:28.844] Cavity information found in workspace.
[Info: 13:04:28.844] Shared cavity grid found. Reusing it.
[Info: 13:04:28.859] Started Measuring: Ligand diclofenac: run 2 out of 10.
[Info: 13:04:29.031] Turning off construction of new poses. (iteration: 3)
[Info: 13:04:29.561] Iteration: 10. Lowest Energy: -94.787.
[Info: 13:04:30.139] Iteration: 30. Lowest Energy: -96.9017.
[Debug: 13:04:30.326] Evaluations #/s: 232.147 [Accumulated: 13930] [Info: 13:04:30.997] Iteration: 60. Lowest Energy: -97.4433.
[Info: 13:04:31.293] Iteration: 70. Lowest Energy: -97.6592.
[Info: 13:04:31.589] Iteration: 80. Lowest Energy: -97.6689.
[Info: 13:04:32.416] Iteration: 110. Lowest Energy: -97.8384.
[Info: 13:04:32.962] Iteration: 130. Lowest Energy: -97.8783.
[Info: 13:04:33.758] Iteration: 160. Lowest Energy: -97.9048.
[Info: 13:04:34.054] Iteration: 170. Lowest Energy: -97.9065.
[Info: 13:04:35.084] Iteration: 210. Lowest Energy: -97.9072.
[Info: 13:04:35.989] Iteration: 250. Lowest Energy: -97.9092.
[Info: 13:04:36.800] Iteration: 290. Lowest Energy: -97.9093.
[Info: 13:04:37.003] Iteration: 300. Lowest Energy: -97.9113.
[Info: 13:04:37.595] Iteration: 330. Lowest Energy: -97.9118.
[Info: 13:04:38.063] Iteration: 360. Lowest Energy: -97.9119.
[Info: 13:04:38.485] Iteration: 390. Lowest Energy: -97.912.
[Info: 13:04:38.656] Iteration: 400. Lowest Energy: -97.9121.
[Info: 13:04:38.953] Iteration: 420. Lowest Energy: -97.9121.
[Info: 13:04:39.733] Iteration: 480. Lowest Energy: -97.9122.
[Info: 13:04:39.857] Iteration: 490. Lowest Energy: -97.9123.
[Info: 13:04:40.341] Iteration: 540. Lowest Energy: -97.9123.
[Info: 13:04:40.435] Iteration: 550. Lowest Energy: -97.9123.
[Info: 13:04:40.559] Iteration: 560. Lowest Energy: -97.9126.
[Info: 13:04:40.715] Iteration: 580. Lowest Energy: -97.9126.
[Info: 13:04:40.809] Iteration: 590. Lowest Energy: -97.9126.
[Info: 13:04:41.308] Iteration: 670. Lowest Energy: -97.9126.
[Info: 13:04:41.542] Iteration: 710. Lowest Energy: -97.9126.
[Info: 13:04:41.605] Iteration: 720. Lowest Energy: -97.9127.
[Info: 13:04:41.823] Docking run finished due to max iterations.
[Info: 13:04:41.840] Time = 12.981 s for 'Ligand diclofenac: run 2 out of 10.'.
[Debug: 13:04:41.840] MolDock SE::getBestSolutions
[Debug: 13:04:41.840] performClustering:50
[Info: 13:04:41.840] Pose: 0
Name: diclofenac
Energy: -97.9127
RMSD: 0

[Info: 13:04:41.840] Pose: 1

Name: diclofenac
Energy: -91.8947
RMSD: 0
[Info: 13:04:41.855] Pose: 2
Name: diclofenac
Energy: -90.1573
RMSD: 0
[Info: 13:04:41.855] Pose: 3
Name: diclofenac
Energy: -88.2057
RMSD: 0
[Info: 13:04:41.886] Beginning run 3 out of 10.
[Info: 13:04:41.918] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:04:41.918] Deleting PoseGenerator
[Debug: 13:04:41.918] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:04:41.918] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:04:41.949] Reading 626 values.
[Info: 13:04:41.949] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:04:42.027] Reading 2378 values.
[Info: 13:04:42.042] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:04:42.105] Reading 1868 values.
[Info: 13:04:42.105] We are docking from the current active ligand: diclofenac
[Debug: 13:04:42.105] Testing energy grid on input (rotated) ligand. Energy:1063
1.7
[Info: 13:04:42.105] Cavity information found in workspace.
[Info: 13:04:42.120] Shared cavity grid found. Reusing it.
[Info: 13:04:42.136] Started Measuring: Ligand diclofenac: run 3 out of 10.
[Info: 13:04:42.354] Turning off construction of new poses. (iteration: 5)
[Info: 13:04:43.540] Iteration: 10. Lowest Energy: -93.7515.
[Info: 13:04:43.836] Iteration: 20. Lowest Energy: -94.7636.
[Info: 13:04:44.414] Iteration: 40. Lowest Energy: -96.1292.
[Info: 13:04:45.194] Iteration: 70. Lowest Energy: -97.1758.
[Info: 13:04:46.941] Iteration: 140. Lowest Energy: -97.2878.
[Info: 13:04:48.314] Iteration: 200. Lowest Energy: -97.289.
[Info: 13:04:48.719] Iteration: 220. Lowest Energy: -97.2975.
[Info: 13:04:48.906] Iteration: 230. Lowest Energy: -97.3269.
[Info: 13:04:49.109] Iteration: 240. Lowest Energy: -97.3577.
[Info: 13:04:50.466] Iteration: 320. Lowest Energy: -97.5444.
[Info: 13:04:50.825] Iteration: 340. Lowest Energy: -97.5475.
[Info: 13:04:51.153] Iteration: 360. Lowest Energy: -97.5541.
[Info: 13:04:51.340] Iteration: 370. Lowest Energy: -98.081.
[Info: 13:04:51.590] Iteration: 380. Lowest Energy: -98.0965.
[Info: 13:04:52.650] Iteration: 450. Lowest Energy: -98.1126.
[Info: 13:04:53.183] Iteration: 490. Lowest Energy: -98.1525.
[Info: 13:04:53.557] Iteration: 520. Lowest Energy: -98.2145.
[Info: 13:04:54.056] Iteration: 560. Lowest Energy: -98.27.
[Info: 13:04:54.446] Iteration: 610. Lowest Energy: -98.295.
[Info: 13:04:54.790] Docking run finished due to max iterations.
[Info: 13:04:54.790] Time = 12.654 s for 'Ligand diclofenac: run 3 out of 10.'.
[Debug: 13:04:54.805] MolDock SE::getBestSolutions
[Debug: 13:04:54.805] performClustering:50
[Info: 13:04:54.805] Pose: 0
Name: diclofenac
Energy: -98.295 RMSD: 0
[Info: 13:04:54.805] Pose: 1
Name: diclofenac
Energy: -97.3756
RMSD: 0
[Info: 13:04:54.836] Beginning run 4 out of 10.
[Info: 13:04:54.868] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:04:54.868] Deleting PoseGenerator
[Debug: 13:04:54.868] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:04:54.868] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv

[Info: 13:04:54.899] Reading 626 values.

[Info: 13:04:54.899] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:04:54.977] Reading 2378 values.
[Info: 13:04:54.992] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:04:55.055] Reading 1868 values.
[Info: 13:04:55.055] We are docking from the current active ligand: diclofenac
[Debug: 13:04:55.055] Testing energy grid on input (rotated) ligand. Energy:1066
7.1
[Info: 13:04:55.055] Cavity information found in workspace.
[Info: 13:04:55.070] Shared cavity grid found. Reusing it.
[Info: 13:04:55.086] Started Measuring: Ligand diclofenac: run 4 out of 10.
[Info: 13:04:55.258] Turning off construction of new poses. (iteration: 4)
[Info: 13:04:56.287] Iteration: 10. Lowest Energy: -85.1402.
[Info: 13:04:56.584] Iteration: 20. Lowest Energy: -88.7011.
[Info: 13:04:58.206] Iteration: 80. Lowest Energy: -89.2032.
[Info: 13:04:59.251] Iteration: 120. Lowest Energy: -89.6293.
[Info: 13:05:00.187] Iteration: 160. Lowest Energy: -89.7538.
[Info: 13:05:00.874] Iteration: 190. Lowest Energy: -90.6838.
[Info: 13:05:02.792] Iteration: 280. Lowest Energy: -90.6983.
[Info: 13:05:03.182] Iteration: 300. Lowest Energy: -90.7287.
[Info: 13:05:03.572] Iteration: 320. Lowest Energy: -90.731.
[Info: 13:05:04.306] Iteration: 360. Lowest Energy: -90.7337.
[Info: 13:05:04.493] Iteration: 370. Lowest Energy: -90.7344.
[Info: 13:05:04.696] Iteration: 380. Lowest Energy: -90.7382.
[Info: 13:05:05.226] Iteration: 410. Lowest Energy: -90.7402.
[Info: 13:05:05.398] Iteration: 420. Lowest Energy: -90.741.
[Info: 13:05:05.912] Iteration: 450. Lowest Energy: -90.7416.
[Info: 13:05:06.100] Iteration: 460. Lowest Energy: -90.7417.
[Info: 13:05:07.597] Iteration: 570. Lowest Energy: -90.7419.
[Info: 13:05:08.221] Iteration: 620. Lowest Energy: -90.7419.
[Info: 13:05:08.517] Iteration: 650. Lowest Energy: -90.7419.
[Info: 13:05:08.969] Iteration: 690. Lowest Energy: -90.7419.
[Info: 13:05:09.079] Iteration: 700. Lowest Energy: -90.7421.
[Info: 13:05:09.219] Iteration: 710. Lowest Energy: -90.7422.
[Info: 13:05:09.297] Iteration: 720. Lowest Energy: -90.7423.
[Info: 13:05:09.484] Docking run finished due to max iterations.
[Info: 13:05:09.500] Time = 14.414 s for 'Ligand diclofenac: run 4 out of 10.'.
[Debug: 13:05:09.500] MolDock SE::getBestSolutions
[Debug: 13:05:09.500] performClustering:50
[Info: 13:05:09.500] Pose: 0
Name: diclofenac
Energy: -90.7423
RMSD: 0
[Info: 13:05:09.515] Pose: 1
Name: diclofenac
Energy: -87.3562
RMSD: 0
[Info: 13:05:09.515] Pose: 2
Name: diclofenac
Energy: -84.6599
RMSD: 0
[Info: 13:05:09.547] Beginning run 5 out of 10.
[Info: 13:05:09.547] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:05:09.562] Deleting PoseGenerator
[Debug: 13:05:09.562] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:05:09.562] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:05:09.593] Reading 626 values.
[Info: 13:05:09.593] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:05:09.671] Reading 2378 values.
[Info: 13:05:09.671] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv

[Info: 13:05:09.749] Reading 1868 values.

[Info: 13:05:09.749] We are docking from the current active ligand: diclofenac
[Debug: 13:05:09.749] Testing energy grid on input (rotated) ligand. Energy:1065
4.3
[Info: 13:05:09.749] Cavity information found in workspace.
[Info: 13:05:09.749] Shared cavity grid found. Reusing it.
[Info: 13:05:09.765] Started Measuring: Ligand diclofenac: run 5 out of 10.
[Info: 13:05:09.968] Turning off construction of new poses. (iteration: 4)
[Info: 13:05:10.654] Iteration: 10. Lowest Energy: -94.155.
[Info: 13:05:10.951] Iteration: 20. Lowest Energy: -100.992.
[Info: 13:05:12.074] Iteration: 60. Lowest Energy: -101.366.
[Info: 13:05:12.339] Iteration: 70. Lowest Energy: -101.733.
[Info: 13:05:12.635] Iteration: 80. Lowest Energy: -101.886.
[Info: 13:05:13.166] Iteration: 100. Lowest Energy: -101.917.
[Info: 13:05:13.930] Iteration: 130. Lowest Energy: -101.921.
[Info: 13:05:14.476] Iteration: 150. Lowest Energy: -101.926.
[Info: 13:05:14.757] Iteration: 160. Lowest Energy: -101.943.
[Info: 13:05:15.740] Iteration: 200. Lowest Energy: -101.944.
[Info: 13:05:16.208] Iteration: 220. Lowest Energy: -101.945.
[Info: 13:05:16.925] Iteration: 250. Lowest Energy: -101.945.
[Info: 13:05:17.378] Iteration: 270. Lowest Energy: -101.947.
[Info: 13:05:17.581] Iteration: 280. Lowest Energy: -101.95.
[Info: 13:05:17.799] Iteration: 290. Lowest Energy: -101.951.
[Info: 13:05:18.142] Iteration: 310. Lowest Energy: -101.954.
[Info: 13:05:18.485] Iteration: 330. Lowest Energy: -101.954.
[Info: 13:05:18.719] Iteration: 340. Lowest Energy: -101.955.
[Info: 13:05:19.016] Iteration: 360. Lowest Energy: -101.955.
[Info: 13:05:19.281] Iteration: 380. Lowest Energy: -101.956.
[Info: 13:05:19.406] Iteration: 390. Lowest Energy: -101.957.
[Info: 13:05:19.499] Iteration: 400. Lowest Energy: -101.959.
[Info: 13:05:19.905] Iteration: 440. Lowest Energy: -101.959.
[Info: 13:05:20.077] Iteration: 470. Lowest Energy: -101.96.
[Info: 13:05:20.123] Iteration: 480. Lowest Energy: -101.96.
[Info: 13:05:20.295] Iteration: 510. Lowest Energy: -101.96.
[Info: 13:05:20.389] Iteration: 530. Lowest Energy: -101.96.
[Info: 13:05:20.435] Iteration: 540. Lowest Energy: -101.96.
[Info: 13:05:20.482] Iteration: 550. Lowest Energy: -101.96.
[Info: 13:05:20.732] Iteration: 640. Lowest Energy: -101.96.
[Info: 13:05:21.013] Docking run finished due to max iterations.
[Info: 13:05:21.013] Time = 11.248 s for 'Ligand diclofenac: run 5 out of 10.'.
[Debug: 13:05:21.013] MolDock SE::getBestSolutions
[Debug: 13:05:21.013] performClustering:50
[Info: 13:05:21.028] Pose: 0
Name: diclofenac
Energy: -101.96 RMSD: 0
[Info: 13:05:21.044] Beginning run 6 out of 10.
[Info: 13:05:21.075] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:05:21.075] Deleting PoseGenerator
[Debug: 13:05:21.075] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:05:21.075] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:05:21.106] Reading 626 values.
[Info: 13:05:21.106] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:05:21.184] Reading 2378 values.
[Info: 13:05:21.200] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:05:21.262] Reading 1868 values.
[Info: 13:05:21.262] We are docking from the current active ligand: diclofenac
[Debug: 13:05:21.262] Testing energy grid on input (rotated) ligand. Energy:1067
0.8

[Info: 13:05:21.262] Cavity information found in workspace.

[Info: 13:05:21.278] Shared cavity grid found. Reusing it.
[Info: 13:05:21.293] Started Measuring: Ligand diclofenac: run 6 out of 10.
[Info: 13:05:21.559] Turning off construction of new poses. (iteration: 6)
[Info: 13:05:21.761] Iteration: 10. Lowest Energy: -88.2246.
[Info: 13:05:22.339] Iteration: 30. Lowest Energy: -92.5506.
[Info: 13:05:22.651] Iteration: 40. Lowest Energy: -97.4883.
[Info: 13:05:22.947] Iteration: 50. Lowest Energy: -101.701.
[Info: 13:05:24.070] Iteration: 90. Lowest Energy: -103.729.
[Info: 13:05:24.883] Iteration: 120. Lowest Energy: -103.833.
[Info: 13:05:25.149] Iteration: 130. Lowest Energy: -104.261.
[Info: 13:05:25.648] Iteration: 150. Lowest Energy: -104.311.
[Info: 13:05:26.397] Iteration: 180. Lowest Energy: -104.319.
[Info: 13:05:26.896] Iteration: 200. Lowest Energy: -104.323.
[Info: 13:05:28.019] Iteration: 250. Lowest Energy: -104.328.
[Info: 13:05:28.222] Iteration: 260. Lowest Energy: -104.328.
[Info: 13:05:28.627] Iteration: 280. Lowest Energy: -104.329.
[Info: 13:05:29.173] Iteration: 310. Lowest Energy: -104.331.
[Info: 13:05:29.704] Iteration: 340. Lowest Energy: -104.331.
[Info: 13:05:30.016] Iteration: 360. Lowest Energy: -104.332.
[Info: 13:05:30.203] Iteration: 370. Lowest Energy: -104.333.
[Debug: 13:05:30.328] Evaluations #/s: 1343.31 [Accumulated: 94531] - MEM: 247
724.0KB (ws: 125700.0KB, pf: 122024.0KB).
[Info: 13:05:30.671] Iteration: 400. Lowest Energy: -104.333.
[Info: 13:05:30.811] Iteration: 410. Lowest Energy: -104.333.
[Info: 13:05:31.201] Iteration: 440. Lowest Energy: -104.333.
[Info: 13:05:31.295] Iteration: 450. Lowest Energy: -104.333.
[Info: 13:05:31.389] Iteration: 460. Lowest Energy: -104.333.
[Info: 13:05:31.529] Iteration: 470. Lowest Energy: -104.333.
[Info: 13:05:31.669] Iteration: 480. Lowest Energy: -104.334.
[Info: 13:05:31.779] Iteration: 490. Lowest Energy: -104.334.
[Info: 13:05:31.919] Iteration: 500. Lowest Energy: -104.334.
[Info: 13:05:32.153] Iteration: 530. Lowest Energy: -104.334.
[Info: 13:05:32.574] Iteration: 590. Lowest Energy: -104.334.
[Info: 13:05:32.917] Iteration: 630. Lowest Energy: -104.334.
[Info: 13:05:32.949] Iteration: 650. Lowest Energy: -104.335.
[Info: 13:05:33.183] Docking run finished due to max iterations.
[Info: 13:05:33.183] Time = 11.89 s for 'Ligand diclofenac: run 6 out of 10.'.
[Debug: 13:05:33.198] MolDock SE::getBestSolutions
[Debug: 13:05:33.198] performClustering:50
[Info: 13:05:33.198] Pose: 0
Name: diclofenac
Energy: -104.335
RMSD: 0
[Info: 13:05:33.198] Pose: 1
Name: diclofenac
Energy: -91.9021
RMSD: 0
[Info: 13:05:33.229] Beginning run 7 out of 10.
[Info: 13:05:33.229] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:05:33.245] Deleting PoseGenerator
[Debug: 13:05:33.245] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:05:33.245] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:05:33.276] Reading 626 values.
[Info: 13:05:33.276] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:05:33.354] Reading 2378 values.
[Info: 13:05:33.354] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:05:33.417] Reading 1868 values.
[Info: 13:05:33.432] We are docking from the current active ligand: diclofenac
[Debug: 13:05:33.432] Testing energy grid on input (rotated) ligand. Energy:1062

3.1
[Info: 13:05:33.432] Cavity information found in workspace.
[Info: 13:05:33.432] Shared cavity grid found. Reusing it.
[Info: 13:05:33.448] Started Measuring: Ligand diclofenac: run 7 out of 10.
[Info: 13:05:33.619] Turning off construction of new poses. (iteration: 4)
[Info: 13:05:34.852] Iteration: 10. Lowest Energy: -87.7045.
[Info: 13:05:35.148] Iteration: 20. Lowest Energy: -87.7835.
[Info: 13:05:35.445] Iteration: 30. Lowest Energy: -88.0621.
[Info: 13:05:35.741] Iteration: 40. Lowest Energy: -89.7263.
[Info: 13:05:36.303] Iteration: 60. Lowest Energy: -89.9082.
[Info: 13:05:36.583] Iteration: 70. Lowest Energy: -90.0274.
[Info: 13:05:39.346] Iteration: 180. Lowest Energy: -90.0305.
[Info: 13:05:39.580] Iteration: 190. Lowest Energy: -90.0332.
[Info: 13:05:42.247] Iteration: 330. Lowest Energy: -90.0338.
[Info: 13:05:42.918] Iteration: 370. Lowest Energy: -90.0343.
[Info: 13:05:43.511] Iteration: 410. Lowest Energy: -90.0354.
[Info: 13:05:44.057] Iteration: 450. Lowest Energy: -90.0355.
[Info: 13:05:44.587] Iteration: 490. Lowest Energy: -90.0355.
[Info: 13:05:45.788] Iteration: 580. Lowest Energy: -90.0355.
[Info: 13:05:46.662] Iteration: 650. Lowest Energy: -90.0355.
[Info: 13:05:46.818] Iteration: 660. Lowest Energy: -90.0356.
[Info: 13:05:47.629] Docking run finished due to max iterations.
[Info: 13:05:47.645] Time = 14.197 s for 'Ligand diclofenac: run 7 out of 10.'.
[Debug: 13:05:47.645] MolDock SE::getBestSolutions
[Debug: 13:05:47.645] performClustering:50
[Info: 13:05:47.645] Pose: 0
Name: diclofenac
Energy: -90.0356
RMSD: 0
[Info: 13:05:47.645] Pose: 1
Name: diclofenac
Energy: -88.956 RMSD: 0
[Info: 13:05:47.660] Pose: 2
Name: diclofenac
Energy: -88.6101
RMSD: 0
[Info: 13:05:47.660] Pose: 3
Name: diclofenac
Energy: -78.3039
RMSD: 0
[Info: 13:05:47.692] Beginning run 8 out of 10.
[Info: 13:05:47.723] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:05:47.723] Deleting PoseGenerator
[Debug: 13:05:47.723] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:05:47.723] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:05:47.754] Reading 626 values.
[Info: 13:05:47.754] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:05:47.848] Reading 2378 values.
[Info: 13:05:47.848] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:05:47.910] Reading 1868 values.
[Info: 13:05:47.910] We are docking from the current active ligand: diclofenac
[Debug: 13:05:47.926] Testing energy grid on input (rotated) ligand. Energy:1065
8.1
[Info: 13:05:47.926] Cavity information found in workspace.
[Info: 13:05:47.926] Shared cavity grid found. Reusing it.
[Info: 13:05:47.941] Started Measuring: Ligand diclofenac: run 8 out of 10.
[Info: 13:05:48.144] Turning off construction of new poses. (iteration: 4)
[Info: 13:05:48.737] Iteration: 10. Lowest Energy: -82.073.
[Info: 13:05:49.330] Iteration: 30. Lowest Energy: -90.8308.
[Info: 13:05:50.422] Iteration: 70. Lowest Energy: -91.3506.
[Info: 13:05:50.952] Iteration: 90. Lowest Energy: -91.8231.
[Info: 13:05:51.248] Iteration: 100. Lowest Energy: -92.0427.
[Info: 13:05:51.498] Iteration: 110. Lowest Energy: -92.0866.
[Info: 13:05:52.262] Iteration: 140. Lowest Energy: -92.0908.

[Info: 13:05:52.762] Iteration: 160. Lowest Energy: -92.0995.

[Info: 13:05:53.011] Iteration: 170. Lowest Energy: -92.1001.
[Info: 13:05:53.245] Iteration: 180. Lowest Energy: -92.1004.
[Info: 13:05:53.464] Iteration: 190. Lowest Energy: -92.1077.
[Info: 13:05:53.869] Iteration: 210. Lowest Energy: -92.1078.
[Info: 13:05:54.212] Iteration: 230. Lowest Energy: -92.1088.
[Info: 13:05:54.415] Iteration: 240. Lowest Energy: -92.109.
[Info: 13:05:54.602] Iteration: 250. Lowest Energy: -92.1091.
[Info: 13:05:55.382] Iteration: 300. Lowest Energy: -92.1097.
[Info: 13:05:55.523] Iteration: 310. Lowest Energy: -92.11.
[Info: 13:05:56.336] Iteration: 370. Lowest Energy: -92.1111.
[Info: 13:05:56.476] Iteration: 380. Lowest Energy: -92.1115.
[Info: 13:05:56.570] Iteration: 390. Lowest Energy: -92.1122.
[Info: 13:05:56.944] Iteration: 420. Lowest Energy: -92.1122.
[Info: 13:05:57.178] Iteration: 450. Lowest Energy: -92.1122.
[Info: 13:05:57.272] Iteration: 460. Lowest Energy: -92.1124.
[Info: 13:05:57.334] Iteration: 470. Lowest Energy: -92.1124.
[Info: 13:05:57.412] Iteration: 480. Lowest Energy: -92.1126.
[Info: 13:05:57.974] Iteration: 590. Lowest Energy: -92.1126.
[Info: 13:05:58.083] Iteration: 620. Lowest Energy: -92.1126.
[Info: 13:05:58.130] Iteration: 630. Lowest Energy: -92.1126.
[Info: 13:05:58.598] Docking run finished due to max iterations.
[Info: 13:05:58.598] Time = 10.657 s for 'Ligand diclofenac: run 8 out of 10.'.
[Debug: 13:05:58.598] MolDock SE::getBestSolutions
[Debug: 13:05:58.598] performClustering:50
[Info: 13:05:58.614] Pose: 0
Name: diclofenac
Energy: -92.1126
RMSD: 0
[Info: 13:05:58.614] Pose: 1
Name: diclofenac
Energy: -89.5599
RMSD: 0
[Info: 13:05:58.614] Pose: 2
Name: diclofenac
Energy: -77.4901
RMSD: 0
[Info: 13:05:58.645] Beginning run 9 out of 10.
[Info: 13:05:58.676] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:05:58.676] Deleting PoseGenerator
[Debug: 13:05:58.676] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:05:58.676] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:05:58.707] Reading 626 values.
[Info: 13:05:58.707] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:05:58.801] Reading 2378 values.
[Info: 13:05:58.801] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:05:58.863] Reading 1868 values.
[Info: 13:05:58.863] We are docking from the current active ligand: diclofenac
[Debug: 13:05:58.879] Testing energy grid on input (rotated) ligand. Energy:1058
8.7
[Info: 13:05:58.879] Cavity information found in workspace.
[Info: 13:05:58.879] Shared cavity grid found. Reusing it.
[Info: 13:05:58.894] Started Measuring: Ligand diclofenac: run 9 out of 10.
[Info: 13:05:59.097] Turning off construction of new poses. (iteration: 4)
[Info: 13:05:59.347] Iteration: 10. Lowest Energy: -65.1722.
[Info: 13:05:59.643] Iteration: 20. Lowest Energy: -80.4166.
[Info: 13:05:59.955] Iteration: 30. Lowest Energy: -82.5294.
[Info: 13:06:01.078] Iteration: 70. Lowest Energy: -83.7057.
[Info: 13:06:01.390] Iteration: 80. Lowest Energy: -86.3801.
[Info: 13:06:02.186] Iteration: 110. Lowest Energy: -86.869.
[Info: 13:06:02.467] Iteration: 120. Lowest Energy: -87.1073.
[Info: 13:06:03.512] Iteration: 160. Lowest Energy: -87.1506.

[Info: 13:06:05.259] Iteration: 240. Lowest Energy: -87.2901.

[Info: 13:06:06.804] Iteration: 330. Lowest Energy: -87.2943.
[Info: 13:06:06.975] Iteration: 340. Lowest Energy: -87.3471.
[Info: 13:06:07.273] Iteration: 360. Lowest Energy: -87.3638.
[Info: 13:06:08.724] Iteration: 490. Lowest Energy: -87.3775.
[Info: 13:06:08.833] Iteration: 500. Lowest Energy: -87.383.
[Info: 13:06:09.223] Iteration: 530. Lowest Energy: -87.3996.
[Info: 13:06:09.769] Iteration: 570. Lowest Energy: -87.4265.
[Info: 13:06:09.987] Iteration: 590. Lowest Energy: -87.4274.
[Info: 13:06:10.549] Iteration: 650. Lowest Energy: -87.4325.
[Info: 13:06:11.734] Iteration: 750. Lowest Energy: -87.4328.
[Info: 13:06:11.922] Docking run finished due to max iterations.
[Info: 13:06:11.922] Time = 13.028 s for 'Ligand diclofenac: run 9 out of 10.'.
[Debug: 13:06:11.937] MolDock SE::getBestSolutions
[Debug: 13:06:11.937] performClustering:50
[Info: 13:06:11.937] Pose: 0
Name: diclofenac
Energy: -87.4328
RMSD: 0
[Info: 13:06:11.937] Pose: 1
Name: diclofenac
Energy: -85.0612
RMSD: 0
[Info: 13:06:11.937] Pose: 2
Name: diclofenac
Energy: -84.3455
RMSD: 0
[Info: 13:06:11.953] Pose: 3
Name: diclofenac
Energy: -83.3252
RMSD: 0
[Info: 13:06:11.953] Pose: 4
Name: diclofenac
Energy: -81.2985
RMSD: 0
[Info: 13:06:11.984] Beginning run 10 out of 10.
[Info: 13:06:12.015] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:06:12.015] Deleting PoseGenerator
[Debug: 13:06:12.015] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:06:12.015] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:06:12.046] Reading 626 values.
[Info: 13:06:12.046] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:06:12.140] Reading 2378 values.
[Info: 13:06:12.140] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:06:12.202] Reading 1868 values.
[Info: 13:06:12.202] We are docking from the current active ligand: diclofenac
[Debug: 13:06:12.218] Testing energy grid on input (rotated) ligand. Energy:1056
3.1
[Info: 13:06:12.218] Cavity information found in workspace.
[Info: 13:06:12.218] Shared cavity grid found. Reusing it.
[Info: 13:06:12.234] Started Measuring: Ligand diclofenac: run 10 out of 10.
[Info: 13:06:12.468] Turning off construction of new poses. (iteration: 5)
[Info: 13:06:13.107] Iteration: 10. Lowest Energy: -81.3272.
[Info: 13:06:13.404] Iteration: 20. Lowest Energy: -91.2448.
[Info: 13:06:13.700] Iteration: 30. Lowest Energy: -91.5481.
[Info: 13:06:14.527] Iteration: 60. Lowest Energy: -91.7054.
[Info: 13:06:14.823] Iteration: 70. Lowest Energy: -91.9013.
[Info: 13:06:15.900] Iteration: 110. Lowest Energy: -91.9235.
[Info: 13:06:16.196] Iteration: 120. Lowest Energy: -91.9239.
[Info: 13:06:16.976] Iteration: 150. Lowest Energy: -92.1382.
[Info: 13:06:17.241] Iteration: 160. Lowest Energy: -92.162.
[Info: 13:06:17.928] Iteration: 190. Lowest Energy: -92.164.
[Info: 13:06:18.364] Iteration: 210. Lowest Energy: -92.1737.
[Info: 13:06:18.598] Iteration: 220. Lowest Energy: -92.1801.
[Info: 13:06:18.786] Iteration: 230. Lowest Energy: -92.1813.
[Info: 13:06:19.176] Iteration: 250. Lowest Energy: -92.1837.

[Info: 13:06:20.205] Iteration: 310. Lowest Energy: -92.1842.

[Info: 13:06:20.377] Iteration: 320. Lowest Energy: -92.1851.
[Info: 13:06:20.673] Iteration: 340. Lowest Energy: -92.1861.
[Info: 13:06:20.798] Iteration: 350. Lowest Energy: -92.1863.
[Info: 13:06:20.938] Iteration: 360. Lowest Energy: -92.187.
[Info: 13:06:21.406] Iteration: 410. Lowest Energy: -92.1873.
[Info: 13:06:21.484] Iteration: 420. Lowest Energy: -92.1874.
[Info: 13:06:22.046] Iteration: 490. Lowest Energy: -92.1876.
[Info: 13:06:22.233] Iteration: 520. Lowest Energy: -92.1876.
[Info: 13:06:22.686] Iteration: 580. Lowest Energy: -92.1879.
[Info: 13:06:23.497] Iteration: 720. Lowest Energy: -92.1879.
[Info: 13:06:23.731] Docking run finished due to max iterations.
[Info: 13:06:23.731] Time = 11.497 s for 'Ligand diclofenac: run 10 out of 10.'.
[Debug: 13:06:23.746] MolDock SE::getBestSolutions
[Debug: 13:06:23.746] performClustering:50
[Info: 13:06:23.746] Pose: 0
Name: diclofenac
Energy: -92.1879
RMSD: 0
[Info: 13:06:23.746] Pose: 1
Name: diclofenac
Energy: -89.4091
RMSD: 0
[Info: 13:06:23.746] Pose: 2
Name: diclofenac
Energy: -64.4718
RMSD: 0
[Info: 13:06:23.762] All runs finished.
[Debug: 13:06:23.793] in cluster final poses: temporaryPoses size: 30
[Debug: 13:06:23.793] performClustering:30
[Info: 13:06:23.793] Saving poses in dir:D:/docking reports/sunder boss/
[Debug: 13:06:23.793] Created Evaluator
[Debug: 13:06:23.793] Created MolegroEvaluator
[Debug: 13:06:23.793] useGridPenalty [NOTICE OVERRIDEN]: false
[Debug: 13:06:23.793] solvation: 1
[Debug: 13:06:23.793] hbond90: true
[Debug: 13:06:23.793] Set ignoreWater to: false
[Debug: 13:06:23.793] cavity [NOTICE OVERRIDEN]: false
[Debug: 13:06:26.086] Deleted MolegroEvaluator.
[Debug: 13:06:26.086] Deleted Evaluator
[Debug: 13:06:26.086] Cleared Tabu Ligand list.List size: 0
[Info: 13:06:26.086] Saving pose: [00] diclofenac.mol2
[Info: 13:06:26.086] Saving file: D:/docking reports/sunder boss/[00] diclofenac
.mol2
[Info: 13:06:26.102] Saving pose: [01] diclofenac.mol2
[Info: 13:06:26.102] Saving file: D:/docking reports/sunder boss/[01] diclofenac
.mol2
[Info: 13:06:26.118] Saving pose: [02] diclofenac.mol2
[Info: 13:06:26.118] Saving file: D:/docking reports/sunder boss/[02] diclofenac
.mol2
[Info: 13:06:26.133] Saving pose: [03] diclofenac.mol2
[Info: 13:06:26.133] Saving file: D:/docking reports/sunder boss/[03] diclofenac
.mol2
[Info: 13:06:26.258] Saving pose: [04] diclofenac.mol2
[Info: 13:06:26.258] Saving file: D:/docking reports/sunder boss/[04] diclofenac
.mol2
[Debug: 13:06:26.274] Deleted MolegroGridEvaluator
[Debug: 13:06:26.274] Deleted Evaluator
[Debug: 13:06:26.274] Cleared Tabu Ligand list.List size: 0
[Debug: 13:06:26.274] Created Evaluator
[Debug: 13:06:26.274] Created Evaluator
[Debug: 13:06:26.274] cropdistance: 0
[Debug: 13:06:26.274] gridresolution: 0.3
[Debug: 13:06:26.274] calcLigandElectrostatics: false
[Debug: 13:06:26.274] useSp2Sp2Bond: false
[Debug: 13:06:26.274] Set internalHBond to: false

[Info: 13:06:26.274] Notice: MolegroGridEvaluator ignores hbond90 argument.

[Debug: 13:06:26.289] displaceWater: false
[Info: 13:06:26.289] Docking ligand: quarcetin
[Info: 13:06:26.320] Beginning run 1 out of 10.
[Info: 13:06:26.320] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:06:26.320] Deleting PoseGenerator
[Debug: 13:06:26.320] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:06:26.320] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:06:26.352] Reading 626 values.
[Info: 13:06:26.352] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:06:26.445] Reading 2378 values.
[Info: 13:06:26.445] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:06:26.508] Reading 1868 values.
[Info: 13:06:26.508] We are docking from the current active ligand: quarcetin
[Info: 13:06:26.523] Reusing grid from EnergyGridManager.
[Debug: 13:06:26.523] Testing energy grid on input (rotated) ligand. Energy:1060
1.6
[Info: 13:06:26.523] Cavity information found in workspace.
[Info: 13:06:26.523] Shared cavity grid found. Reusing it.
[Info: 13:06:26.539] Started Measuring: Ligand quarcetin: run 1 out of 10.
[Info: 13:06:26.648] Turning off construction of new poses. (iteration: 1)
[Info: 13:06:27.132] Iteration: 10. Lowest Energy: -86.5707.
[Info: 13:06:27.366] Iteration: 20. Lowest Energy: -92.7645.
[Info: 13:06:27.804] Iteration: 40. Lowest Energy: -97.6152.
[Info: 13:06:28.397] Iteration: 70. Lowest Energy: -102.619.
[Info: 13:06:28.803] Iteration: 90. Lowest Energy: -104.703.
[Info: 13:06:29.021] Iteration: 100. Lowest Energy: -106.423.
[Info: 13:06:29.739] Iteration: 140. Lowest Energy: -106.922.
[Info: 13:06:30.285] Iteration: 170. Lowest Energy: -106.972.
[Info: 13:06:30.488] Iteration: 180. Lowest Energy: -106.981.
[Info: 13:06:30.987] Iteration: 210. Lowest Energy: -106.987.
[Info: 13:06:31.330] Iteration: 230. Lowest Energy: -106.988.
[Info: 13:06:31.938] Iteration: 270. Lowest Energy: -106.99.
[Info: 13:06:33.030] Iteration: 350. Lowest Energy: -106.991.
[Info: 13:06:33.281] Iteration: 370. Lowest Energy: -106.991.
[Info: 13:06:33.609] Iteration: 400. Lowest Energy: -106.992.
[Info: 13:06:33.921] Iteration: 430. Lowest Energy: -106.992.
[Info: 13:06:34.404] Iteration: 480. Lowest Energy: -106.993.
[Info: 13:06:34.763] Iteration: 520. Lowest Energy: -106.993.
[Info: 13:06:35.356] Iteration: 590. Lowest Energy: -106.993.
[Info: 13:06:35.543] Iteration: 610. Lowest Energy: -106.993.
[Info: 13:06:35.808] Iteration: 640. Lowest Energy: -106.993.
[Info: 13:06:35.995] Iteration: 660. Lowest Energy: -106.993.
[Info: 13:06:36.167] Iteration: 680. Lowest Energy: -106.993.
[Info: 13:06:36.432] Iteration: 710. Lowest Energy: -106.993.
[Info: 13:06:36.526] Iteration: 720. Lowest Energy: -106.993.
[Info: 13:06:36.807] Docking run finished due to max iterations.
[Info: 13:06:36.807] Time = 10.268 s for 'Ligand quarcetin: run 1 out of 10.'.
[Debug: 13:06:36.822] MolDock SE::getBestSolutions
[Debug: 13:06:36.822] performClustering:50
[Info: 13:06:36.822] Found 1 automorphism(s) for quarcetin
[Info: 13:06:36.822] Pose: 0
Name: quarcetin Energy: -106.993
RMSD: 0
[Info: 13:06:36.822] Pose: 1
Name: quarcetin Energy: -105.569
RMSD: 0
[Info: 13:06:36.838] Pose: 2
Name: quarcetin Energy: -89.6691
RMSD: 0
[Info: 13:06:36.869] Beginning run 2 out of 10.
[Info: 13:06:36.869] Source Ligand was randomized. This will destroy its origina

l orientation.
[Info: 13:06:36.885] Deleting PoseGenerator
[Debug: 13:06:36.885] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:06:36.885] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:06:36.916] Reading 626 values.
[Info: 13:06:36.916] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:06:36.994] Reading 2378 values.
[Info: 13:06:36.994] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:06:37.056] Reading 1868 values.
[Info: 13:06:37.072] We are docking from the current active ligand: quarcetin
[Debug: 13:06:37.072] Testing energy grid on input (rotated) ligand. Energy:1069
8.2
[Info: 13:06:37.072] Cavity information found in workspace.
[Info: 13:06:37.072] Shared cavity grid found. Reusing it.
[Info: 13:06:37.087] Started Measuring: Ligand quarcetin: run 2 out of 10.
[Info: 13:06:37.181] Turning off construction of new poses. (iteration: 1)
[Info: 13:06:37.587] Iteration: 10. Lowest Energy: -86.6743.
[Info: 13:06:38.023] Iteration: 30. Lowest Energy: -96.1586.
[Info: 13:06:38.819] Iteration: 70. Lowest Energy: -96.1763.
[Info: 13:06:39.006] Iteration: 80. Lowest Energy: -102.404.
[Info: 13:06:39.225] Iteration: 90. Lowest Energy: -102.97.
[Info: 13:06:39.615] Iteration: 110. Lowest Energy: -105.649.
[Info: 13:06:39.802] Iteration: 120. Lowest Energy: -106.02.
[Info: 13:06:40.270] Iteration: 150. Lowest Energy: -106.046.
[Info: 13:06:40.878] Iteration: 190. Lowest Energy: -106.095.
[Info: 13:06:41.658] Iteration: 240. Lowest Energy: -106.133.
[Info: 13:06:41.814] Iteration: 250. Lowest Energy: -106.141.
[Info: 13:06:42.111] Iteration: 270. Lowest Energy: -106.175.
[Info: 13:06:42.688] Iteration: 310. Lowest Energy: -106.183.
[Info: 13:06:42.969] Iteration: 330. Lowest Energy: -106.198.
[Info: 13:06:43.265] Iteration: 350. Lowest Energy: -106.202.
[Info: 13:06:43.421] Iteration: 360. Lowest Energy: -106.214.
[Info: 13:06:44.123] Iteration: 410. Lowest Energy: -106.219.
[Info: 13:06:44.373] Iteration: 430. Lowest Energy: -106.22.
[Info: 13:06:44.497] Iteration: 440. Lowest Energy: -106.22.
[Info: 13:06:44.638] Iteration: 450. Lowest Energy: -106.22.
[Info: 13:06:44.856] Iteration: 470. Lowest Energy: -106.221.
[Info: 13:06:45.012] Iteration: 480. Lowest Energy: -106.226.
[Info: 13:06:45.777] Iteration: 550. Lowest Energy: -106.227.
[Info: 13:06:46.026] Iteration: 570. Lowest Energy: -106.228.
[Info: 13:06:46.135] Iteration: 580. Lowest Energy: -106.229.
[Info: 13:06:46.744] Iteration: 650. Lowest Energy: -106.229.
[Info: 13:06:46.931] Iteration: 670. Lowest Energy: -106.229.
[Info: 13:06:47.087] Iteration: 690. Lowest Energy: -106.229.
[Info: 13:06:47.196] Iteration: 700. Lowest Energy: -106.23.
[Info: 13:06:47.321] Iteration: 710. Lowest Energy: -106.23.
[Info: 13:06:47.493] Iteration: 730. Lowest Energy: -106.23.
[Info: 13:06:47.727] Docking run finished due to max iterations.
[Info: 13:06:47.742] Time = 10.655 s for 'Ligand quarcetin: run 2 out of 10.'.
[Debug: 13:06:47.742] MolDock SE::getBestSolutions
[Debug: 13:06:47.742] performClustering:50
[Info: 13:06:47.742] Pose: 0
Name: quarcetin Energy: -106.23 RMSD: 0
[Info: 13:06:47.758] Pose: 1
Name: quarcetin Energy: -96.2179
RMSD: 0
[Info: 13:06:47.758] Pose: 2
Name: quarcetin Energy: -95.8502
RMSD: 0
[Info: 13:06:47.758] Pose: 3
Name: quarcetin Energy: -89.256 RMSD: 0
[Info: 13:06:47.789] Beginning run 3 out of 10.
[Info: 13:06:47.820] Source Ligand was randomized. This will destroy its origina

l orientation.
[Info: 13:06:47.820] Deleting PoseGenerator
[Debug: 13:06:47.820] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:06:47.820] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:06:47.851] Reading 626 values.
[Info: 13:06:47.851] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:06:47.945] Reading 2378 values.
[Info: 13:06:47.945] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:06:48.007] Reading 1868 values.
[Info: 13:06:48.007] We are docking from the current active ligand: quarcetin
[Debug: 13:06:48.023] Testing energy grid on input (rotated) ligand. Energy:1062
9
[Info: 13:06:48.023] Cavity information found in workspace.
[Info: 13:06:48.023] Shared cavity grid found. Reusing it.
[Info: 13:06:48.039] Started Measuring: Ligand quarcetin: run 3 out of 10.
[Info: 13:06:48.132] Turning off construction of new poses. (iteration: 1)
[Info: 13:06:48.585] Iteration: 10. Lowest Energy: -82.7433.
[Info: 13:06:49.053] Iteration: 30. Lowest Energy: -94.1762.
[Info: 13:06:50.410] Iteration: 100. Lowest Energy: -110.899.
[Info: 13:06:50.940] Iteration: 130. Lowest Energy: -110.99.
[Info: 13:06:51.159] Iteration: 140. Lowest Energy: -112.236.
[Info: 13:06:51.361] Iteration: 150. Lowest Energy: -112.421.
[Info: 13:06:51.705] Iteration: 170. Lowest Energy: -112.427.
[Info: 13:06:51.876] Iteration: 180. Lowest Energy: -112.427.
[Info: 13:06:52.578] Iteration: 220. Lowest Energy: -112.428.
[Info: 13:06:54.138] Iteration: 320. Lowest Energy: -112.429.
[Info: 13:06:54.419] Iteration: 340. Lowest Energy: -112.433.
[Info: 13:06:55.183] Iteration: 400. Lowest Energy: -112.434.
[Info: 13:06:55.449] Iteration: 420. Lowest Energy: -112.434.
[Info: 13:06:55.995] Iteration: 470. Lowest Energy: -112.434.
[Info: 13:06:56.119] Iteration: 480. Lowest Energy: -112.434.
[Info: 13:06:56.244] Iteration: 490. Lowest Energy: -112.435.
[Info: 13:06:56.478] Iteration: 510. Lowest Energy: -112.435.
[Info: 13:06:56.572] Iteration: 520. Lowest Energy: -112.435.
[Info: 13:06:56.681] Iteration: 530. Lowest Energy: -112.435.
[Info: 13:06:56.821] Iteration: 540. Lowest Energy: -112.435.
[Info: 13:06:57.040] Iteration: 560. Lowest Energy: -112.435.
[Info: 13:06:57.133] Iteration: 570. Lowest Energy: -112.435.
[Info: 13:06:57.523] Iteration: 620. Lowest Energy: -112.435.
[Info: 13:06:57.991] Iteration: 690. Lowest Energy: -112.435.
[Info: 13:06:58.101] Iteration: 710. Lowest Energy: -112.435.
[Info: 13:06:58.241] Iteration: 740. Lowest Energy: -112.435.
[Info: 13:06:58.397] Docking run finished due to max iterations.
[Info: 13:06:58.397] Time = 10.358 s for 'Ligand quarcetin: run 3 out of 10.'.
[Debug: 13:06:58.397] MolDock SE::getBestSolutions
[Debug: 13:06:58.397] performClustering:50
[Info: 13:06:58.413] Pose: 0
Name: quarcetin Energy: -112.435
RMSD: 0
[Info: 13:06:58.413] Pose: 1
Name: quarcetin Energy: -95.5854
RMSD: 0
[Info: 13:06:58.413] Pose: 2
Name: quarcetin Energy: -88.2324
RMSD: 0
[Info: 13:06:58.413] Pose: 3
Name: quarcetin Energy: -84.1984
RMSD: 0
[Info: 13:06:58.459] Beginning run 4 out of 10.
[Info: 13:06:58.459] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:06:58.459] Deleting PoseGenerator
[Debug: 13:06:58.475] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:06:58.475] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv

[Info: 13:06:58.491] Reading 626 values.

[Info: 13:06:58.506] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:06:58.584] Reading 2378 values.
[Info: 13:06:58.584] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:06:58.647] Reading 1868 values.
[Info: 13:06:58.662] We are docking from the current active ligand: quarcetin
[Debug: 13:06:58.662] Testing energy grid on input (rotated) ligand. Energy:1060
3.7
[Info: 13:06:58.662] Cavity information found in workspace.
[Info: 13:06:58.662] Shared cavity grid found. Reusing it.
[Info: 13:06:58.678] Started Measuring: Ligand quarcetin: run 4 out of 10.
[Info: 13:06:58.772] Turning off construction of new poses. (iteration: 1)
[Info: 13:06:59.086] Iteration: 10. Lowest Energy: -99.1655.
[Info: 13:06:59.336] Iteration: 20. Lowest Energy: -101.877.
[Info: 13:06:59.788] Iteration: 40. Lowest Energy: -103.809.
[Info: 13:06:59.991] Iteration: 50. Lowest Energy: -103.916.
[Info: 13:07:00.397] Iteration: 70. Lowest Energy: -103.924.
[Info: 13:07:01.614] Iteration: 140. Lowest Energy: -104.015.
[Info: 13:07:01.957] Iteration: 160. Lowest Energy: -104.02.
[Info: 13:07:02.487] Iteration: 190. Lowest Energy: -104.027.
[Info: 13:07:03.096] Iteration: 230. Lowest Energy: -104.034.
[Info: 13:07:03.267] Iteration: 240. Lowest Energy: -104.043.
[Info: 13:07:03.579] Iteration: 260. Lowest Energy: -104.05.
[Info: 13:07:03.751] Iteration: 270. Lowest Energy: -104.06.
[Info: 13:07:05.451] Iteration: 400. Lowest Energy: -104.062.
[Info: 13:07:07.776] Iteration: 690. Lowest Energy: -104.062.
[Info: 13:07:08.119] Docking run finished due to max iterations.
[Info: 13:07:08.134] Time = 9.456 s for 'Ligand quarcetin: run 4 out of 10.'.
[Debug: 13:07:08.134] MolDock SE::getBestSolutions
[Debug: 13:07:08.134] performClustering:50
[Info: 13:07:08.134] Pose: 0
Name: quarcetin Energy: -104.062
RMSD: 0
[Info: 13:07:08.150] Pose: 1
Name: quarcetin Energy: -103.953
RMSD: 0
[Info: 13:07:08.150] Pose: 2
Name: quarcetin Energy: -95.0908
RMSD: 0
[Info: 13:07:08.181] Beginning run 5 out of 10.
[Info: 13:07:08.181] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:07:08.197] Deleting PoseGenerator
[Debug: 13:07:08.197] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:07:08.197] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:07:08.212] Reading 626 values.
[Info: 13:07:08.228] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:07:08.306] Reading 2378 values.
[Info: 13:07:08.306] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:07:08.368] Reading 1868 values.
[Info: 13:07:08.384] We are docking from the current active ligand: quarcetin
[Debug: 13:07:08.384] Testing energy grid on input (rotated) ligand. Energy:1070
2.9
[Info: 13:07:08.384] Cavity information found in workspace.
[Info: 13:07:08.384] Shared cavity grid found. Reusing it.
[Info: 13:07:08.400] Started Measuring: Ligand quarcetin: run 5 out of 10.
[Info: 13:07:08.493] Turning off construction of new poses. (iteration: 1)
[Info: 13:07:08.977] Iteration: 10. Lowest Energy: -93.302.
[Info: 13:07:09.226] Iteration: 20. Lowest Energy: -94.9834.
[Info: 13:07:09.648] Iteration: 40. Lowest Energy: -95.4367.
[Info: 13:07:09.866] Iteration: 50. Lowest Energy: -95.881.

[Info: 13:07:10.053] Iteration: 60. Lowest Energy: -101.717.

[Info: 13:07:10.428] Iteration: 80. Lowest Energy: -101.726.
[Info: 13:07:11.925] Iteration: 180. Lowest Energy: -101.728.
[Info: 13:07:12.362] Iteration: 210. Lowest Energy: -101.732.
[Info: 13:07:12.643] Iteration: 230. Lowest Energy: -101.732.
[Info: 13:07:13.579] Iteration: 310. Lowest Energy: -103.767.
[Info: 13:07:13.704] Iteration: 320. Lowest Energy: -104.626.
[Info: 13:07:13.844] Iteration: 330. Lowest Energy: -104.672.
[Info: 13:07:14.109] Iteration: 350. Lowest Energy: -104.675.
[Info: 13:07:17.276] Docking run finished due to max iterations.
[Info: 13:07:17.276] Time = 8.876 s for 'Ligand quarcetin: run 5 out of 10.'.
[Debug: 13:07:17.292] MolDock SE::getBestSolutions
[Debug: 13:07:17.292] performClustering:50
[Info: 13:07:17.292] Pose: 0
Name: quarcetin Energy: -104.675
RMSD: 0
[Info: 13:07:17.292] Pose: 1
Name: quarcetin Energy: -101.737
RMSD: 0
[Info: 13:07:17.292] Pose: 2
Name: quarcetin Energy: -93.0745
RMSD: 0
[Info: 13:07:17.338] Beginning run 6 out of 10.
[Info: 13:07:17.338] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:07:17.338] Deleting PoseGenerator
[Debug: 13:07:17.338] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:07:17.338] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:07:17.370] Reading 626 values.
[Info: 13:07:17.370] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:07:17.448] Reading 2378 values.
[Info: 13:07:17.463] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:07:17.526] Reading 1868 values.
[Info: 13:07:17.526] We are docking from the current active ligand: quarcetin
[Debug: 13:07:17.526] Testing energy grid on input (rotated) ligand. Energy:1062
3.7
[Info: 13:07:17.526] Cavity information found in workspace.
[Info: 13:07:17.541] Shared cavity grid found. Reusing it.
[Info: 13:07:17.557] Started Measuring: Ligand quarcetin: run 6 out of 10.
[Info: 13:07:17.650] Turning off construction of new poses. (iteration: 1)
[Info: 13:07:18.056] Iteration: 10. Lowest Energy: -95.8829.
[Info: 13:07:18.306] Iteration: 20. Lowest Energy: -100.623.
[Info: 13:07:18.540] Iteration: 30. Lowest Energy: -103.103.
[Info: 13:07:19.351] Iteration: 70. Lowest Energy: -103.728.
[Info: 13:07:19.554] Iteration: 80. Lowest Energy: -103.869.
[Info: 13:07:19.959] Iteration: 100. Lowest Energy: -103.899.
[Info: 13:07:20.630] Iteration: 140. Lowest Energy: -103.919.
[Info: 13:07:20.833] Iteration: 150. Lowest Energy: -103.927.
[Info: 13:07:21.020] Iteration: 160. Lowest Energy: -103.929.
[Info: 13:07:21.207] Iteration: 170. Lowest Energy: -103.934.
[Info: 13:07:21.379] Iteration: 180. Lowest Energy: -103.947.
[Info: 13:07:21.550] Iteration: 190. Lowest Energy: -103.948.
[Info: 13:07:21.722] Iteration: 200. Lowest Energy: -103.95.
[Info: 13:07:21.878] Iteration: 210. Lowest Energy: -103.951.
[Info: 13:07:22.050] Iteration: 220. Lowest Energy: -103.951.
[Info: 13:07:22.174] Iteration: 230. Lowest Energy: -103.951.
[Info: 13:07:22.315] Iteration: 240. Lowest Energy: -103.953.
[Info: 13:07:22.877] Iteration: 280. Lowest Energy: -103.954.
[Info: 13:07:23.018] Iteration: 290. Lowest Energy: -103.955.
[Info: 13:07:23.891] Iteration: 370. Lowest Energy: -103.955.
[Info: 13:07:24.016] Iteration: 380. Lowest Energy: -103.955.
[Info: 13:07:24.344] Iteration: 410. Lowest Energy: -103.955.
[Info: 13:07:24.671] Iteration: 440. Lowest Energy: -103.955.

[Info: 13:07:25.389] Iteration: 510. Lowest Energy: -103.956.

[Info: 13:07:25.953] Iteration: 570. Lowest Energy: -103.956.
[Debug: 13:07:26.296] Evaluations #/s: 1754.45 [Accumulated: 105279] [Info: 13:07:27.185] Iteration: 710. Lowest Energy: -103.956.
[Info: 13:07:27.388] Iteration: 730. Lowest Energy: -103.956.
[Info: 13:07:27.622] Docking run finished due to max iterations.
[Info: 13:07:27.637] Time = 10.08 s for 'Ligand quarcetin: run 6 out of 10.'.
[Debug: 13:07:27.637] MolDock SE::getBestSolutions
[Debug: 13:07:27.637] performClustering:50
[Info: 13:07:27.637] Pose: 0
Name: quarcetin Energy: -103.956
RMSD: 0
[Info: 13:07:27.637] Pose: 1
Name: quarcetin Energy: -96.7067
RMSD: 0
[Info: 13:07:27.653] Pose: 2
Name: quarcetin Energy: -88.5936
RMSD: 0
[Info: 13:07:27.653] Pose: 3
Name: quarcetin Energy: -87.3626
RMSD: 0
[Info: 13:07:27.684] Beginning run 7 out of 10.
[Info: 13:07:27.715] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:07:27.715] Deleting PoseGenerator
[Debug: 13:07:27.715] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:07:27.715] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:07:27.747] Reading 626 values.
[Info: 13:07:27.747] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:07:27.840] Reading 2378 values.
[Info: 13:07:27.840] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:07:27.903] Reading 1868 values.
[Info: 13:07:27.903] We are docking from the current active ligand: quarcetin
[Debug: 13:07:27.918] Testing energy grid on input (rotated) ligand. Energy:1058
9.1
[Info: 13:07:27.918] Cavity information found in workspace.
[Info: 13:07:27.918] Shared cavity grid found. Reusing it.
[Info: 13:07:27.934] Started Measuring: Ligand quarcetin: run 7 out of 10.
[Info: 13:07:28.043] Turning off construction of new poses. (iteration: 1)
[Info: 13:07:28.293] Iteration: 10. Lowest Energy: -87.1278.
[Info: 13:07:28.917] Iteration: 40. Lowest Energy: -88.8503.
[Info: 13:07:29.353] Iteration: 60. Lowest Energy: -89.3417.
[Info: 13:07:29.556] Iteration: 70. Lowest Energy: -91.1342.
[Info: 13:07:30.149] Iteration: 100. Lowest Energy: -97.844.
[Info: 13:07:30.367] Iteration: 110. Lowest Energy: -97.865.
[Info: 13:07:30.914] Iteration: 140. Lowest Energy: -97.8876.
[Info: 13:07:31.429] Iteration: 170. Lowest Energy: -97.9316.
[Info: 13:07:33.925] Iteration: 340. Lowest Energy: -97.9316.
[Info: 13:07:34.066] Iteration: 350. Lowest Energy: -97.9328.
[Info: 13:07:34.222] Iteration: 360. Lowest Energy: -97.9334.
[Info: 13:07:35.563] Iteration: 470. Lowest Energy: -97.9337.
[Info: 13:07:36.811] Iteration: 610. Lowest Energy: -97.9337.
[Info: 13:07:36.952] Iteration: 630. Lowest Energy: -97.9337.
[Info: 13:07:37.513] Iteration: 750. Lowest Energy: -97.9338.
[Info: 13:07:37.669] Docking run finished due to max iterations.
[Info: 13:07:37.669] Time = 9.735 s for 'Ligand quarcetin: run 7 out of 10.'.
[Debug: 13:07:37.669] MolDock SE::getBestSolutions
[Debug: 13:07:37.669] performClustering:50
[Info: 13:07:37.685] Pose: 0
Name: quarcetin Energy: -97.9338
RMSD: 0
[Info: 13:07:37.685] Pose: 1
Name: quarcetin Energy: -92.6616
RMSD: 0
[Info: 13:07:37.685] Pose: 2
Name: quarcetin Energy: -90.9658
RMSD: 0
[Info: 13:07:37.716] Beginning run 8 out of 10.
[Info: 13:07:37.747] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:07:37.747] Deleting PoseGenerator

[Debug: 13:07:37.747] PoseGenerator: Min, Quick, Max: 10,10,30

[Info: 13:07:37.747] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:07:37.778] Reading 626 values.
[Info: 13:07:37.778] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:07:37.872] Reading 2378 values.
[Info: 13:07:37.872] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:07:37.934] Reading 1868 values.
[Info: 13:07:37.934] We are docking from the current active ligand: quarcetin
[Debug: 13:07:37.950] Testing energy grid on input (rotated) ligand. Energy:1068
6.4
[Info: 13:07:37.950] Cavity information found in workspace.
[Info: 13:07:37.950] Shared cavity grid found. Reusing it.
[Info: 13:07:37.966] Started Measuring: Ligand quarcetin: run 8 out of 10.
[Info: 13:07:38.059] Turning off construction of new poses. (iteration: 2)
[Info: 13:07:39.229] Iteration: 10. Lowest Energy: -92.3897.
[Info: 13:07:39.448] Iteration: 20. Lowest Energy: -93.7903.
[Info: 13:07:39.884] Iteration: 40. Lowest Energy: -95.0182.
[Info: 13:07:40.446] Iteration: 70. Lowest Energy: -95.0244.
[Info: 13:07:40.649] Iteration: 80. Lowest Energy: -95.0289.
[Info: 13:07:41.023] Iteration: 100. Lowest Energy: -99.2093.
[Info: 13:07:42.162] Iteration: 170. Lowest Energy: -99.5794.
[Info: 13:07:42.474] Iteration: 190. Lowest Energy: -100.142.
[Info: 13:07:43.082] Iteration: 230. Lowest Energy: -100.159.
[Info: 13:07:43.238] Iteration: 240. Lowest Energy: -100.162.
[Info: 13:07:43.379] Iteration: 250. Lowest Energy: -100.229.
[Info: 13:07:43.909] Iteration: 290. Lowest Energy: -100.451.
[Info: 13:07:44.346] Iteration: 320. Lowest Energy: -100.477.
[Info: 13:07:44.502] Iteration: 330. Lowest Energy: -100.735.
[Info: 13:07:44.689] Iteration: 340. Lowest Energy: -100.993.
[Info: 13:07:44.986] Iteration: 360. Lowest Energy: -101.221.
[Info: 13:07:45.344] Iteration: 390. Lowest Energy: -101.221.
[Info: 13:07:45.469] Iteration: 400. Lowest Energy: -101.272.
[Info: 13:07:45.844] Iteration: 430. Lowest Energy: -101.323.
[Info: 13:07:46.124] Iteration: 450. Lowest Energy: -101.346.
[Info: 13:07:46.452] Iteration: 480. Lowest Energy: -101.349.
[Info: 13:07:47.123] Iteration: 540. Lowest Energy: -101.353.
[Info: 13:07:47.326] Iteration: 560. Lowest Energy: -101.355.
[Info: 13:07:47.435] Iteration: 570. Lowest Energy: -101.357.
[Info: 13:07:47.638] Iteration: 590. Lowest Energy: -101.358.
[Info: 13:07:47.872] Iteration: 620. Lowest Energy: -101.358.
[Info: 13:07:47.981] Iteration: 630. Lowest Energy: -101.359.
[Info: 13:07:48.121] Iteration: 650. Lowest Energy: -101.359.
[Info: 13:07:48.230] Iteration: 660. Lowest Energy: -101.359.
[Info: 13:07:48.355] Iteration: 680. Lowest Energy: -101.359.
[Info: 13:07:48.605] Docking run finished due to max iterations.
[Info: 13:07:48.605] Time = 10.639 s for 'Ligand quarcetin: run 8 out of 10.'.
[Debug: 13:07:48.605] MolDock SE::getBestSolutions
[Debug: 13:07:48.605] performClustering:50
[Info: 13:07:48.620] Pose: 0
Name: quarcetin Energy: -101.359
RMSD: 0
[Info: 13:07:48.620] Pose: 1
Name: quarcetin Energy: -95.0422
RMSD: 0
[Info: 13:07:48.620] Pose: 2
Name: quarcetin Energy: -89.9944
RMSD: 0
[Info: 13:07:48.620] Pose: 3
Name: quarcetin Energy: -89.9752
RMSD: 0
[Info: 13:07:48.667] Beginning run 9 out of 10.
[Info: 13:07:48.667] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:07:48.667] Deleting PoseGenerator
[Debug: 13:07:48.667] PoseGenerator: Min, Quick, Max: 10,10,30

[Info: 13:07:48.667] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc

/Data/sp2sp2a.csv
[Info: 13:07:48.698] Reading 626 values.
[Info: 13:07:48.698] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:07:48.792] Reading 2378 values.
[Info: 13:07:48.792] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:07:48.854] Reading 1868 values.
[Info: 13:07:48.854] We are docking from the current active ligand: quarcetin
[Debug: 13:07:48.870] Testing energy grid on input (rotated) ligand. Energy:1060
8.7
[Info: 13:07:48.870] Cavity information found in workspace.
[Info: 13:07:48.870] Shared cavity grid found. Reusing it.
[Info: 13:07:48.886] Started Measuring: Ligand quarcetin: run 9 out of 10.
[Info: 13:07:48.979] Turning off construction of new poses. (iteration: 1)
[Info: 13:07:49.510] Iteration: 10. Lowest Energy: -108.486.
[Info: 13:07:50.165] Iteration: 40. Lowest Energy: -110.045.
[Info: 13:07:51.163] Iteration: 90. Lowest Energy: -111.297.
[Info: 13:07:51.694] Iteration: 120. Lowest Energy: -111.621.
[Info: 13:07:52.333] Iteration: 160. Lowest Energy: -112.277.
[Info: 13:07:52.489] Iteration: 170. Lowest Energy: -112.286.
[Info: 13:07:52.832] Iteration: 190. Lowest Energy: -112.309.
[Info: 13:07:53.129] Iteration: 210. Lowest Energy: -112.315.
[Info: 13:07:53.425] Iteration: 230. Lowest Energy: -112.374.
[Info: 13:07:53.893] Iteration: 260. Lowest Energy: -112.397.
[Info: 13:07:54.049] Iteration: 270. Lowest Energy: -112.404.
[Info: 13:07:54.549] Iteration: 300. Lowest Energy: -112.426.
[Info: 13:07:55.611] Iteration: 380. Lowest Energy: -112.427.
[Info: 13:07:55.767] Iteration: 390. Lowest Energy: -112.427.
[Info: 13:07:56.017] Iteration: 410. Lowest Energy: -112.428.
[Info: 13:07:56.173] Iteration: 420. Lowest Energy: -112.428.
[Info: 13:07:56.454] Iteration: 440. Lowest Energy: -112.429.
[Info: 13:07:56.594] Iteration: 450. Lowest Energy: -112.432.
[Info: 13:07:57.499] Iteration: 540. Lowest Energy: -112.432.
[Info: 13:07:57.873] Iteration: 580. Lowest Energy: -112.433.
[Info: 13:07:58.497] Iteration: 660. Lowest Energy: -112.433.
[Info: 13:07:58.591] Iteration: 670. Lowest Energy: -112.433.
[Info: 13:07:58.700] Iteration: 680. Lowest Energy: -112.433.
[Info: 13:07:58.856] Iteration: 700. Lowest Energy: -112.434.
[Info: 13:07:58.965] Iteration: 710. Lowest Energy: -112.434.
[Info: 13:07:59.137] Iteration: 730. Lowest Energy: -112.434.
[Info: 13:07:59.184] Iteration: 740. Lowest Energy: -112.434.
[Info: 13:07:59.355] Docking run finished due to max iterations.
[Info: 13:07:59.355] Time = 10.469 s for 'Ligand quarcetin: run 9 out of 10.'.
[Debug: 13:07:59.371] MolDock SE::getBestSolutions
[Debug: 13:07:59.371] performClustering:50
[Info: 13:07:59.371] Pose: 0
Name: quarcetin Energy: -112.434
RMSD: 0
[Info: 13:07:59.371] Pose: 1
Name: quarcetin Energy: -108.174
RMSD: 0
[Info: 13:07:59.371] Pose: 2
Name: quarcetin Energy: -99.5091
RMSD: 0
[Info: 13:07:59.387] Pose: 3
Name: quarcetin Energy: -94.7279
RMSD: 0
[Info: 13:07:59.418] Beginning run 10 out of 10.
[Info: 13:07:59.418] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:07:59.433] Deleting PoseGenerator
[Debug: 13:07:59.433] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:07:59.433] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:07:59.449] Reading 626 values.
[Info: 13:07:59.465] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc

/Data/sp2sp3a.csv
[Info: 13:07:59.543] Reading 2378 values.
[Info: 13:07:59.543] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:07:59.605] Reading 1868 values.
[Info: 13:07:59.605] We are docking from the current active ligand: quarcetin
[Debug: 13:07:59.621] Testing energy grid on input (rotated) ligand. Energy:1071
3
[Info: 13:07:59.621] Cavity information found in workspace.
[Info: 13:07:59.621] Shared cavity grid found. Reusing it.
[Info: 13:07:59.636] Started Measuring: Ligand quarcetin: run 10 out of 10.
[Info: 13:07:59.745] Turning off construction of new poses. (iteration: 1)
[Info: 13:08:00.042] Iteration: 10. Lowest Energy: -89.6634.
[Info: 13:08:00.291] Iteration: 20. Lowest Energy: -97.7066.
[Info: 13:08:00.525] Iteration: 30. Lowest Energy: -98.7854.
[Info: 13:08:00.978] Iteration: 50. Lowest Energy: -98.7866.
[Info: 13:08:01.368] Iteration: 70. Lowest Energy: -103.768.
[Info: 13:08:01.789] Iteration: 90. Lowest Energy: -103.868.
[Info: 13:08:02.696] Iteration: 140. Lowest Energy: -103.89.
[Info: 13:08:03.367] Iteration: 180. Lowest Energy: -103.899.
[Info: 13:08:03.554] Iteration: 190. Lowest Energy: -103.916.
[Info: 13:08:08.312] Iteration: 520. Lowest Energy: -103.919.
[Info: 13:08:09.123] Iteration: 580. Lowest Energy: -103.92.
[Info: 13:08:09.263] Iteration: 590. Lowest Energy: -103.92.
[Info: 13:08:09.419] Iteration: 600. Lowest Energy: -103.92.
[Info: 13:08:09.560] Iteration: 610. Lowest Energy: -103.921.
[Info: 13:08:10.355] Iteration: 680. Lowest Energy: -103.923.
[Info: 13:08:10.465] Iteration: 690. Lowest Energy: -103.923.
[Info: 13:08:10.589] Iteration: 700. Lowest Energy: -103.924.
[Info: 13:08:10.777] Iteration: 720. Lowest Energy: -103.924.
[Info: 13:08:10.901] Iteration: 730. Lowest Energy: -103.924.
[Info: 13:08:11.089] Iteration: 750. Lowest Energy: -103.924.
[Info: 13:08:11.260] Docking run finished due to max iterations.
[Info: 13:08:11.260] Time = 11.624 s for 'Ligand quarcetin: run 10 out of 10.'.
[Debug: 13:08:11.260] MolDock SE::getBestSolutions
[Debug: 13:08:11.260] performClustering:50
[Info: 13:08:11.276] Pose: 0
Name: quarcetin Energy: -103.924
RMSD: 0
[Info: 13:08:11.276] Pose: 1
Name: quarcetin Energy: -100.688
RMSD: 0
[Info: 13:08:11.276] Pose: 2
Name: quarcetin Energy: -98.8643
RMSD: 0
[Info: 13:08:11.276] Pose: 3
Name: quarcetin Energy: -97.2847
RMSD: 0
[Info: 13:08:11.291] Pose: 4
Name: quarcetin Energy: -96.8057
RMSD: 0
[Info: 13:08:11.291] All runs finished.
[Debug: 13:08:11.323] in cluster final poses: temporaryPoses size: 37
[Debug: 13:08:11.323] performClustering:37
[Info: 13:08:11.323] Saving poses in dir:D:/docking reports/sunder boss/
[Debug: 13:08:11.338] Created Evaluator
[Debug: 13:08:11.338] Created MolegroEvaluator
[Debug: 13:08:11.338] useGridPenalty [NOTICE OVERRIDEN]: false
[Debug: 13:08:11.338] solvation: 1
[Debug: 13:08:11.338] hbond90: true
[Debug: 13:08:11.338] Set ignoreWater to: false
[Debug: 13:08:11.338] cavity [NOTICE OVERRIDEN]: false
[Debug: 13:08:13.663] Deleted MolegroEvaluator.
[Debug: 13:08:13.663] Deleted Evaluator
[Debug: 13:08:13.663] Cleared Tabu Ligand list.List size: 0
[Info: 13:08:13.663] Saving pose: [00] quarcetin.mol2
[Info: 13:08:13.663] Saving file: D:/docking reports/sunder boss/[00] quarcetin.
mol2
[Info: 13:08:13.678] Saving pose: [01] quarcetin.mol2
[Info: 13:08:13.678] Saving file: D:/docking reports/sunder boss/[01] quarcetin.

mol2
[Info: 13:08:13.694] Saving pose: [02] quarcetin.mol2
[Info: 13:08:13.694] Saving file: D:/docking reports/sunder boss/[02] quarcetin.
mol2
[Info: 13:08:13.709] Saving pose: [03] quarcetin.mol2
[Info: 13:08:13.709] Saving file: D:/docking reports/sunder boss/[03] quarcetin.
mol2
[Info: 13:08:13.725] Saving pose: [04] quarcetin.mol2
[Info: 13:08:13.725] Saving file: D:/docking reports/sunder boss/[04] quarcetin.
mol2
[Debug: 13:08:13.741] Deleted MolegroGridEvaluator
[Debug: 13:08:13.741] Deleted Evaluator
[Debug: 13:08:13.741] Cleared Tabu Ligand list.List size: 0
[Debug: 13:08:13.741] Created Evaluator
[Debug: 13:08:13.741] Created Evaluator
[Debug: 13:08:13.756] cropdistance: 0
[Debug: 13:08:13.756] gridresolution: 0.3
[Debug: 13:08:13.756] calcLigandElectrostatics: false
[Debug: 13:08:13.756] useSp2Sp2Bond: false
[Debug: 13:08:13.756] Set internalHBond to: false
[Info: 13:08:13.756] Notice: MolegroGridEvaluator ignores hbond90 argument.
[Debug: 13:08:13.756] displaceWater: false
[Info: 13:08:13.756] Docking ligand: kampferol
[Info: 13:08:13.787] Beginning run 1 out of 10.
[Info: 13:08:13.787] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:08:13.787] Deleting PoseGenerator
[Debug: 13:08:13.787] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:08:13.803] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:08:13.819] Reading 626 values.
[Info: 13:08:13.819] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:08:13.912] Reading 2378 values.
[Info: 13:08:13.912] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:08:13.975] Reading 1868 values.
[Info: 13:08:13.975] We are docking from the current active ligand: kampferol
[Info: 13:08:13.990] Reusing grid from EnergyGridManager.
[Debug: 13:08:13.990] Testing energy grid on input (rotated) ligand. Energy:1058
2.2
[Info: 13:08:13.990] Cavity information found in workspace.
[Info: 13:08:13.990] Shared cavity grid found. Reusing it.
[Info: 13:08:14.006] Started Measuring: Ligand kampferol: run 1 out of 10.
[Info: 13:08:14.099] Turning off construction of new poses. (iteration: 1)
[Info: 13:08:14.583] Iteration: 10. Lowest Energy: -95.0613.
[Info: 13:08:15.020] Iteration: 30. Lowest Energy: -95.2517.
[Info: 13:08:15.238] Iteration: 40. Lowest Energy: -96.0825.
[Info: 13:08:15.472] Iteration: 50. Lowest Energy: -98.1192.
[Info: 13:08:15.706] Iteration: 60. Lowest Energy: -101.345.
[Info: 13:08:15.893] Iteration: 70. Lowest Energy: -102.768.
[Info: 13:08:16.268] Iteration: 90. Lowest Energy: -103.435.
[Info: 13:08:16.611] Iteration: 110. Lowest Energy: -103.456.
[Info: 13:08:16.798] Iteration: 120. Lowest Energy: -103.462.
[Info: 13:08:17.079] Iteration: 140. Lowest Energy: -103.492.
[Info: 13:08:18.842] Iteration: 310. Lowest Energy: -103.493.
[Info: 13:08:19.013] Iteration: 320. Lowest Energy: -103.496.
[Info: 13:08:19.123] Iteration: 330. Lowest Energy: -103.511.
[Info: 13:08:19.216] Iteration: 340. Lowest Energy: -103.52.
[Info: 13:08:19.497] Iteration: 370. Lowest Energy: -103.529.

[Info: 13:08:19.793] Iteration: 410. Lowest Energy: -103.53.

[Info: 13:08:20.542] Iteration: 510. Lowest Energy: -103.531.
[Info: 13:08:21.587] Iteration: 640. Lowest Energy: -103.531.
[Info: 13:08:21.681] Iteration: 650. Lowest Energy: -103.532.
[Info: 13:08:22.321] Iteration: 730. Lowest Energy: -103.532.
[Info: 13:08:22.508] Docking run finished due to max iterations.
[Info: 13:08:22.508] Time = 8.502 s for 'Ligand kampferol: run 1 out of 10.'.
[Debug: 13:08:22.508] MolDock SE::getBestSolutions
[Debug: 13:08:22.508] performClustering:50
[Info: 13:08:22.523] Found 2 automorphism(s) for kampferol
[Info: 13:08:22.523] Pose: 0
Name: kampferol Energy: -103.532
RMSD: 0
[Info: 13:08:22.523] Pose: 1
Name: kampferol Energy: -98.4376
RMSD: 0
[Info: 13:08:22.570] Beginning run 2 out of 10.
[Info: 13:08:22.570] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:08:22.570] Deleting PoseGenerator
[Debug: 13:08:22.570] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:08:22.570] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:08:22.601] Reading 626 values.
[Info: 13:08:22.601] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:08:22.695] Reading 2378 values.
[Info: 13:08:22.695] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:08:22.757] Reading 1868 values.
[Info: 13:08:22.757] We are docking from the current active ligand: kampferol
[Debug: 13:08:22.773] Testing energy grid on input (rotated) ligand. Energy:1059
4.4
[Info: 13:08:22.773] Cavity information found in workspace.
[Info: 13:08:22.773] Shared cavity grid found. Reusing it.
[Info: 13:08:22.789] Started Measuring: Ligand kampferol: run 2 out of 10.
[Info: 13:08:22.882] Turning off construction of new poses. (iteration: 1)
[Info: 13:08:23.366] Iteration: 10. Lowest Energy: -85.0174.
[Info: 13:08:23.789] Iteration: 30. Lowest Energy: -88.6758.
[Info: 13:08:24.195] Iteration: 50. Lowest Energy: -89.5217.
[Info: 13:08:25.209] Iteration: 110. Lowest Energy: -90.0836.
[Info: 13:08:25.396] Iteration: 120. Lowest Energy: -90.1012.
[Info: 13:08:25.848] Iteration: 150. Lowest Energy: -93.125.
[Info: 13:08:27.190] Iteration: 260. Lowest Energy: -93.5032.
[Info: 13:08:27.783] Iteration: 310. Lowest Energy: -93.5032.
[Info: 13:08:27.923] Iteration: 320. Lowest Energy: -93.8159.
[Info: 13:08:28.547] Iteration: 380. Lowest Energy: -93.8835.
[Info: 13:08:28.984] Iteration: 420. Lowest Energy: -93.8864.
[Info: 13:08:29.218] Iteration: 440. Lowest Energy: -93.8982.
[Info: 13:08:29.452] Iteration: 460. Lowest Energy: -93.8994.
[Info: 13:08:29.592] Iteration: 470. Lowest Energy: -93.9005.
[Info: 13:08:29.811] Iteration: 490. Lowest Energy: -93.9025.
[Info: 13:08:29.935] Iteration: 500. Lowest Energy: -93.9135.
[Info: 13:08:30.513] Iteration: 550. Lowest Energy: -93.9138.
[Info: 13:08:30.778] Iteration: 570. Lowest Energy: -93.9152.
[Info: 13:08:30.887] Iteration: 580. Lowest Energy: -93.9158.
[Info: 13:08:31.012] Iteration: 590. Lowest Energy: -93.9162.
[Info: 13:08:31.433] Iteration: 630. Lowest Energy: -93.9175.
[Info: 13:08:31.729] Iteration: 660. Lowest Energy: -93.9182.
[Info: 13:08:31.932] Iteration: 680. Lowest Energy: -93.9186.
[Info: 13:08:32.291] Iteration: 720. Lowest Energy: -93.9186.
[Info: 13:08:32.369] Iteration: 730. Lowest Energy: -93.9187.
[Info: 13:08:32.447] Iteration: 740. Lowest Energy: -93.9187.
[Info: 13:08:32.587] Docking run finished due to max iterations.

[Info: 13:08:32.587] Time = 9.798 s for 'Ligand kampferol: run 2 out of 10.'.
[Debug: 13:08:32.603] MolDock SE::getBestSolutions
[Debug: 13:08:32.603] performClustering:50
[Info: 13:08:32.603] Pose: 0
Name: kampferol Energy: -93.9187
RMSD: 0
[Info: 13:08:32.603] Pose: 1
Name: kampferol Energy: -88.73 RMSD: 0
[Info: 13:08:32.603] Pose: 2
Name: kampferol Energy: -86.8549
RMSD: 0
[Info: 13:08:32.619] Pose: 3
Name: kampferol Energy: -62.0337
RMSD: 0
[Info: 13:08:32.650] Beginning run 3 out of 10.
[Info: 13:08:32.650] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:08:32.665] Deleting PoseGenerator
[Debug: 13:08:32.665] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:08:32.665] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:08:32.697] Reading 626 values.
[Info: 13:08:32.697] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:08:32.775] Reading 2378 values.
[Info: 13:08:32.775] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:08:32.853] Reading 1868 values.
[Info: 13:08:32.853] We are docking from the current active ligand: kampferol
[Debug: 13:08:32.853] Testing energy grid on input (rotated) ligand. Energy:1060
0.8
[Info: 13:08:32.853] Cavity information found in workspace.
[Info: 13:08:32.853] Shared cavity grid found. Reusing it.
[Info: 13:08:32.868] Started Measuring: Ligand kampferol: run 3 out of 10.
[Info: 13:08:32.962] Turning off construction of new poses. (iteration: 1)
[Info: 13:08:33.414] Iteration: 10. Lowest Energy: -85.6268.
[Info: 13:08:33.648] Iteration: 20. Lowest Energy: -88.5275.
[Info: 13:08:34.196] Iteration: 50. Lowest Energy: -89.6886.
[Info: 13:08:34.399] Iteration: 60. Lowest Energy: -89.8471.
[Info: 13:08:35.429] Iteration: 120. Lowest Energy: -89.875.
[Info: 13:08:36.365] Iteration: 180. Lowest Energy: -90.0038.
[Info: 13:08:37.082] Iteration: 230. Lowest Energy: -92.247.
[Info: 13:08:37.581] Iteration: 270. Lowest Energy: -92.348.
[Info: 13:08:38.393] Iteration: 340. Lowest Energy: -94.5669.
[Info: 13:08:38.533] Iteration: 350. Lowest Energy: -94.5936.
[Info: 13:08:39.251] Iteration: 410. Lowest Energy: -95.0807.
[Info: 13:08:39.734] Iteration: 450. Lowest Energy: -95.0895.
[Info: 13:08:39.984] Iteration: 470. Lowest Energy: -95.1245.
[Info: 13:08:40.249] Iteration: 490. Lowest Energy: -95.3315.
[Info: 13:08:40.389] Iteration: 500. Lowest Energy: -95.3654.
[Info: 13:08:40.545] Iteration: 510. Lowest Energy: -95.6014.
[Info: 13:08:40.795] Iteration: 530. Lowest Energy: -95.6056.
[Info: 13:08:40.920] Iteration: 540. Lowest Energy: -95.6072.
[Info: 13:08:41.169] Iteration: 560. Lowest Energy: -95.6197.
[Info: 13:08:41.435] Iteration: 580. Lowest Energy: -95.6272.
[Info: 13:08:41.684] Iteration: 600. Lowest Energy: -95.6362.
[Info: 13:08:41.949] Iteration: 620. Lowest Energy: -95.6406.
[Info: 13:08:42.074] Iteration: 630. Lowest Energy: -95.6409.
[Info: 13:08:42.215] Iteration: 640. Lowest Energy: -95.6413.
[Info: 13:08:42.573] Iteration: 670. Lowest Energy: -95.6429.
[Info: 13:08:42.792] Iteration: 690. Lowest Energy: -95.6445.
[Info: 13:08:42.901] Iteration: 700. Lowest Energy: -95.6456.
[Info: 13:08:43.026] Iteration: 710. Lowest Energy: -95.6467.
[Info: 13:08:43.229] Iteration: 730. Lowest Energy: -95.647.
[Info: 13:08:43.463] Docking run finished due to max iterations.
[Info: 13:08:43.463] Time = 10.595 s for 'Ligand kampferol: run 3 out of 10.'.
[Debug: 13:08:43.478] MolDock SE::getBestSolutions

[Debug: 13:08:43.478] performClustering:50

[Info: 13:08:43.478] Pose: 0
Name: kampferol Energy: -95.647 RMSD: 0
[Info: 13:08:43.478] Pose: 1
Name: kampferol Energy: -90.3464
RMSD: 0
[Info: 13:08:43.478] Pose: 2
Name: kampferol Energy: -90.2408
RMSD: 0
[Info: 13:08:43.494] Pose: 3
Name: kampferol Energy: -89.6486
RMSD: 0
[Info: 13:08:43.494] Pose: 4
Name: kampferol Energy: -86.613 RMSD: 0
[Info: 13:08:43.541] Beginning run 4 out of 10.
[Info: 13:08:43.541] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:08:43.556] Deleting PoseGenerator
[Debug: 13:08:43.556] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:08:43.556] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:08:43.587] Reading 626 values.
[Info: 13:08:43.587] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:08:43.665] Reading 2378 values.
[Info: 13:08:43.665] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:08:43.743] Reading 1868 values.
[Info: 13:08:43.743] We are docking from the current active ligand: kampferol
[Debug: 13:08:43.743] Testing energy grid on input (rotated) ligand. Energy:1070
1.9
[Info: 13:08:43.743] Cavity information found in workspace.
[Info: 13:08:43.743] Shared cavity grid found. Reusing it.
[Info: 13:08:43.759] Started Measuring: Ligand kampferol: run 4 out of 10.
[Info: 13:08:43.853] Turning off construction of new poses. (iteration: 1)
[Info: 13:08:44.492] Iteration: 10. Lowest Energy: -86.3032.
[Info: 13:08:44.711] Iteration: 20. Lowest Energy: -90.0411.
[Info: 13:08:44.929] Iteration: 30. Lowest Energy: -92.6099.
[Info: 13:08:45.662] Iteration: 70. Lowest Energy: -92.6252.
[Info: 13:08:45.849] Iteration: 80. Lowest Energy: -92.6434.
[Info: 13:08:46.037] Iteration: 90. Lowest Energy: -92.6704.
[Info: 13:08:46.536] Iteration: 120. Lowest Energy: -92.7598.
[Info: 13:08:46.692] Iteration: 130. Lowest Energy: -92.7604.
[Info: 13:08:46.879] Iteration: 140. Lowest Energy: -97.9772.
[Info: 13:08:47.191] Iteration: 160. Lowest Energy: -98.2238.
[Info: 13:08:47.721] Iteration: 200. Lowest Energy: -98.2778.
[Info: 13:08:48.423] Iteration: 270. Lowest Energy: -98.2952.
[Info: 13:08:48.923] Iteration: 320. Lowest Energy: -98.3127.
[Info: 13:08:49.515] Iteration: 380. Lowest Energy: -98.3305.
[Info: 13:08:50.763] Iteration: 500. Lowest Energy: -98.3328.
[Info: 13:08:50.888] Iteration: 510. Lowest Energy: -98.3345.
[Info: 13:08:51.544] Iteration: 580. Lowest Energy: -98.3349.
[Info: 13:08:51.669] Iteration: 590. Lowest Energy: -98.3515.
[Info: 13:08:52.154] Iteration: 640. Lowest Energy: -98.3543.
[Info: 13:08:52.731] Iteration: 700. Lowest Energy: -98.3558.
[Info: 13:08:52.918] Iteration: 720. Lowest Energy: -98.3574.
[Info: 13:08:53.152] Docking run finished due to max iterations.
[Info: 13:08:53.152] Time = 9.393 s for 'Ligand kampferol: run 4 out of 10.'.
[Debug: 13:08:53.152] MolDock SE::getBestSolutions
[Debug: 13:08:53.152] performClustering:50
[Info: 13:08:53.152] Pose: 0
Name: kampferol Energy: -98.3574
RMSD: 0
[Info: 13:08:53.168] Pose: 1
Name: kampferol Energy: -92.8175
RMSD: 0
[Info: 13:08:53.168] Pose: 2
Name: kampferol Energy: -91.8777
RMSD: 0
[Info: 13:08:53.199] Beginning run 5 out of 10.
[Info: 13:08:53.199] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:08:53.215] Deleting PoseGenerator
[Debug: 13:08:53.215] PoseGenerator: Min, Quick, Max: 10,10,30

[Info: 13:08:53.215] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc

/Data/sp2sp2a.csv
[Info: 13:08:53.246] Reading 626 values.
[Info: 13:08:53.246] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:08:53.324] Reading 2378 values.
[Info: 13:08:53.324] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:08:53.402] Reading 1868 values.
[Info: 13:08:53.402] We are docking from the current active ligand: kampferol
[Debug: 13:08:53.402] Testing energy grid on input (rotated) ligand. Energy:1057
6.8
[Info: 13:08:53.402] Cavity information found in workspace.
[Info: 13:08:53.402] Shared cavity grid found. Reusing it.
[Info: 13:08:53.417] Started Measuring: Ligand kampferol: run 5 out of 10.
[Info: 13:08:53.511] Turning off construction of new poses. (iteration: 1)
[Info: 13:08:53.948] Iteration: 10. Lowest Energy: -93.9078.
[Info: 13:08:54.182] Iteration: 20. Lowest Energy: -95.7942.
[Info: 13:08:54.603] Iteration: 40. Lowest Energy: -96.8925.
[Info: 13:08:54.806] Iteration: 50. Lowest Energy: -97.0266.
[Info: 13:08:55.024] Iteration: 60. Lowest Energy: -98.3356.
[Info: 13:08:55.383] Iteration: 80. Lowest Energy: -98.3545.
[Info: 13:08:55.586] Iteration: 90. Lowest Energy: -98.4184.
[Info: 13:08:55.773] Iteration: 100. Lowest Energy: -98.4238.
[Info: 13:08:56.849] Iteration: 180. Lowest Energy: -98.4274.
[Info: 13:08:56.990] Iteration: 190. Lowest Energy: -98.442.
[Info: 13:08:57.957] Iteration: 270. Lowest Energy: -98.4444.
[Info: 13:08:58.628] Iteration: 330. Lowest Energy: -98.4449.
[Info: 13:08:59.423] Iteration: 420. Lowest Energy: -98.4453.
[Info: 13:08:59.517] Iteration: 430. Lowest Energy: -98.4453.
[Info: 13:08:59.704] Iteration: 460. Lowest Energy: -98.4454.
[Info: 13:08:59.969] Iteration: 510. Lowest Energy: -98.4456.
[Info: 13:09:00.063] Iteration: 530. Lowest Energy: -98.4457.
[Info: 13:09:00.157] Iteration: 550. Lowest Energy: -98.446.
[Info: 13:09:00.219] Iteration: 560. Lowest Energy: -98.446.
[Info: 13:09:00.266] Iteration: 570. Lowest Energy: -98.446.
[Info: 13:09:00.328] Iteration: 580. Lowest Energy: -98.4465.
[Info: 13:09:00.718] Iteration: 720. Lowest Energy: -98.4465.
[Info: 13:09:00.796] Iteration: 740. Lowest Energy: -98.4466.
[Info: 13:09:00.968] Docking run finished due to max iterations.
[Info: 13:09:00.968] Time = 7.551 s for 'Ligand kampferol: run 5 out of 10.'.
[Debug: 13:09:00.968] MolDock SE::getBestSolutions
[Debug: 13:09:00.968] performClustering:50
[Info: 13:09:00.968] Pose: 0
Name: kampferol Energy: -98.4466
RMSD: 0
[Info: 13:09:00.983] Pose: 1
Name: kampferol Energy: -94.2207
RMSD: 0
[Info: 13:09:01.015] Beginning run 6 out of 10.
[Info: 13:09:01.015] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:09:01.015] Deleting PoseGenerator
[Debug: 13:09:01.030] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:09:01.030] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:09:01.046] Reading 626 values.
[Info: 13:09:01.061] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:09:01.139] Reading 2378 values.
[Info: 13:09:01.139] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:09:01.202] Reading 1868 values.
[Info: 13:09:01.217] We are docking from the current active ligand: kampferol

[Debug: 13:09:01.217] Testing energy grid on input (rotated) ligand. Energy:1068

7.8
[Info: 13:09:01.217] Cavity information found in workspace.
[Info: 13:09:01.217] Shared cavity grid found. Reusing it.
[Info: 13:09:01.233] Started Measuring: Ligand kampferol: run 6 out of 10.
[Info: 13:09:01.327] Turning off construction of new poses. (iteration: 1)
[Info: 13:09:01.888] Iteration: 10. Lowest Energy: -89.4309.
[Info: 13:09:02.107] Iteration: 20. Lowest Energy: -89.4324.
[Info: 13:09:02.325] Iteration: 30. Lowest Energy: -89.4336.
[Info: 13:09:02.684] Iteration: 50. Lowest Energy: -89.4392.
[Info: 13:09:03.370] Iteration: 90. Lowest Energy: -99.7694.
[Info: 13:09:04.010] Iteration: 130. Lowest Energy: -99.8609.
[Info: 13:09:04.603] Iteration: 170. Lowest Energy: -100.243.
[Info: 13:09:04.759] Iteration: 180. Lowest Energy: -100.513.
[Info: 13:09:05.759] Iteration: 260. Lowest Energy: -100.626.
[Info: 13:09:06.289] Iteration: 310. Lowest Energy: -100.657.
[Info: 13:09:06.711] Iteration: 360. Lowest Energy: -100.844.
[Info: 13:09:06.820] Iteration: 370. Lowest Energy: -100.849.
[Info: 13:09:06.929] Iteration: 380. Lowest Energy: -100.893.
[Info: 13:09:07.023] Iteration: 390. Lowest Energy: -100.901.
[Info: 13:09:07.116] Iteration: 400. Lowest Energy: -100.917.
[Info: 13:09:07.288] Iteration: 420. Lowest Energy: -100.959.
[Info: 13:09:07.444] Iteration: 440. Lowest Energy: -101.007.
[Info: 13:09:07.523] Iteration: 450. Lowest Energy: -101.055.
[Info: 13:09:07.866] Iteration: 490. Lowest Energy: -101.059.
[Info: 13:09:08.069] Iteration: 510. Lowest Energy: -101.074.
[Info: 13:09:08.209] Iteration: 520. Lowest Energy: -101.075.
[Info: 13:09:08.303] Iteration: 530. Lowest Energy: -101.095.
[Info: 13:09:08.428] Iteration: 540. Lowest Energy: -101.097.
[Info: 13:09:08.537] Iteration: 550. Lowest Energy: -101.098.
[Info: 13:09:09.052] Iteration: 610. Lowest Energy: -101.099.
[Info: 13:09:10.097] Iteration: 730. Lowest Energy: -101.099.
[Info: 13:09:10.284] Docking run finished due to max iterations.
[Info: 13:09:10.284] Time = 9.051 s for 'Ligand kampferol: run 6 out of 10.'.
[Debug: 13:09:10.284] MolDock SE::getBestSolutions
[Debug: 13:09:10.284] performClustering:50
[Info: 13:09:10.300] Pose: 0
Name: kampferol Energy: -101.099
RMSD: 0
[Info: 13:09:10.300] Pose: 1
Name: kampferol Energy: -89.4459
RMSD: 0
[Info: 13:09:10.300] Pose: 2
Name: kampferol Energy: -89.318 RMSD: 0
[Info: 13:09:10.300] Pose: 3
Name: kampferol Energy: -88.7008
RMSD: 0
[Info: 13:09:10.315] Pose: 4
Name: kampferol Energy: -77.661 RMSD: 0
[Info: 13:09:10.346] Beginning run 7 out of 10.
[Info: 13:09:10.346] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:09:10.362] Deleting PoseGenerator
[Debug: 13:09:10.362] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:09:10.362] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:09:10.393] Reading 626 values.
[Info: 13:09:10.393] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:09:10.471] Reading 2378 values.
[Info: 13:09:10.471] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:09:10.534] Reading 1868 values.
[Info: 13:09:10.549] We are docking from the current active ligand: kampferol
[Debug: 13:09:10.549] Testing energy grid on input (rotated) ligand. Energy:1058
3.3
[Info: 13:09:10.549] Cavity information found in workspace.
[Info: 13:09:10.549] Shared cavity grid found. Reusing it.

[Info: 13:09:10.565] Started Measuring: Ligand kampferol: run 7 out of 10.

[Info: 13:09:10.658] Turning off construction of new poses. (iteration: 1)
[Info: 13:09:10.970] Iteration: 10. Lowest Energy: -94.7953.
[Info: 13:09:12.546] Iteration: 90. Lowest Energy: -95.1771.
[Info: 13:09:12.733] Iteration: 100. Lowest Energy: -95.4511.
[Info: 13:09:13.248] Iteration: 130. Lowest Energy: -95.8772.
[Debug: 13:09:13.763] Evaluations #/s: 678.221 [Accumulated: 40698] [Info: 13:09:13.763] Iteration: 160. Lowest Energy: -96.4752.
[Info: 13:09:14.418] Iteration: 200. Lowest Energy: -96.5111.
[Info: 13:09:16.025] Iteration: 310. Lowest Energy: -96.5216.
[Info: 13:09:16.181] Iteration: 320. Lowest Energy: -96.5268.
[Info: 13:09:16.493] Iteration: 340. Lowest Energy: -96.5279.
[Info: 13:09:18.803] Iteration: 510. Lowest Energy: -96.5383.
[Info: 13:09:18.943] Iteration: 520. Lowest Energy: -96.5432.
[Info: 13:09:19.723] Iteration: 580. Lowest Energy: -96.5544.
[Info: 13:09:20.347] Iteration: 630. Lowest Energy: -96.5589.
[Info: 13:09:21.330] Iteration: 720. Lowest Energy: -96.5591.
[Info: 13:09:21.751] Docking run finished due to max iterations.
[Info: 13:09:21.767] Time = 11.202 s for 'Ligand kampferol: run 7 out of 10.'.
[Debug: 13:09:21.767] MolDock SE::getBestSolutions
[Debug: 13:09:21.767] performClustering:50
[Info: 13:09:21.767] Pose: 0
Name: kampferol Energy: -96.5591
RMSD: 0
[Info: 13:09:21.782] Pose: 1
Name: kampferol Energy: -95.5343
RMSD: 0
[Info: 13:09:21.782] Pose: 2
Name: kampferol Energy: -91.7727
RMSD: 0
[Info: 13:09:21.782] Pose: 3
Name: kampferol Energy: -89.3894
RMSD: 0
[Info: 13:09:21.782] Pose: 4
Name: kampferol Energy: -88.665 RMSD: 0
[Info: 13:09:21.829] Beginning run 8 out of 10.
[Info: 13:09:21.829] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:09:21.829] Deleting PoseGenerator
[Debug: 13:09:21.845] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:09:21.845] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:09:21.860] Reading 626 values.
[Info: 13:09:21.860] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:09:21.954] Reading 2378 values.
[Info: 13:09:21.954] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:09:22.016] Reading 1868 values.
[Info: 13:09:22.016] We are docking from the current active ligand: kampferol
[Debug: 13:09:22.032] Testing energy grid on input (rotated) ligand. Energy:1065
6.2
[Info: 13:09:22.032] Cavity information found in workspace.
[Info: 13:09:22.032] Shared cavity grid found. Reusing it.
[Info: 13:09:22.047] Started Measuring: Ligand kampferol: run 8 out of 10.
[Info: 13:09:22.125] Turning off construction of new poses. (iteration: 1)
[Info: 13:09:22.640] Iteration: 10. Lowest Energy: -96.1268.
[Info: 13:09:24.966] Iteration: 140. Lowest Energy: -96.1633.
[Info: 13:09:25.761] Iteration: 190. Lowest Energy: -96.1818.
[Info: 13:09:26.541] Iteration: 240. Lowest Energy: -96.1966.
[Info: 13:09:26.869] Iteration: 260. Lowest Energy: -96.1981.
[Info: 13:09:27.040] Iteration: 270. Lowest Energy: -96.1992.
[Info: 13:09:27.337] Iteration: 290. Lowest Energy: -96.2238.
[Info: 13:09:27.680] Iteration: 310. Lowest Energy: -96.2263.
[Info: 13:09:27.867] Iteration: 320. Lowest Energy: -96.2314.
[Info: 13:09:28.179] Iteration: 340. Lowest Energy: -96.2455.
[Info: 13:09:28.803] Iteration: 380. Lowest Energy: -96.2466.
[Info: 13:09:29.396] Iteration: 420. Lowest Energy: -96.2468.
[Info: 13:09:29.552] Iteration: 430. Lowest Energy: -96.2486.

[Info: 13:09:31.408] Iteration: 580. Lowest Energy: -96.249.

[Info: 13:09:31.720] Iteration: 610. Lowest Energy: -96.2492.
[Info: 13:09:32.188] Iteration: 660. Lowest Energy: -96.2498.
[Info: 13:09:32.376] Iteration: 680. Lowest Energy: -96.2498.
[Info: 13:09:32.578] Iteration: 700. Lowest Energy: -96.25.
[Info: 13:09:33.031] Docking run finished due to max iterations.
[Info: 13:09:33.031] Time = 10.984 s for 'Ligand kampferol: run 8 out of 10.'.
[Debug: 13:09:33.031] MolDock SE::getBestSolutions
[Debug: 13:09:33.031] performClustering:50
[Info: 13:09:33.046] Pose: 0
Name: kampferol Energy: -96.25 RMSD: 0
[Info: 13:09:33.046] Pose: 1
Name: kampferol Energy: -93.8167
RMSD: 0
[Info: 13:09:33.046] Pose: 2
Name: kampferol Energy: -90.2287
RMSD: 0
[Info: 13:09:33.046] Pose: 3
Name: kampferol Energy: -87.6528
RMSD: 0
[Info: 13:09:33.062] Pose: 4
Name: kampferol Energy: -84.0499
RMSD: 0
[Info: 13:09:33.093] Beginning run 9 out of 10.
[Info: 13:09:33.093] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:09:33.109] Deleting PoseGenerator
[Debug: 13:09:33.109] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:09:33.109] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:09:33.140] Reading 626 values.
[Info: 13:09:33.140] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:09:33.218] Reading 2378 values.
[Info: 13:09:33.218] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:09:33.296] Reading 1868 values.
[Info: 13:09:33.296] We are docking from the current active ligand: kampferol
[Debug: 13:09:33.296] Testing energy grid on input (rotated) ligand. Energy:1057
6.3
[Info: 13:09:33.296] Cavity information found in workspace.
[Info: 13:09:33.312] Shared cavity grid found. Reusing it.
[Info: 13:09:33.312] Started Measuring: Ligand kampferol: run 9 out of 10.
[Info: 13:09:33.405] Turning off construction of new poses. (iteration: 1)
[Info: 13:09:33.889] Iteration: 10. Lowest Energy: -81.456.
[Info: 13:09:34.279] Iteration: 30. Lowest Energy: -82.3098.
[Info: 13:09:34.497] Iteration: 40. Lowest Energy: -82.8107.
[Info: 13:09:34.918] Iteration: 60. Lowest Energy: -86.8947.
[Info: 13:09:35.262] Iteration: 80. Lowest Energy: -88.5975.
[Info: 13:09:35.480] Iteration: 90. Lowest Energy: -95.2403.
[Info: 13:09:35.652] Iteration: 100. Lowest Energy: -96.1235.
[Info: 13:09:35.854] Iteration: 110. Lowest Energy: -97.8079.
[Info: 13:09:36.198] Iteration: 130. Lowest Energy: -97.9174.
[Info: 13:09:36.541] Iteration: 150. Lowest Energy: -98.3122.
[Info: 13:09:36.712] Iteration: 160. Lowest Energy: -99.6371.
[Info: 13:09:37.040] Iteration: 180. Lowest Energy: -99.7044.
[Info: 13:09:37.229] Iteration: 190. Lowest Energy: -99.8225.
[Info: 13:09:37.401] Iteration: 200. Lowest Energy: -99.8927.
[Info: 13:09:37.557] Iteration: 210. Lowest Energy: -99.8986.
[Info: 13:09:37.916] Iteration: 230. Lowest Energy: -99.9065.
[Info: 13:09:38.072] Iteration: 240. Lowest Energy: -99.9623.
[Info: 13:09:38.368] Iteration: 260. Lowest Energy: -99.9902.
[Info: 13:09:38.508] Iteration: 270. Lowest Energy: -99.999.
[Info: 13:09:38.633] Iteration: 280. Lowest Energy: -100.001.
[Info: 13:09:38.930] Iteration: 300. Lowest Energy: -100.002.
[Info: 13:09:39.039] Iteration: 310. Lowest Energy: -100.003.
[Info: 13:09:39.242] Iteration: 330. Lowest Energy: -100.005.
[Info: 13:09:40.100] Iteration: 440. Lowest Energy: -100.005.
[Info: 13:09:40.568] Iteration: 510. Lowest Energy: -100.005.

[Info: 13:09:40.646] Iteration: 530. Lowest Energy: -100.005.

[Info: 13:09:40.911] Iteration: 580. Lowest Energy: -100.005.
[Info: 13:09:40.973] Iteration: 590. Lowest Energy: -100.005.
[Info: 13:09:41.082] Iteration: 610. Lowest Energy: -100.005.
[Info: 13:09:41.129] Iteration: 620. Lowest Energy: -100.006.
[Info: 13:09:41.379] Iteration: 700. Lowest Energy: -100.006.
[Info: 13:09:41.457] Iteration: 720. Lowest Energy: -100.006.
[Info: 13:09:41.504] Iteration: 730. Lowest Energy: -100.006.
[Info: 13:09:41.675] Docking run finished due to max iterations.
[Info: 13:09:41.675] Time = 8.363 s for 'Ligand kampferol: run 9 out of 10.'.
[Debug: 13:09:41.675] MolDock SE::getBestSolutions
[Debug: 13:09:41.691] performClustering:50
[Info: 13:09:41.691] Pose: 0
Name: kampferol Energy: -100.006
RMSD: 0
[Info: 13:09:41.691] Pose: 1
Name: kampferol Energy: -98.1889
RMSD: 0
[Info: 13:09:41.691] Pose: 2
Name: kampferol Energy: -89.617 RMSD: 0
[Info: 13:09:41.706] Pose: 3
Name: kampferol Energy: -82.8235
RMSD: 0
[Info: 13:09:41.738] Beginning run 10 out of 10.
[Info: 13:09:41.738] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:09:41.738] Deleting PoseGenerator
[Debug: 13:09:41.753] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:09:41.753] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:09:41.769] Reading 626 values.
[Info: 13:09:41.784] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:09:41.862] Reading 2378 values.
[Info: 13:09:41.862] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:09:41.940] Reading 1868 values.
[Info: 13:09:41.940] We are docking from the current active ligand: kampferol
[Debug: 13:09:41.940] Testing energy grid on input (rotated) ligand. Energy:1062
1
[Info: 13:09:41.940] Cavity information found in workspace.
[Info: 13:09:41.940] Shared cavity grid found. Reusing it.
[Info: 13:09:41.956] Started Measuring: Ligand kampferol: run 10 out of 10.
[Info: 13:09:42.050] Turning off construction of new poses. (iteration: 1)
[Info: 13:09:42.504] Iteration: 10. Lowest Energy: -85.7744.
[Info: 13:09:43.144] Iteration: 40. Lowest Energy: -88.3296.
[Info: 13:09:43.362] Iteration: 50. Lowest Energy: -89.3209.
[Info: 13:09:43.752] Iteration: 70. Lowest Energy: -94.9276.
[Info: 13:09:44.126] Iteration: 90. Lowest Energy: -95.3918.
[Info: 13:09:44.329] Iteration: 100. Lowest Energy: -95.4813.
[Info: 13:09:44.516] Iteration: 110. Lowest Energy: -95.4875.
[Info: 13:09:44.860] Iteration: 130. Lowest Energy: -95.492.
[Info: 13:09:45.031] Iteration: 140. Lowest Energy: -95.5109.
[Info: 13:09:45.359] Iteration: 160. Lowest Energy: -95.5204.
[Info: 13:09:45.530] Iteration: 170. Lowest Energy: -95.5247.
[Info: 13:09:46.108] Iteration: 210. Lowest Energy: -95.5273.
[Info: 13:09:46.638] Iteration: 250. Lowest Energy: -95.5284.
[Info: 13:09:46.794] Iteration: 260. Lowest Energy: -95.5286.
[Info: 13:09:46.934] Iteration: 270. Lowest Energy: -95.5293.
[Info: 13:09:47.309] Iteration: 300. Lowest Energy: -95.5301.
[Info: 13:09:47.434] Iteration: 310. Lowest Energy: -95.5304.
[Info: 13:09:47.683] Iteration: 330. Lowest Energy: -95.5311.
[Info: 13:09:48.151] Iteration: 370. Lowest Energy: -95.5316.
[Info: 13:09:48.260] Iteration: 380. Lowest Energy: -95.5335.
[Info: 13:09:48.572] Iteration: 410. Lowest Energy: -95.5339.
[Info: 13:09:49.961] Iteration: 600. Lowest Energy: -95.534.
[Info: 13:09:50.148] Iteration: 630. Lowest Energy: -95.534.

[Info: 13:09:50.288] Iteration: 660. Lowest Energy: -95.5341.

[Info: 13:09:50.741] Docking run finished due to max iterations.
[Info: 13:09:50.741] Time = 8.785 s for 'Ligand kampferol: run 10 out of 10.'.
[Debug: 13:09:50.741] MolDock SE::getBestSolutions
[Debug: 13:09:50.756] performClustering:50
[Info: 13:09:50.756] Pose: 0
Name: kampferol Energy: -95.5341
RMSD: 0
[Info: 13:09:50.756] Pose: 1
Name: kampferol Energy: -89.4655
RMSD: 0
[Info: 13:09:50.756] Pose: 2
Name: kampferol Energy: -86.8444
RMSD: 0
[Info: 13:09:50.772] Pose: 3
Name: kampferol Energy: -85.8825
RMSD: 0
[Info: 13:09:50.772] Pose: 4
Name: kampferol Energy: -78.9526
RMSD: 0
[Info: 13:09:50.788] All runs finished.
[Debug: 13:09:50.819] in cluster final poses: temporaryPoses size: 40
[Debug: 13:09:50.819] performClustering:40
[Info: 13:09:50.819] Saving poses in dir:D:/docking reports/sunder boss/
[Debug: 13:09:50.819] Created Evaluator
[Debug: 13:09:50.819] Created MolegroEvaluator
[Debug: 13:09:50.819] useGridPenalty [NOTICE OVERRIDEN]: false
[Debug: 13:09:50.819] solvation: 1
[Debug: 13:09:50.819] hbond90: true
[Debug: 13:09:50.819] Set ignoreWater to: false
[Debug: 13:09:50.819] cavity [NOTICE OVERRIDEN]: false
[Debug: 13:09:53.128] Deleted MolegroEvaluator.
[Debug: 13:09:53.128] Deleted Evaluator
[Debug: 13:09:53.128] Cleared Tabu Ligand list.List size: 0
[Info: 13:09:53.128] Saving pose: [00] kampferol.mol2
[Info: 13:09:53.128] Saving file: D:/docking reports/sunder boss/[00] kampferol.
mol2
[Info: 13:09:53.143] Saving pose: [01] kampferol.mol2
[Info: 13:09:53.143] Saving file: D:/docking reports/sunder boss/[01] kampferol.
mol2
[Info: 13:09:53.159] Saving pose: [02] kampferol.mol2
[Info: 13:09:53.175] Saving file: D:/docking reports/sunder boss/[02] kampferol.
mol2
[Info: 13:09:53.175] Saving pose: [03] kampferol.mol2
[Info: 13:09:53.190] Saving file: D:/docking reports/sunder boss/[03] kampferol.
mol2
[Info: 13:09:53.190] Saving pose: [04] kampferol.mol2
[Info: 13:09:53.206] Saving file: D:/docking reports/sunder boss/[04] kampferol.
mol2
[Debug: 13:09:53.221] Deleted MolegroGridEvaluator
[Debug: 13:09:53.221] Deleted Evaluator
[Debug: 13:09:53.221] Cleared Tabu Ligand list.List size: 0
[Debug: 13:09:53.221] Created Evaluator
[Debug: 13:09:53.221] Created Evaluator
[Debug: 13:09:53.221] cropdistance: 0
[Debug: 13:09:53.221] gridresolution: 0.3
[Debug: 13:09:53.221] calcLigandElectrostatics: false
[Debug: 13:09:53.221] useSp2Sp2Bond: false
[Debug: 13:09:53.221] Set internalHBond to: false
[Info: 13:09:53.221] Notice: MolegroGridEvaluator ignores hbond90 argument.
[Debug: 13:09:53.221] displaceWater: false
[Info: 13:09:53.221] Docking ligand: isorhamnetin
[Info: 13:09:53.253] Beginning run 1 out of 10.
[Info: 13:09:53.253] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:09:53.268] Deleting PoseGenerator
[Debug: 13:09:53.268] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:09:53.268] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:09:53.284] Reading 626 values.

[Info: 13:09:53.299] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc

/Data/sp2sp3a.csv
[Info: 13:09:53.377] Reading 2378 values.
[Info: 13:09:53.377] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:09:53.455] Reading 1868 values.
[Info: 13:09:53.455] We are docking from the current active ligand: isorhamnetin
[Info: 13:09:53.455] Reusing grid from EnergyGridManager.
[Debug: 13:09:53.471] Testing energy grid on input (rotated) ligand. Energy:1069
3.5
[Info: 13:09:53.471] Cavity information found in workspace.
[Info: 13:09:53.471] Shared cavity grid found. Reusing it.
[Info: 13:09:53.487] Started Measuring: Ligand isorhamnetin: run 1 out of 10.
[Info: 13:09:53.596] Turning off construction of new poses. (iteration: 2)
[Info: 13:09:55.078] Iteration: 10. Lowest Energy: -97.5208.
[Info: 13:09:55.327] Iteration: 20. Lowest Energy: -98.7976.
[Info: 13:09:55.608] Iteration: 30. Lowest Energy: -99.417.
[Info: 13:09:56.560] Iteration: 70. Lowest Energy: -99.7304.
[Info: 13:09:56.794] Iteration: 80. Lowest Energy: -99.8872.
[Info: 13:09:57.059] Iteration: 90. Lowest Energy: -100.252.
[Info: 13:09:58.588] Iteration: 160. Lowest Energy: -100.271.
[Info: 13:09:58.993] Iteration: 180. Lowest Energy: -100.446.
[Info: 13:09:59.352] Iteration: 200. Lowest Energy: -100.488.
[Info: 13:09:59.773] Iteration: 220. Lowest Energy: -100.55.
[Info: 13:10:00.179] Iteration: 240. Lowest Energy: -101.909.
[Info: 13:10:00.366] Iteration: 250. Lowest Energy: -101.949.
[Info: 13:10:00.741] Iteration: 270. Lowest Energy: -102.751.
[Info: 13:10:01.146] Iteration: 290. Lowest Energy: -103.09.
[Info: 13:10:01.677] Iteration: 320. Lowest Energy: -104.013.
[Info: 13:10:02.191] Iteration: 350. Lowest Energy: -104.589.
[Info: 13:10:02.394] Iteration: 360. Lowest Energy: -104.731.
[Info: 13:10:02.581] Iteration: 370. Lowest Energy: -104.799.
[Info: 13:10:02.753] Iteration: 380. Lowest Energy: -104.842.
[Info: 13:10:03.283] Iteration: 410. Lowest Energy: -104.849.
[Info: 13:10:03.471] Iteration: 420. Lowest Energy: -104.856.
[Info: 13:10:03.642] Iteration: 430. Lowest Energy: -104.863.
[Info: 13:10:03.814] Iteration: 440. Lowest Energy: -104.869.
[Info: 13:10:04.391] Iteration: 480. Lowest Energy: -104.87.
[Info: 13:10:04.563] Iteration: 490. Lowest Energy: -104.87.
[Info: 13:10:04.719] Iteration: 500. Lowest Energy: -104.873.
[Info: 13:10:04.984] Iteration: 520. Lowest Energy: -104.874.
[Info: 13:10:05.124] Iteration: 530. Lowest Energy: -104.874.
[Info: 13:10:05.701] Iteration: 580. Lowest Energy: -104.875.
[Info: 13:10:05.842] Iteration: 590. Lowest Energy: -104.876.
[Info: 13:10:05.967] Iteration: 600. Lowest Energy: -104.877.
[Info: 13:10:06.279] Iteration: 630. Lowest Energy: -104.878.
[Info: 13:10:06.403] Iteration: 640. Lowest Energy: -104.878.
[Info: 13:10:06.684] Iteration: 670. Lowest Energy: -104.878.
[Info: 13:10:07.105] Docking run finished due to max iterations.
[Info: 13:10:07.105] Time = 13.618 s for 'Ligand isorhamnetin: run 1 out of 10.'
.
[Debug: 13:10:07.105] MolDock SE::getBestSolutions
[Debug: 13:10:07.105] performClustering:50
[Info: 13:10:07.105] Found 1 automorphism(s) for isorhamnetin
[Info: 13:10:07.121] Pose: 0
Name: isorhamnetin
Energy: -104.878
RMSD: 0
[Info: 13:10:07.121] Pose: 1
Name: isorhamnetin
Energy: -98.4698
RMSD: 0
[Info: 13:10:07.121] Pose: 2
Name: isorhamnetin
Energy: -94.1049
RMSD: 0

[Info: 13:10:07.121] Pose: 3

Name: isorhamnetin
Energy: -85.7377
RMSD: 0
[Info: 13:10:07.168] Beginning run 2 out of 10.
[Info: 13:10:07.168] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:10:07.183] Deleting PoseGenerator
[Debug: 13:10:07.183] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:10:07.183] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:10:07.215] Reading 626 values.
[Info: 13:10:07.215] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:10:07.293] Reading 2378 values.
[Info: 13:10:07.293] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:10:07.355] Reading 1868 values.
[Info: 13:10:07.371] We are docking from the current active ligand: isorhamnetin
[Debug: 13:10:07.371] Testing energy grid on input (rotated) ligand. Energy:1071
5.7
[Info: 13:10:07.371] Cavity information found in workspace.
[Info: 13:10:07.371] Shared cavity grid found. Reusing it.
[Info: 13:10:07.386] Started Measuring: Ligand isorhamnetin: run 2 out of 10.
[Info: 13:10:07.480] Turning off construction of new poses. (iteration: 1)
[Info: 13:10:08.119] Iteration: 10. Lowest Energy: -94.5983.
[Info: 13:10:08.634] Iteration: 30. Lowest Energy: -94.6263.
[Info: 13:10:08.901] Iteration: 40. Lowest Energy: -94.6295.
[Info: 13:10:09.167] Iteration: 50. Lowest Energy: -106.749.
[Info: 13:10:09.884] Iteration: 80. Lowest Energy: -106.835.
[Info: 13:10:10.134] Iteration: 90. Lowest Energy: -108.595.
[Info: 13:10:10.617] Iteration: 110. Lowest Energy: -108.936.
[Info: 13:10:10.851] Iteration: 120. Lowest Energy: -109.115.
[Info: 13:10:11.335] Iteration: 140. Lowest Energy: -111.013.
[Info: 13:10:11.585] Iteration: 150. Lowest Energy: -111.599.
[Info: 13:10:12.021] Iteration: 170. Lowest Energy: -111.668.
[Info: 13:10:12.474] Iteration: 190. Lowest Energy: -111.67.
[Info: 13:10:12.677] Iteration: 200. Lowest Energy: -111.711.
[Info: 13:10:12.911] Iteration: 210. Lowest Energy: -111.753.
[Info: 13:10:13.847] Iteration: 260. Lowest Energy: -111.758.
[Info: 13:10:14.034] Iteration: 270. Lowest Energy: -111.764.
[Info: 13:10:14.736] Iteration: 310. Lowest Energy: -111.764.
[Info: 13:10:14.923] Iteration: 320. Lowest Energy: -111.771.
[Info: 13:10:15.516] Iteration: 370. Lowest Energy: -111.773.
[Info: 13:10:15.875] Iteration: 410. Lowest Energy: -111.773.
[Info: 13:10:16.265] Iteration: 460. Lowest Energy: -111.774.
[Info: 13:10:16.764] Iteration: 570. Lowest Energy: -111.774.
[Info: 13:10:16.857] Iteration: 590. Lowest Energy: -111.774.
[Info: 13:10:16.920] Iteration: 610. Lowest Energy: -111.774.
[Info: 13:10:17.013] Iteration: 680. Lowest Energy: -111.774.
[Info: 13:10:17.247] Docking run finished due to max iterations.
[Info: 13:10:17.247] Time = 9.861 s for 'Ligand isorhamnetin: run 2 out of 10.'.
[Debug: 13:10:17.263] MolDock SE::getBestSolutions
[Debug: 13:10:17.263] performClustering:50
[Info: 13:10:17.263] Pose: 0
Name: isorhamnetin
Energy: -111.774
RMSD: 0
[Info: 13:10:17.294] Beginning run 3 out of 10.
[Info: 13:10:17.294] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:10:17.294] Deleting PoseGenerator
[Debug: 13:10:17.310] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:10:17.310] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc

/Data/sp2sp2a.csv
[Info: 13:10:17.325] Reading 626 values.
[Info: 13:10:17.341] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:10:17.419] Reading 2378 values.
[Info: 13:10:17.419] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:10:17.481] Reading 1868 values.
[Info: 13:10:17.497] We are docking from the current active ligand: isorhamnetin
[Debug: 13:10:17.497] Testing energy grid on input (rotated) ligand. Energy:1071
9.1
[Info: 13:10:17.497] Cavity information found in workspace.
[Info: 13:10:17.497] Shared cavity grid found. Reusing it.
[Info: 13:10:17.513] Started Measuring: Ligand isorhamnetin: run 3 out of 10.
[Info: 13:10:17.637] Turning off construction of new poses. (iteration: 2)
[Info: 13:10:18.979] Iteration: 10. Lowest Energy: -108.793.
[Info: 13:10:19.260] Iteration: 20. Lowest Energy: -109.114.
[Info: 13:10:20.430] Iteration: 70. Lowest Energy: -109.14.
[Info: 13:10:21.584] Iteration: 130. Lowest Energy: -109.143.
[Info: 13:10:21.771] Iteration: 140. Lowest Energy: -109.145.
[Info: 13:10:22.115] Iteration: 160. Lowest Energy: -109.148.
[Info: 13:10:22.629] Iteration: 200. Lowest Energy: -109.149.
[Info: 13:10:22.770] Iteration: 210. Lowest Energy: -109.155.
[Info: 13:10:23.581] Iteration: 300. Lowest Energy: -109.155.
[Info: 13:10:23.784] Iteration: 330. Lowest Energy: -109.155.
[Info: 13:10:23.971] Iteration: 370. Lowest Energy: -109.155.
[Info: 13:10:24.345] Iteration: 460. Lowest Energy: -109.155.
[Info: 13:10:24.392] Iteration: 470. Lowest Energy: -109.155.
[Info: 13:10:24.501] Iteration: 520. Lowest Energy: -109.156.
[Info: 13:10:24.876] Docking run finished due to max iterations.
[Info: 13:10:24.891] Time = 7.378 s for 'Ligand isorhamnetin: run 3 out of 10.'.
[Debug: 13:10:24.907] MolDock SE::getBestSolutions
[Debug: 13:10:24.907] performClustering:50
[Info: 13:10:24.907] Pose: 0
Name: isorhamnetin
Energy: -109.156
RMSD: 0
[Info: 13:10:24.938] Beginning run 4 out of 10.
[Info: 13:10:24.938] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:10:24.938] Deleting PoseGenerator
[Debug: 13:10:24.954] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:10:24.954] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:10:24.969] Reading 626 values.
[Info: 13:10:24.985] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:10:25.063] Reading 2378 values.
[Info: 13:10:25.063] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:10:25.125] Reading 1868 values.
[Info: 13:10:25.125] We are docking from the current active ligand: isorhamnetin
[Debug: 13:10:25.141] Testing energy grid on input (rotated) ligand. Energy:1067
8.6
[Info: 13:10:25.141] Cavity information found in workspace.
[Info: 13:10:25.141] Shared cavity grid found. Reusing it.
[Info: 13:10:25.157] Started Measuring: Ligand isorhamnetin: run 4 out of 10.
[Info: 13:10:25.266] Turning off construction of new poses. (iteration: 1)
[Info: 13:10:25.625] Iteration: 10. Lowest Energy: -110.355.
[Info: 13:10:26.389] Iteration: 40. Lowest Energy: -111.267.
[Info: 13:10:27.294] Iteration: 80. Lowest Energy: -111.634.
[Info: 13:10:27.746] Iteration: 100. Lowest Energy: -111.737.

[Info: 13:10:29.041] Iteration: 170. Lowest Energy: -111.746.

[Info: 13:10:29.213] Iteration: 180. Lowest Energy: -111.753.
[Info: 13:10:29.774] Iteration: 220. Lowest Energy: -111.754.
[Info: 13:10:29.915] Iteration: 230. Lowest Energy: -111.756.
[Info: 13:10:30.133] Iteration: 250. Lowest Energy: -111.759.
[Info: 13:10:30.367] Iteration: 280. Lowest Energy: -111.759.
[Info: 13:10:30.507] Iteration: 300. Lowest Energy: -111.759.
[Info: 13:10:30.679] Iteration: 330. Lowest Energy: -111.76.
[Info: 13:10:30.741] Iteration: 340. Lowest Energy: -111.76.
[Info: 13:10:30.913] Iteration: 380. Lowest Energy: -111.76.
[Info: 13:10:31.443] Docking run finished due to max iterations.
[Info: 13:10:31.443] Time = 6.286 s for 'Ligand isorhamnetin: run 4 out of 10.'.
[Debug: 13:10:31.443] MolDock SE::getBestSolutions
[Debug: 13:10:31.443] performClustering:50
[Info: 13:10:31.459] Pose: 0
Name: isorhamnetin
Energy: -111.76 RMSD: 0
[Info: 13:10:31.490] Beginning run 5 out of 10.
[Info: 13:10:31.490] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:10:31.490] Deleting PoseGenerator
[Debug: 13:10:31.506] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:10:31.506] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:10:31.521] Reading 626 values.
[Info: 13:10:31.537] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:10:31.615] Reading 2378 values.
[Info: 13:10:31.631] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:10:31.709] Reading 1868 values.
[Info: 13:10:31.709] We are docking from the current active ligand: isorhamnetin
[Debug: 13:10:31.724] Testing energy grid on input (rotated) ligand. Energy:1069
2.8
[Info: 13:10:31.724] Cavity information found in workspace.
[Info: 13:10:31.724] Shared cavity grid found. Reusing it.
[Info: 13:10:31.740] Started Measuring: Ligand isorhamnetin: run 5 out of 10.
[Info: 13:10:31.880] Turning off construction of new poses. (iteration: 1)
[Info: 13:10:32.317] Iteration: 10. Lowest Energy: -88.592.
[Info: 13:10:32.598] Iteration: 20. Lowest Energy: -104.534.
[Info: 13:10:33.830] Iteration: 70. Lowest Energy: -105.083.
[Info: 13:10:34.080] Iteration: 80. Lowest Energy: -105.422.
[Info: 13:10:34.532] Iteration: 100. Lowest Energy: -105.636.
[Info: 13:10:34.735] Iteration: 110. Lowest Energy: -105.697.
[Info: 13:10:35.174] Iteration: 130. Lowest Energy: -105.717.
[Info: 13:10:35.954] Iteration: 170. Lowest Energy: -105.74.
[Info: 13:10:36.328] Iteration: 190. Lowest Energy: -105.741.
[Info: 13:10:36.531] Iteration: 200. Lowest Energy: -105.748.
[Info: 13:10:37.217] Iteration: 240. Lowest Energy: -105.755.
[Info: 13:10:37.654] Iteration: 270. Lowest Energy: -105.757.
[Info: 13:10:37.810] Iteration: 280. Lowest Energy: -105.763.
[Info: 13:10:37.982] Iteration: 290. Lowest Energy: -105.763.
[Info: 13:10:38.372] Iteration: 320. Lowest Energy: -105.764.
[Info: 13:10:38.528] Iteration: 330. Lowest Energy: -105.766.
[Info: 13:10:38.653] Iteration: 340. Lowest Energy: -105.767.
[Info: 13:10:38.918] Iteration: 360. Lowest Energy: -105.767.
[Info: 13:10:39.136] Iteration: 390. Lowest Energy: -105.767.
[Info: 13:10:39.401] Iteration: 430. Lowest Energy: -105.768.
[Info: 13:10:39.464] Iteration: 440. Lowest Energy: -105.768.
[Info: 13:10:39.557] Iteration: 460. Lowest Energy: -105.768.
[Info: 13:10:39.963] Docking run finished due to max iterations.
[Info: 13:10:39.963] Time = 8.223 s for 'Ligand isorhamnetin: run 5 out of 10.'.

[Debug: 13:10:39.963] MolDock SE::getBestSolutions

[Debug: 13:10:39.963] performClustering:50
[Info: 13:10:39.963] Pose: 0
Name: isorhamnetin
Energy: -105.768
RMSD: 0
[Info: 13:10:40.010] Beginning run 6 out of 10.
[Info: 13:10:40.010] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:10:40.010] Deleting PoseGenerator
[Debug: 13:10:40.010] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:10:40.010] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:10:40.041] Reading 626 values.
[Info: 13:10:40.041] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:10:40.119] Reading 2378 values.
[Info: 13:10:40.135] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:10:40.197] Reading 1868 values.
[Info: 13:10:40.197] We are docking from the current active ligand: isorhamnetin
[Debug: 13:10:40.213] Testing energy grid on input (rotated) ligand. Energy:1067
8.1
[Info: 13:10:40.213] Cavity information found in workspace.
[Info: 13:10:40.213] Shared cavity grid found. Reusing it.
[Info: 13:10:40.228] Started Measuring: Ligand isorhamnetin: run 6 out of 10.
[Info: 13:10:40.337] Turning off construction of new poses. (iteration: 1)
[Info: 13:10:40.651] Iteration: 10. Lowest Energy: -73.2263.
[Info: 13:10:40.932] Iteration: 20. Lowest Energy: -96.5592.
[Info: 13:10:41.182] Iteration: 30. Lowest Energy: -96.5922.
[Info: 13:10:41.681] Iteration: 50. Lowest Energy: -96.5986.
[Info: 13:10:42.149] Iteration: 70. Lowest Energy: -96.6095.
[Info: 13:10:42.367] Iteration: 80. Lowest Energy: -96.6447.
[Info: 13:10:43.647] Iteration: 160. Lowest Energy: -96.6471.
[Info: 13:10:43.818] Iteration: 170. Lowest Energy: -96.6492.
[Info: 13:10:43.943] Iteration: 180. Lowest Energy: -96.6536.
[Info: 13:10:44.037] Iteration: 190. Lowest Energy: -96.6587.
[Info: 13:10:44.239] Iteration: 210. Lowest Energy: -96.6595.
[Info: 13:10:44.473] Iteration: 230. Lowest Energy: -96.6608.
[Info: 13:10:44.739] Iteration: 260. Lowest Energy: -96.6629.
[Info: 13:10:44.926] Iteration: 290. Lowest Energy: -96.663.
[Info: 13:10:45.113] Iteration: 310. Lowest Energy: -96.6631.
[Info: 13:10:45.300] Iteration: 330. Lowest Energy: -96.6632.
[Info: 13:10:45.347] Iteration: 340. Lowest Energy: -96.6632.
[Info: 13:10:45.550] Iteration: 370. Lowest Energy: -96.6634.
[Info: 13:10:45.815] Iteration: 420. Lowest Energy: -96.6639.
[Info: 13:10:45.877] Iteration: 430. Lowest Energy: -96.6641.
[Info: 13:10:45.955] Iteration: 460. Lowest Energy: -96.6657.
[Info: 13:10:46.143] Iteration: 550. Lowest Energy: -96.6657.
[Info: 13:10:46.626] Docking run finished due to max iterations.
[Info: 13:10:46.626] Time = 6.398 s for 'Ligand isorhamnetin: run 6 out of 10.'.
[Debug: 13:10:46.626] MolDock SE::getBestSolutions
[Debug: 13:10:46.626] performClustering:50
[Info: 13:10:46.626] Pose: 0
Name: isorhamnetin
Energy: -96.6657
RMSD: 0
[Info: 13:10:46.657] Beginning run 7 out of 10.
[Info: 13:10:46.689] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:10:46.689] Deleting PoseGenerator
[Debug: 13:10:46.689] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:10:46.689] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv

[Info: 13:10:46.720] Reading 626 values.

[Info: 13:10:46.720] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:10:46.813] Reading 2378 values.
[Info: 13:10:46.813] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:10:46.876] Reading 1868 values.
[Info: 13:10:46.876] We are docking from the current active ligand: isorhamnetin
[Debug: 13:10:46.891] Testing energy grid on input (rotated) ligand. Energy:1064
7.2
[Info: 13:10:46.891] Cavity information found in workspace.
[Info: 13:10:46.891] Shared cavity grid found. Reusing it.
[Info: 13:10:46.907] Started Measuring: Ligand isorhamnetin: run 7 out of 10.
[Info: 13:10:47.032] Turning off construction of new poses. (iteration: 2)
[Info: 13:10:48.155] Iteration: 10. Lowest Energy: -98.959.
[Info: 13:10:48.873] Iteration: 40. Lowest Energy: -99.049.
[Info: 13:10:49.559] Iteration: 70. Lowest Energy: -99.2135.
[Info: 13:10:50.542] Iteration: 120. Lowest Energy: -99.2407.
[Info: 13:10:51.213] Iteration: 160. Lowest Energy: -99.254.
[Info: 13:10:51.821] Iteration: 200. Lowest Energy: -99.2728.
[Debug: 13:10:53.225] Evaluations #/s: 1203.62 [Accumulated: 72222] [Info: 13:10:53.350] Iteration: 310. Lowest Energy: -99.2737.
[Info: 13:10:53.506] Iteration: 320. Lowest Energy: -99.2751.
[Info: 13:10:54.036] Iteration: 360. Lowest Energy: -99.2778.
[Info: 13:10:54.504] Iteration: 390. Lowest Energy: -99.2893.
[Info: 13:10:55.144] Iteration: 440. Lowest Energy: -99.2914.
[Info: 13:10:57.016] Iteration: 580. Lowest Energy: -99.2947.
[Info: 13:10:57.172] Iteration: 590. Lowest Energy: -99.2949.
[Info: 13:10:57.593] Iteration: 620. Lowest Energy: -99.2959.
[Info: 13:10:57.749] Iteration: 630. Lowest Energy: -99.2969.
[Info: 13:10:59.075] Docking run finished due to max iterations.
[Info: 13:10:59.075] Time = 12.168 s for 'Ligand isorhamnetin: run 7 out of 10.'
.
[Debug: 13:10:59.075] MolDock SE::getBestSolutions
[Debug: 13:10:59.075] performClustering:50
[Info: 13:10:59.091] Pose: 0
Name: isorhamnetin
Energy: -99.2969
RMSD: 0
[Info: 13:10:59.091] Pose: 1
Name: isorhamnetin
Energy: -94.7227
RMSD: 0
[Info: 13:10:59.091] Pose: 2
Name: isorhamnetin
Energy: -94.186 RMSD: 0
[Info: 13:10:59.091] Pose: 3
Name: isorhamnetin
Energy: -93.0556
RMSD: 0
[Info: 13:10:59.106] Pose: 4
Name: isorhamnetin
Energy: -92.4542
RMSD: 0
[Info: 13:10:59.153] Beginning run 8 out of 10.
[Info: 13:10:59.153] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:10:59.153] Deleting PoseGenerator
[Debug: 13:10:59.153] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:10:59.153] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:10:59.184] Reading 626 values.
[Info: 13:10:59.184] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:10:59.278] Reading 2378 values.
[Info: 13:10:59.278] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:10:59.340] Reading 1868 values.
[Info: 13:10:59.340] We are docking from the current active ligand: isorhamnetin
[Debug: 13:10:59.356] Testing energy grid on input (rotated) ligand. Energy:1074

4.6
[Info: 13:10:59.356] Cavity information found in workspace.
[Info: 13:10:59.356] Shared cavity grid found. Reusing it.
[Info: 13:10:59.371] Started Measuring: Ligand isorhamnetin: run 8 out of 10.
[Info: 13:10:59.481] Turning off construction of new poses. (iteration: 2)
[Info: 13:11:00.916] Iteration: 10. Lowest Energy: -99.8956.
[Info: 13:11:01.602] Iteration: 40. Lowest Energy: -99.9248.
[Info: 13:11:02.413] Iteration: 80. Lowest Energy: -106.153.
[Info: 13:11:03.115] Iteration: 120. Lowest Energy: -106.571.
[Info: 13:11:04.739] Iteration: 220. Lowest Energy: -106.626.
[Info: 13:11:05.082] Iteration: 240. Lowest Energy: -106.628.
[Info: 13:11:05.238] Iteration: 250. Lowest Energy: -106.63.
[Info: 13:11:05.410] Iteration: 260. Lowest Energy: -106.631.
[Info: 13:11:05.690] Iteration: 280. Lowest Energy: -106.631.
[Info: 13:11:06.158] Iteration: 310. Lowest Energy: -106.66.
[Info: 13:11:06.330] Iteration: 320. Lowest Energy: -106.662.
[Info: 13:11:06.611] Iteration: 340. Lowest Energy: -106.664.
[Info: 13:11:06.938] Iteration: 360. Lowest Energy: -106.666.
[Info: 13:11:07.344] Iteration: 390. Lowest Energy: -106.666.
[Info: 13:11:07.500] Iteration: 400. Lowest Energy: -106.667.
[Info: 13:11:08.186] Iteration: 450. Lowest Energy: -106.688.
[Info: 13:11:09.980] Iteration: 570. Lowest Energy: -106.696.
[Info: 13:11:10.573] Iteration: 610. Lowest Energy: -106.703.
[Info: 13:11:11.119] Iteration: 650. Lowest Energy: -106.703.
[Info: 13:11:11.728] Iteration: 690. Lowest Energy: -106.711.
[Info: 13:11:12.071] Docking run finished due to max iterations.
[Info: 13:11:12.086] Time = 12.715 s for 'Ligand isorhamnetin: run 8 out of 10.'
.
[Debug: 13:11:12.086] MolDock SE::getBestSolutions
[Debug: 13:11:12.086] performClustering:50
[Info: 13:11:12.086] Pose: 0
Name: isorhamnetin
Energy: -106.711
RMSD: 0
[Info: 13:11:12.086] Pose: 1
Name: isorhamnetin
Energy: -99.9481
RMSD: 0
[Info: 13:11:12.102] Pose: 2
Name: isorhamnetin
Energy: -97.0438
RMSD: 0
[Info: 13:11:12.102] Pose: 3
Name: isorhamnetin
Energy: -93.8879
RMSD: 0
[Info: 13:11:12.133] Beginning run 9 out of 10.
[Info: 13:11:12.164] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:11:12.164] Deleting PoseGenerator
[Debug: 13:11:12.164] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:11:12.164] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:11:12.196] Reading 626 values.
[Info: 13:11:12.196] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:11:12.289] Reading 2378 values.
[Info: 13:11:12.289] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:11:12.354] Reading 1868 values.
[Info: 13:11:12.354] We are docking from the current active ligand: isorhamnetin
[Debug: 13:11:12.369] Testing energy grid on input (rotated) ligand. Energy:1066
5.2
[Info: 13:11:12.369] Cavity information found in workspace.
[Info: 13:11:12.369] Shared cavity grid found. Reusing it.
[Info: 13:11:12.385] Started Measuring: Ligand isorhamnetin: run 9 out of 10.
[Info: 13:11:12.494] Turning off construction of new poses. (iteration: 1)
[Info: 13:11:12.915] Iteration: 10. Lowest Energy: -95.5516.

[Info: 13:11:14.974] Iteration: 100. Lowest Energy: -98.1872.

[Info: 13:11:15.988] Iteration: 150. Lowest Energy: -98.2151.
[Info: 13:11:16.612] Iteration: 190. Lowest Energy: -98.5882.
[Info: 13:11:16.768] Iteration: 200. Lowest Energy: -98.6425.
[Info: 13:11:17.470] Iteration: 280. Lowest Energy: -98.6486.
[Info: 13:11:17.907] Iteration: 420. Lowest Energy: -98.6511.
[Info: 13:11:17.970] Iteration: 460. Lowest Energy: -98.652.
[Info: 13:11:18.141] Iteration: 570. Lowest Energy: -98.6533.
[Info: 13:11:18.516] Docking run finished due to max iterations.
[Info: 13:11:18.531] Time = 6.146 s for 'Ligand isorhamnetin: run 9 out of 10.'.
[Debug: 13:11:18.531] MolDock SE::getBestSolutions
[Debug: 13:11:18.531] performClustering:50
[Info: 13:11:18.531] Pose: 0
Name: isorhamnetin
Energy: -98.6533
RMSD: 0
[Info: 13:11:18.547] Pose: 1
Name: isorhamnetin
Energy: -95.1474
RMSD: 0
[Info: 13:11:18.578] Beginning run 10 out of 10.
[Info: 13:11:18.578] Source Ligand was randomized. This will destroy its origina
l orientation.
[Info: 13:11:18.578] Deleting PoseGenerator
[Debug: 13:11:18.594] PoseGenerator: Min, Quick, Max: 10,10,30
[Info: 13:11:18.594] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp2a.csv
[Info: 13:11:18.609] Reading 626 values.
[Info: 13:11:18.625] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp2sp3a.csv
[Info: 13:11:18.703] Reading 2378 values.
[Info: 13:11:18.703] Reading bias file: C:/Program Files/Molegro/MVD/bin/../Misc
/Data/sp3sp3a.csv
[Info: 13:11:18.765] Reading 1868 values.
[Info: 13:11:18.765] We are docking from the current active ligand: isorhamnetin
[Debug: 13:11:18.781] Testing energy grid on input (rotated) ligand. Energy:1078
4.9
[Info: 13:11:18.781] Cavity information found in workspace.
[Info: 13:11:18.781] Shared cavity grid found. Reusing it.
[Info: 13:11:18.796] Started Measuring: Ligand isorhamnetin: run 10 out of 10.
[Info: 13:11:18.906] Turning off construction of new poses. (iteration: 2)
[Info: 13:11:20.216] Iteration: 10. Lowest Energy: -102.348.
[Info: 13:11:20.497] Iteration: 20. Lowest Energy: -103.394.
[Info: 13:11:20.731] Iteration: 30. Lowest Energy: -103.633.
[Info: 13:11:21.214] Iteration: 50. Lowest Energy: -105.771.
[Info: 13:11:21.854] Iteration: 80. Lowest Energy: -109.552.
[Info: 13:11:22.322] Iteration: 100. Lowest Energy: -111.958.
[Info: 13:11:22.540] Iteration: 110. Lowest Energy: -116.663.
[Info: 13:11:23.164] Iteration: 140. Lowest Energy: -116.95.
[Info: 13:11:23.742] Iteration: 170. Lowest Energy: -117.133.
[Info: 13:11:23.960] Iteration: 180. Lowest Energy: -117.142.
[Info: 13:11:24.178] Iteration: 190. Lowest Energy: -117.295.
[Info: 13:11:24.756] Iteration: 220. Lowest Energy: -117.307.
[Info: 13:11:25.348] Iteration: 250. Lowest Energy: -117.335.
[Info: 13:11:25.863] Iteration: 280. Lowest Energy: -117.363.
[Info: 13:11:26.082] Iteration: 290. Lowest Energy: -117.389.
[Info: 13:11:26.659] Iteration: 320. Lowest Energy: -117.407.
[Info: 13:11:26.986] Iteration: 340. Lowest Energy: -117.407.
[Info: 13:11:27.127] Iteration: 350. Lowest Energy: -117.416.
[Info: 13:11:27.283] Iteration: 360. Lowest Energy: -117.416.
[Info: 13:11:27.642] Iteration: 400. Lowest Energy: -117.417.
[Info: 13:11:27.829] Iteration: 420. Lowest Energy: -117.417.
[Info: 13:11:28.047] Iteration: 450. Lowest Energy: -117.417.
[Info: 13:11:28.219] Iteration: 470. Lowest Energy: -117.417.

[Info: 13:11:28.375] Iteration: 510. Lowest Energy: -117.418.

[Info: 13:11:28.453] Iteration: 530. Lowest Energy: -117.418.
[Info: 13:11:28.734] Iteration: 620. Lowest Energy: -117.418.
[Info: 13:11:29.030] Docking run finished due to max iterations.
[Info: 13:11:29.046] Time = 10.25 s for 'Ligand isorhamnetin: run 10 out of 10.'
.
[Debug: 13:11:29.046] MolDock SE::getBestSolutions
[Debug: 13:11:29.046] performClustering:50
[Info: 13:11:29.046] Pose: 0
Name: isorhamnetin
Energy: -117.418
RMSD: 0
[Info: 13:11:29.046] Pose: 1
Name: isorhamnetin
Energy: -102.008
RMSD: 0
[Info: 13:11:29.061] Pose: 2
Name: isorhamnetin
Energy: -89.6125
RMSD: 0
[Info: 13:11:29.061] All runs finished.
[Debug: 13:11:29.092] in cluster final poses: temporaryPoses size: 23
[Debug: 13:11:29.092] performClustering:23
[Info: 13:11:29.092] Saving poses in dir:D:/docking reports/sunder boss/
[Debug: 13:11:29.108] Created Evaluator
[Debug: 13:11:29.108] Created MolegroEvaluator
[Debug: 13:11:29.108] useGridPenalty [NOTICE OVERRIDEN]: false
[Debug: 13:11:29.108] solvation: 1
[Debug: 13:11:29.108] hbond90: true
[Debug: 13:11:29.108] Set ignoreWater to: false
[Debug: 13:11:29.108] cavity [NOTICE OVERRIDEN]: false
[Debug: 13:11:31.448] Deleted MolegroEvaluator.
[Debug: 13:11:31.448] Deleted Evaluator
[Debug: 13:11:31.448] Cleared Tabu Ligand list.List size: 0
[Info: 13:11:31.448] Saving pose: [00] isorhamnetin.mol2
[Info: 13:11:31.448] Saving file: D:/docking reports/sunder boss/[00] isorhamnet
in.mol2
[Info: 13:11:31.573] Saving pose: [01] isorhamnetin.mol2
[Info: 13:11:31.573] Saving file: D:/docking reports/sunder boss/[01] isorhamnet
in.mol2
[Info: 13:11:31.604] Saving pose: [02] isorhamnetin.mol2
[Info: 13:11:31.604] Saving file: D:/docking reports/sunder boss/[02] isorhamnet
in.mol2
[Info: 13:11:31.620] Saving pose: [03] isorhamnetin.mol2
[Info: 13:11:31.620] Saving file: D:/docking reports/sunder boss/[03] isorhamnet
in.mol2
[Info: 13:11:31.635] Saving pose: [04] isorhamnetin.mol2
[Info: 13:11:31.635] Saving file: D:/docking reports/sunder boss/[04] isorhamnet
in.mol2
[Debug: 13:11:31.651] Deleted MolegroGridEvaluator
[Debug: 13:11:31.651] Deleted Evaluator
[Debug: 13:11:31.651] Cleared Tabu Ligand list.List size: 0
[Info: 13:11:31.651] Adding output file: D:/docking reports/sunder boss/DockingR
esults.mvdresults
[Info: 13:11:31.666] Deleting MolDock SE instance
[Info: 13:11:31.666] Deleting PoseGenerator
[Debug: 13:11:31.666] Deleted MolegroGridEvaluator
[Debug: 13:11:31.666] Deleted Evaluator
[Debug: 13:11:31.666] Cleared Tabu Ligand list.List size: 0
[Debug: 13:11:31.666] MEMUSAGE !MEM-DELTA: 200920 (WS: 100504 PF: 100416) for [D
OCK]
[Debug: 13:11:31.666] Executing line 12 of 13: NEW.
[Debug: 13:11:31.729] Destroyed MoleculeGrid @ 74447944
[Info: 13:11:31.729] Releasing memory for 1 grids
[Debug: 13:11:31.744] Unregistered energy-grid at 112909928
[Debug: 13:11:31.744] Destroyed MoleculeGrid @ 112909928

[Debug: 13:11:31.776] MEMUSAGE !MEM-DELTA: -209492 (WS: -104652 PF: -104840) for
[NEW]
[Info: 13:11:31.776] Script finished.
[Info: 13:11:31.776]
[Info: 13:11:31.776] Import the results file into MVD by:
[Info: 13:11:31.791] 1) selecting 'Import Docking Results (*.mvdresults)...' fro
m the file menu
[Info: 13:11:31.791] 2) or dragging and dropping the results file onto the MVD a
pplication
[Info: 13:11:31.791]
[Info: 13:11:31.807] (Hint: you can drag the icon below onto the main applicatio
n to inspect the results.)
[Info: 13:11:31.807]
[Info: 13:11:31.807] It is safe to close this window now
[Info: 13:31:13.225] User pressed stop...
[Info: 13:31:13.240] Trying to close script interface...