Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
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| 2 | Created by molecuilder on Fri Sep 5 19:26:52 2014, time step 0
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| 3 | O 10.438 10.438 14.562
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| 7 | H 10.1066 15.3977 14.7089
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| 8 | H 9.89343 14.6023 15.2911
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| 9 | O 10.438 14.562 10.438
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| 10 | H 10.3977 15.1066 9.70885
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| 11 | H 9.60228 14.8934 10.2911
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| 12 | O 10.438 10.438 10.438
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| 13 | H 10.3977 9.89343 9.70885
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| 14 | H 9.60228 10.1066 10.2911
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| 15 | O 10.5364 12.5 14.4636
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| 16 | H 9.64342 12.5 14.6434
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| 19 | H 10.2521 15.2521 12.1434
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| 20 | H 9.74786 14.7479 12.8566
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| 21 | O 10.5364 12.5 10.5364
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| 50 | H 11.9957 10 12.5
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| 51 | O 14.562 10.438 14.562
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| 52 | H 15.1066 10.3977 15.2911
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| 53 | H 14.8934 9.60228 14.7089
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| 54 | O 14.562 14.562 14.562
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| 55 | H 15.1066 14.6023 15.2911
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| 56 | H 14.8934 15.3977 14.7089
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| 57 | O 14.562 14.562 10.438
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| 58 | H 15.3977 14.8934 10.2911
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| 59 | H 14.6023 15.1066 9.70885
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| 60 | O 14.562 10.438 10.438
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| 61 | H 15.3977 10.1066 10.2911
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| 62 | H 14.6023 9.89343 9.70885
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| 63 | O 14.4636 12.5 14.4636
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| 64 | H 14.6434 12.5 15.3566
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| 65 | H 15.3566 12.5 14.6434
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| 66 | O 14.4636 14.4636 12.5
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| 67 | H 15.2521 14.7479 12.8566
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| 68 | H 14.7479 15.2521 12.1434
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| 69 | O 14.4636 12.5 10.5364
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| 70 | H 15.3566 12.5 10.3566
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| 71 | H 14.6434 12.5 9.64342
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| 72 | O 14.4636 10.5364 12.5
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| 73 | H 15.2521 10.2521 12.8566
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| 74 | H 14.7479 9.74786 12.1434
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| 75 | O 10.7586 12.5 12.5
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| 76 | H 10 12.5 11.9957
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| 77 | H 10 12.5 13.0043
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| 78 | O 14.2414 12.5 12.5
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| 79 | H 15 12.5 13.0043
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| 80 | H 15 12.5 11.9957
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