job.id 383 job.name {3D H2O cubic init velocity-NVT 0.2.fs, 500} job.description { } job.status finished job.submitted {2024-12-23 17:04:26} job.started {2024-12-23 17:04:27} job.finished {2024-12-23 18:07:55} job.queue 13 job.errormsg {} job.pid 0 job.userid 1 job.priority 5 job.jobserverid 2 data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 1 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user user} data.script {# # Basic script for running batch jobs # package require logger package require MD::Stage package require MD::TaskManager package require MD.Results package require memory package require MD::Workspace package require jobcontrol package require JobOptions package require base64 package require md5 proc task {args} {} namespace eval ::MD {} logger::setlevel notice set gLog [logger::init MD] ::logger::import -all -prefix "log_" -namespace ::MD MD # # Get the version of the Jobs database in use # set JobDBVersion [join [db "SELECT value FROM info WHERE item ='Version'"]] # If we want to start child jobs, we need a jobcontrol object, on the localhost Jobcontrol::JobcontrolProxy ::jobcontrol # # The workspace # set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND item = 'workspace'"] 0]] ::MD::Workspace ::workspace ::workspace fromString $tmp # # Any input files? # set lfiles "" if {[catch { set lfiles [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'input_file'"]] } err_msg]} { error "Failed while getting input files:\n $err_msg" } set linput_files "" foreach elem $lfiles { set fname [file join [pwd] [lindex $elem 0]] set stage_id [lindex $elem 1] set fdata [lindex $elem 2] # See if this is base64 encoded if {![catch {set decode64_data [::base64::decode $fdata]}]} { # Succesfully decoded from base64 set fdata $decode64_data unset decode64_data } if {[catch { set fd [open $fname "w"] fconfigure $fd -encoding binary -translation binary puts -nonewline $fd $fdata close $fd } err_msg]} { error "Failed to write Job input file $fname:\n $err_msg" } unset fdata lappend linput_files [list $stage_id $fname] } # # Get info about this job # if {$JobDBVersion < 3.0} { set jdata [join [db "SELECT name, queue, userid, priority, jobserverid FROM job WHERE id = $::job::id"]] set ::job::name [lindex $jdata 0] set ::job::queueid [lindex $jdata 1] set ::job::userid [lindex $jdata 2] set ::job::priority [lindex $jdata 3] set ::job::parent 0 } else { set jdata [join [db "SELECT name, queue, userid, priority, jobserverid, parent FROM job WHERE id = $::job::id"]] set ::job::name [lindex $jdata 0] set ::job::queueid [lindex $jdata 1] set ::job::userid [lindex $jdata 2] set ::job::priority [lindex $jdata 3] set ::job::parent [lindex $jdata 5] } set ::job::username "" set ::job::queue "" if {[string is integer -strict $::job::userid]} { # Get the username from the user id if {[catch {set ::job::username [join [db "SELECT name FROM user WHERE id = $::job::userid"]]}]} { set ::job::username [join [db "SELECT name FROM \[user\] WHERE id = $::job::userid"]] } } if {[string is integer -strict $::job::queueid]} { # Get the queue name from the queue id set ::job::queue [join [join [db "SELECT name FROM queue WHERE id = $::job::queueid"]]] } # # Get the nproc option in order to pass it along to subjobs if any # set ::job::nproc 1 set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND item = 'joboptions'"] 0]] foreach {opt_name opt_value} $tmp { if {$opt_name == "nproc"} { set ::job::nproc $opt_value } } # # Set up information about the job in the workspace # ::workspace eval namespace eval ::job [list set id $::job::id] ::workspace eval [list set ::job::parent $::job::parent] ::workspace eval [list set ::job::serverId [info hostname]] ::workspace eval [list set ::job::dir [pwd]] ::workspace eval [list set ::job::name [join $::job::name "_"]] ::workspace eval [list set ::job::queueid $::job::queueid] ::workspace eval [list set ::job::queue $::job::queue] ::workspace eval [list set ::job::userid $::job::userid] ::workspace eval [list set ::job::username $::job::username] ::workspace eval [list set ::job::priority $::job::priority] ::workspace eval [list set ::job::nproc $::job::nproc] # Prepare a list of command to execute from the calling job. ::workspace eval [::list set ::subjob_commands ""] # # And forcefield, if required # set ff_local [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'forcefield_local'"]] if {[::workspace eval {info exists __fffile}]} { package require MD::FF ::MD::FF ::FF ::FF configure -silent 1 catch { if {$ff_local != ""} { # Load a local forcefield set fname [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'forcefield_file'"]] if {[string range $fname 0 0] == "\{"} { set fname [join $fname] } set fdata [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'forcefield_content'"]] if {[string range $fdata 0 0] == "\{"} { set fdata [join $fdata] } # See if this is base64 encoded if {![catch {set decode64_data [::base64::decode $fdata]}]} { # Succesfully decoded from base64 set fdata $decode64_data unset decode64_data } set fd [open $fname "w"] puts -nonewline $fd $fdata close $fd ::FF readFF [file join [pwd] $fname] ::FF configure -forcefield $ff_local # Update the workspace for sub-jobs if any ::workspace eval [list set __fffile [::FF fffile]] ::workspace eval [list set __ff $ff_local] } else { # Setup a forcefield from Forcefield.kit set __fffile [::workspace eval {set __fffile}] ::FF readFF $__fffile set __ff [::workspace eval {set __ff}] ::FF configure -forcefield $__ff } set ::FF ::FF set fdata "" # On old JS the ff_file_content might not be available catch {set fdata [::FF ff_file_content]} if {$fdata != ""} { set ffmd5 [::md5::md5 -hex $fdata] unset fdata set cur_ff [::FF cget -forcefield] set cur_file [::FF fffile] puts "\nForcefield set to: $cur_ff\n File: $cur_file \t md5 sum: $ffmd5\n" } } } # # The stages, ignoring everything else like the flowchart # set ok 0 set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND LOWER(item) = 'flowchart'"] 0]] if {[string length $tmp] > 2} { foreach {item data} $tmp { switch $item { "StageHandler" { ::MD::Stage::Handler stageHandler -workspace ::workspace stageHandler fromString $data set ok 1 } } } } else { # No flowchart, but maybe a stagehandler... set data [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND LOWER(item) = 'stagehandler'"] 0]] if {[string length $data] > 2} { ::MD::Stage::Handler stageHandler -workspace ::workspace stageHandler fromString $data set ok 1 } } unset -nocomplain tmp if {!$ok} { error "Could not find the stage information!" } # # Other tools that we need # ::MD::TaskManager taskmanager if {[file exists Job.xml]} { file delete -force Job.xml } ::MD::Results::Handler Results -file Job.xml # # Finally, do the real work # set stage [stageHandler getInitialStage] $stage configure -workspace ::workspace -workingdirectory [pwd] $stage run 0 # # And save any unsaved results # Results save # # Write down the final workspace if this job was started by another # if {$::job::parent > 0} { set fd [open "final_workspace.txt" "w"] puts $fd [::workspace toString] close $fd } } data.StageHandler {Class ::MD::Stage::Handler Version 1.2 Stages { md-stage-variables-fb1b52da-642b-43a3-9149-577eef69da14 {} ::MD::Stage::Variables { Class ::MD::Stage::Variables Version 1.2 Id md-stage-variables-fb1b52da-642b-43a3-9149-577eef69da14 Options {-data {{tstep 0.2 fs} {T 300 K} {P 0 atm}} -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-stage-start-821d6264-fb61-4ffa-9150-70acce3d22f0 {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-821d6264-fb61-4ffa-9150-70acce3d22f0 Options {-description {This flowchart performs a LAMMPS molecular dynamics simulation with an NPT ensemble at 300 K and 0 atm for 100 ps to equilibrate the pressure (or density) of the active structure. Start with a large enough supercell of your material with a forcefield assigned. This flowchart assigns the simulations variables with the Variables stage, and the LAMMPS stage has four sub-stages: Initialize, Minimize, Initialize Velocities, and NPT. The variables are: tstep = 1 fs The timestep for the dynamics. We recommended 1-2 fs for organic, inorganic, and metallic forcefields, while that for reactive forcefields such as COMB3 and ReaxFF should be 0.2 fs. T = 300 K The temperature for the dynamics P = 0 atm The pressure for the dynamics } -summary {Simple molecular dynamics simulation} -stageid 1 -stdout stdout -master .dialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-lammps-stage-708d33d3-5936-461d-83f4-5a72e009cbb6 MD::LAMMPS::Batch ::MD::LAMMPS::Stage { Base { Class ::MD::LAMMPS::Stage Version 1.2 Id md-lammps-stage-708d33d3-5936-461d-83f4-5a72e009cbb6 Options {-results ::Results -ff ::fF0 -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,connectedFrom {md-stage-variables-fb1b52da-642b-43a3-9149-577eef69da14 out} in,anchor n} myOutput {out,text out out,connectedTo {} out,anchor s} } } Class ::MD::LAMMPS::Stage Version 1.0 StageHandler { Class ::MD::Stage::Handler Version 1.2 Stages { md-lammps-stage-9ab9b2d1-0f14-429f-8b90-1941d7f49e74 MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Initialize { Class ::MD::LAMMPS::Stage::Initialize Version 1.2 Id md-lammps-stage-9ab9b2d1-0f14-429f-8b90-1941d7f49e74 Options {-architecture GPU -useqeqsm 1 -useqeqreax 1 -nonbondcutoff 9.5 -tailcorrections 1 -kspace_line {} -qeqsmtol 1.0e-6 -qeqreaxtol 1.0e-6 -qeqcombfreq 1 -nonbondmethod PPPM -qeqcombtol 0.01 -nonbondprecision 0.00001 -qeqsmiter 100 -nonbondskin 2.0 -qeqcombwrite 0 -qeqsmfreq 1 -qeqreaxfreq 1 -periodicity {3-d periodic} -useqeqcomb 1 -ff ::fF0 -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,anchor n in,connectedFrom {md-stage-start-a6cb30d1-d389-41dd-bdf7-59b28e087c9e out}} myOutput {out,text out out,connectedTo {md-lammps-stage-5a30a76d-2f72-4982-8f8c-dbf1386e799c in} out,anchor s} } } md-lammps-stage-eda28383-e499-4ad8-bb6e-65b00ba2e11d MD::LAMMPS::Batch ::MD::LAMMPS::Stage::NVT { Class ::MD::LAMMPS::Stage::NVT Version 1.2 Id md-lammps-stage-eda28383-e499-4ad8-bb6e-65b00ba2e11d Options {-finaltemperature {$T} -trajectorysampling {0 frames} -timestep {$tstep} -langevin_damping {100.0 fs} -langevin_seed 53 -nose_hoover_drag 0.0 -nose_hoover_damping {100.0 fs} -time {100 ps} -temperaturecontrol Nose-Hoover -dpd_seed 1234567 -initialtemperature {$T} -sampling {10000 samples} -rescaling_interval 100 -berendsen_damping {100.0 fs} -rescaling_fraction 1.0 -nativetrajectory 0 -rescaling_window 20 -ff ::fF0 -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {} myOutput {} } } md-stage-start-a6cb30d1-d389-41dd-bdf7-59b28e087c9e {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-a6cb30d1-d389-41dd-bdf7-59b28e087c9e Options {-description {Replace this with a description of this flowchart!} -summary {A one-line summary of this flowchart!} -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-lammps-stage-ddd1ad88-f962-4d7b-b59c-bb2873f69c8d MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Velocities { Class ::MD::LAMMPS::Stage::Velocities Version 1.2 Id md-lammps-stage-ddd1ad88-f962-4d7b-b59c-bb2873f69c8d Options {-zerorotation 0 -autorandom 0 -randomseed 72489 -temperature {$T} -zerotranslation 1 -ff ::fF0 -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {} myOutput {} } } } Connections { md-stage-start-a6cb30d1-d389-41dd-bdf7-59b28e087c9e,md-lammps-stage-9ab9b2d1-0f14-429f-8b90-1941d7f49e74 1 md-lammps-stage-ddd1ad88-f962-4d7b-b59c-bb2873f69c8d,md-lammps-stage-eda28383-e499-4ad8-bb6e-65b00ba2e11d 1 md-lammps-stage-9ab9b2d1-0f14-429f-8b90-1941d7f49e74,md-lammps-stage-ddd1ad88-f962-4d7b-b59c-bb2873f69c8d 1 } ViewControl-canvas_flowchart { Class ::MDFC::CanvasFlowchart Version 1.2 Background #eff0f1 Steps { md-flowchart-rectangle-934074e4-20f2-4a8c-93c0-ec33239a77db ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-934074e4-20f2-4a8c-93c0-ec33239a77db Options {-height 120 -selected 0 -description {Initial velocities for $T No net translation Random seed: 72489} -fill LightBlue -x 110 -width 160 -y 234 -title velocities -stage md-lammps-stage-ddd1ad88-f962-4d7b-b59c-bb2873f69c8d} } md-flowchart-oval-e3acbc47-a071-4a24-8829-3c2076cd5cb5 ::MDFC::CanvasFlowchart::Oval { Class ::MDFC::CanvasFlowchart::Oval Version 1.2 Id md-flowchart-oval-e3acbc47-a071-4a24-8829-3c2076cd5cb5 Options {-height 120 -selected 0 -description {3-d periodic Using ReaxFF potential Run LAMMPS on GPU} -fill LightBlue -x 110 -width 160 -y 94 -title Initialize -stage md-lammps-stage-9ab9b2d1-0f14-429f-8b90-1941d7f49e74} } md-flowchart-rectangle-2de7e348-c10d-4b35-98ed-fef4da6bee28 ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-2de7e348-c10d-4b35-98ed-fef4da6bee28 Options {-height 120 -selected 0 -description {Temp: $T Time: 100 ps Step: $tstep Control: Nose-Hoover Sampling: 10000 samples Trajectory: 0 frames} -fill LightBlue -x 105 -width 160 -y 407 -title NVT -stage md-lammps-stage-eda28383-e499-4ad8-bb6e-65b00ba2e11d} } md-flowchart-circle1-17d8b764-4009-45c6-9a30-64c7566687da ::MDFC::CanvasFlowchart::Circle1 { Class ::MDFC::CanvasFlowchart::Circle1 Version 1.2 Id md-flowchart-circle1-17d8b764-4009-45c6-9a30-64c7566687da Options {-height 50 -selected 0 -description {} -fill LightBlue -x 110 -width 50 -y 14 -title Start -stage md-stage-start-a6cb30d1-d389-41dd-bdf7-59b28e087c9e} } } Connections { md-flowchart-rectangle-934074e4-20f2-4a8c-93c0-ec33239a77db,md-flowchart-rectangle-2de7e348-c10d-4b35-98ed-fef4da6bee28 130 md-flowchart-circle1-17d8b764-4009-45c6-9a30-64c7566687da,md-flowchart-oval-e3acbc47-a071-4a24-8829-3c2076cd5cb5 100 md-flowchart-oval-e3acbc47-a071-4a24-8829-3c2076cd5cb5,md-flowchart-rectangle-934074e4-20f2-4a8c-93c0-ec33239a77db 112 } } } } } Connections { md-stage-start-821d6264-fb61-4ffa-9150-70acce3d22f0,md-stage-variables-fb1b52da-642b-43a3-9149-577eef69da14 1 md-stage-variables-fb1b52da-642b-43a3-9149-577eef69da14,md-lammps-stage-708d33d3-5936-461d-83f4-5a72e009cbb6 1 } ViewControl-canvas_flowchart { Class ::MDFC::CanvasFlowchart Version 1.2 Background #eff0f1 Steps { md-flowchart-circle1-a1b62076-32ae-4559-9d24-7354eb6fbd1d ::MDFC::CanvasFlowchart::Circle1 { Class ::MDFC::CanvasFlowchart::Circle1 Version 1.2 Id md-flowchart-circle1-a1b62076-32ae-4559-9d24-7354eb6fbd1d Options {-height 50 -selected 0 -description {} -fill #e6eb7a -x 110 -width 50 -y 14 -title Start -stage md-stage-start-821d6264-fb61-4ffa-9150-70acce3d22f0} } md-flowchart-oval-8c8e6d0d-17a3-4836-a9f0-c20fa9d85e91 ::MDFC::CanvasFlowchart::Oval { Class ::MDFC::CanvasFlowchart::Oval Version 1.2 Id md-flowchart-oval-8c8e6d0d-17a3-4836-a9f0-c20fa9d85e91 Options {-height 120 -selected 0 -description {tstep = 0.2 fs T = 300 K P = 0 atm} -fill #e6eb7a -x 110 -width 160 -y 94 -title Variables -stage md-stage-variables-fb1b52da-642b-43a3-9149-577eef69da14} } md-flowchart-rectangle-1baf00fc-99ae-4339-ac2f-ff9fc882b50d ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-1baf00fc-99ae-4339-ac2f-ff9fc882b50d Options {-height 120 -selected 0 -description {} -fill #e6eb7a -x 110 -width 160 -y 244 -title LAMMPS -stage md-lammps-stage-708d33d3-5936-461d-83f4-5a72e009cbb6} } } Connections { md-flowchart-oval-8c8e6d0d-17a3-4836-a9f0-c20fa9d85e91,md-flowchart-rectangle-1baf00fc-99ae-4339-ac2f-ff9fc882b50d 60 md-flowchart-circle1-a1b62076-32ae-4559-9d24-7354eb6fbd1d,md-flowchart-oval-8c8e6d0d-17a3-4836-a9f0-c20fa9d85e91 54 } } } data.workspace {Class ::MD::Workspace Version 1.0 Packages { MD::Db::MaterialsDesign 1.0 MD::Db::ICSD 1.0 MD::Db::COD 1.0 jobcontrol 3.0 Thread 2.8.7 MD::FF 1.0.1 MD::Db 1.1 MD::Db::Pearson 1.0 database 1.0 MD::Db::MetaDb 1.1 MD::Db::NCD 1.0 MD::Db::Pauling 1.0 Utility 1.0 } Variables { scalar ::__ff ReaxFF_CHONFClSi scalar ::__fffile Forcefields.kit::ReaxFF/CHONFClSi.frc scalar ::MedeADb C:/MD/Databases/MedeA.db array ::Units {scalar energy eV} object ::system {::System {@Title H2 O (COD #2107164)_4x4x4 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} FFAtomType string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 Spin double 0.0 WyckoffPosition int -1 @end @data 1 {} H {0.418262400046 0.4057206 0.351763430274} H1 1 0.0 -1 1 {} H {0.384612400046 0.3960294 0.373619430274} H2 2 0.0 -1 1 {} H {0.385016200046 0.4393706 0.339469430274} H3 3 0.0 -1 1 {} H {0.351366200046 0.4296794 0.385913430274} H4 4 0.0 -1 1 {} H {0.396793700046 0.3842519 0.356544430274} H5 5 0.0 -1 1 {} H {0.363143700046 0.4174981 0.368838430274} H6 6 0.0 -1 1 {} H {0.406484900046 0.4179019 0.402988430274} H7 7 0.0 -1 1 {} H {0.372834900046 0.4511481 0.390694430274} H8 8 0.0 -1 1 {} H {0.371085100046 0.4078742 0.343567430274} H9 9 0.0 -1 1 {} H {0.404735100046 0.3938758 0.381815430274} H10 10 0.0 -1 1 {} H {0.364893500046 0.4415242 0.347665430274} H11 11 0.0 -1 1 {} H {0.398543500046 0.4275258 0.377717430274} H12 12 0.0 -1 1 {} H {0.394640100046 0.4314292 0.364740430274} H13 13 0.0 -1 1 {} H {0.360990100046 0.4376208 0.360642430274} H14 14 0.0 -1 1 {} H {0.408638500046 0.3977792 0.394792430274} H15 15 0.0 -1 1 {} H {0.374988500046 0.4039708 0.398890430274} H16 16 0.0 -1 8 {} O {0.377626660046 0.41051236 0.337078930274} O1 17 0.0 -1 8 {} O {0.411276660046 0.39123764 0.388303930274} O2 18 0.0 -1 8 {} O {0.358351940046 0.44416236 0.354153930274} O3 19 0.0 -1 8 {} O {0.392001940046 0.42488764 0.371228930274} O4 20 0.0 -1 1 {} H {0.358365400046 0.3949526 0.356749330274} H17 21 0.0 -1 1 {} H {0.392015400046 0.4067974 0.368633530274} H18 22 0.0 -1 1 {} H {0.377613200046 0.4286026 0.402783530274} H19 23 0.0 -1 1 {} H {0.411263200046 0.4404474 0.390899330274} H20 24 0.0 -1 1 {} H {0.407561700046 0.4441489 0.351558530274} H21 25 0.0 -1 1 {} H {0.373911700046 0.4249011 0.373824330274} H22 26 0.0 -1 1 {} H {0.395716900046 0.4104989 0.339674330274} H23 27 0.0 -1 1 {} H {0.362066900046 0.3912511 0.385708530274} H24 28 0.0 -1 8 {} O {0.358540380046 0.40434768 0.356701520274} O5 29 0.0 -1 8 {} O {0.392190380046 0.39740232 0.368681340274} O6 30 0.0 -1 8 {} O {0.377438220046 0.43799768 0.402831340274} O7 31 0.0 -1 8 {} O {0.411088220046 0.43105232 0.390851520274} O8 32 0.0 -1 8 {} O {0.398166620046 0.44397392 0.351606340274} O9 33 0.0 -1 8 {} O {0.364516620046 0.42507608 0.373776520274} O10 34 0.0 -1 8 {} O {0.405111980046 0.41032392 0.339626520274} O11 35 0.0 -1 8 {} O {0.371461980046 0.39142608 0.385756340274} O12 36 0.0 -1 1 {} H {0.418262400046 0.4057206 0.420063430274} H25 37 0.0 -1 1 {} H {0.384612400046 0.3960294 0.441919430274} H26 38 0.0 -1 1 {} H {0.385016200046 0.4393706 0.407769430274} H27 39 0.0 -1 1 {} H {0.351366200046 0.4296794 0.454213430274} H28 40 0.0 -1 1 {} H {0.396793700046 0.3842519 0.424844430274} H29 41 0.0 -1 1 {} H {0.363143700046 0.4174981 0.437138430274} H30 42 0.0 -1 1 {} H {0.406484900046 0.4179019 0.471288430274} H31 43 0.0 -1 1 {} H {0.372834900046 0.4511481 0.458994430274} H32 44 0.0 -1 1 {} H {0.371085100046 0.4078742 0.411867430274} H33 45 0.0 -1 1 {} H {0.404735100046 0.3938758 0.450115430274} H34 46 0.0 -1 1 {} H {0.364893500046 0.4415242 0.415965430274} H35 47 0.0 -1 1 {} H {0.398543500046 0.4275258 0.446017430274} H36 48 0.0 -1 1 {} H {0.394640100046 0.4314292 0.433040430274} H37 49 0.0 -1 1 {} H {0.360990100046 0.4376208 0.428942430274} H38 50 0.0 -1 1 {} H {0.408638500046 0.3977792 0.463092430274} H39 51 0.0 -1 1 {} H {0.374988500046 0.4039708 0.467190430274} H40 52 0.0 -1 8 {} O {0.377626660046 0.41051236 0.405378930274} O13 53 0.0 -1 8 {} O {0.411276660046 0.39123764 0.456603930274} 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0.4376208 0.565542430274} H470 698 0.0 -1 1 {} H {0.475938500046 0.3977792 0.599692430274} H471 699 0.0 -1 1 {} H {0.442288500046 0.4039708 0.603790430274} H472 700 0.0 -1 8 {} O {0.444926660046 0.41051236 0.541978930274} O229 701 0.0 -1 8 {} O {0.478576660046 0.39123764 0.593203930274} O230 702 0.0 -1 8 {} O {0.425651940046 0.44416236 0.559053930274} O231 703 0.0 -1 8 {} O {0.459301940046 0.42488764 0.576128930274} O232 704 0.0 -1 1 {} H {0.425665400046 0.3949526 0.561649330274} H473 705 0.0 -1 1 {} H {0.459315400046 0.4067974 0.573533530274} H474 706 0.0 -1 1 {} H {0.444913200046 0.4286026 0.607683530274} H475 707 0.0 -1 1 {} H {0.478563200046 0.4404474 0.595799330274} H476 708 0.0 -1 1 {} H {0.474861700046 0.4441489 0.556458530274} H477 709 0.0 -1 1 {} H {0.441211700046 0.4249011 0.578724330274} H478 710 0.0 -1 1 {} H {0.463016900046 0.4104989 0.544574330274} H479 711 0.0 -1 1 {} H {0.429366900046 0.3912511 0.590608530274} H480 712 0.0 -1 8 {} O {0.425840380046 0.40434768 0.561601520274} O233 713 0.0 -1 8 {} O {0.459490380046 0.39740232 0.573581340274} O234 714 0.0 -1 8 {} O {0.444738220046 0.43799768 0.607731340274} O235 715 0.0 -1 8 {} O {0.478388220046 0.43105232 0.595751520274} O236 716 0.0 -1 8 {} O {0.465466620046 0.44397392 0.556506340274} O237 717 0.0 -1 8 {} O {0.431816620046 0.42507608 0.578676520274} O238 718 0.0 -1 8 {} O {0.472411980046 0.41032392 0.544526520274} O239 719 0.0 -1 8 {} O {0.438761980046 0.39142608 0.590656340274} O240 720 0.0 -1 1 {} H {0.485562400046 0.4730206 0.351763430274} H481 721 0.0 -1 1 {} H {0.451912400046 0.4633294 0.373619430274} H482 722 0.0 -1 1 {} H {0.452316200046 0.5066706 0.339469430274} H483 723 0.0 -1 1 {} H {0.418666200046 0.4969794 0.385913430274} H484 724 0.0 -1 1 {} H {0.464093700046 0.4515519 0.356544430274} H485 725 0.0 -1 1 {} H {0.430443700046 0.4847981 0.368838430274} H486 726 0.0 -1 1 {} H {0.473784900046 0.4852019 0.402988430274} H487 727 0.0 -1 1 {} H {0.440134900046 0.5184481 0.390694430274} H488 728 0.0 -1 1 {} H {0.438385100046 0.4751742 0.343567430274} H489 729 0.0 -1 1 {} H {0.472035100046 0.4611758 0.381815430274} H490 730 0.0 -1 1 {} H {0.432193500046 0.5088242 0.347665430274} H491 731 0.0 -1 1 {} H {0.465843500046 0.4948258 0.377717430274} H492 732 0.0 -1 1 {} H {0.461940100046 0.4987292 0.364740430274} H493 733 0.0 -1 1 {} H {0.428290100046 0.5049208 0.360642430274} H494 734 0.0 -1 1 {} H {0.475938500046 0.4650792 0.394792430274} H495 735 0.0 -1 1 {} H {0.442288500046 0.4712708 0.398890430274} H496 736 0.0 -1 8 {} O {0.444926660046 0.47781236 0.337078930274} O241 737 0.0 -1 8 {} O {0.478576660046 0.45853764 0.388303930274} O242 738 0.0 -1 8 {} O {0.425651940046 0.51146236 0.354153930274} O243 739 0.0 -1 8 {} O {0.459301940046 0.49218764 0.371228930274} O244 740 0.0 -1 1 {} H {0.425665400046 0.4622526 0.356749330274} H497 741 0.0 -1 1 {} H {0.459315400046 0.4740974 0.368633530274} H498 742 0.0 -1 1 {} H {0.444913200046 0.4959026 0.402783530274} H499 743 0.0 -1 1 {} H {0.478563200046 0.5077474 0.390899330274} H500 744 0.0 -1 1 {} H {0.474861700046 0.5114489 0.351558530274} H501 745 0.0 -1 1 {} H {0.441211700046 0.4922011 0.373824330274} H502 746 0.0 -1 1 {} H {0.463016900046 0.4777989 0.339674330274} H503 747 0.0 -1 1 {} H {0.429366900046 0.4585511 0.385708530274} H504 748 0.0 -1 8 {} O {0.425840380046 0.47164768 0.356701520274} O245 749 0.0 -1 8 {} O {0.459490380046 0.46470232 0.368681340274} O246 750 0.0 -1 8 {} O {0.444738220046 0.50529768 0.402831340274} O247 751 0.0 -1 8 {} O {0.478388220046 0.49835232 0.390851520274} O248 752 0.0 -1 8 {} O {0.465466620046 0.51127392 0.351606340274} O249 753 0.0 -1 8 {} O {0.431816620046 0.49237608 0.373776520274} O250 754 0.0 -1 8 {} O {0.472411980046 0.47762392 0.339626520274} O251 755 0.0 -1 8 {} O {0.438761980046 0.45872608 0.385756340274} O252 756 0.0 -1 1 {} H {0.485562400046 0.4730206 0.420063430274} H505 757 0.0 -1 1 {} H {0.451912400046 0.4633294 0.441919430274} H506 758 0.0 -1 1 {} H {0.452316200046 0.5066706 0.407769430274} H507 759 0.0 -1 1 {} H {0.418666200046 0.4969794 0.454213430274} H508 760 0.0 -1 1 {} H {0.464093700046 0.4515519 0.424844430274} H509 761 0.0 -1 1 {} H {0.430443700046 0.4847981 0.437138430274} H510 762 0.0 -1 1 {} H {0.473784900046 0.4852019 0.471288430274} H511 763 0.0 -1 1 {} H {0.440134900046 0.5184481 0.458994430274} H512 764 0.0 -1 1 {} H {0.438385100046 0.4751742 0.411867430274} H513 765 0.0 -1 1 {} H {0.472035100046 0.4611758 0.450115430274} H514 766 0.0 -1 1 {} H {0.432193500046 0.5088242 0.415965430274} H515 767 0.0 -1 1 {} H {0.465843500046 0.4948258 0.446017430274} H516 768 0.0 -1 1 {} H {0.461940100046 0.4987292 0.433040430274} H517 769 0.0 -1 1 {} H {0.428290100046 0.5049208 0.428942430274} H518 770 0.0 -1 1 {} H {0.475938500046 0.4650792 0.463092430274} H519 771 0.0 -1 1 {} H {0.442288500046 0.4712708 0.467190430274} H520 772 0.0 -1 8 {} O {0.444926660046 0.47781236 0.405378930274} O253 773 0.0 -1 8 {} O {0.478576660046 0.45853764 0.456603930274} O254 774 0.0 -1 8 {} O {0.425651940046 0.51146236 0.422453930274} O255 775 0.0 -1 8 {} O {0.459301940046 0.49218764 0.439528930274} O256 776 0.0 -1 1 {} H {0.425665400046 0.4622526 0.425049330274} H521 777 0.0 -1 1 {} H {0.459315400046 0.4740974 0.436933530274} H522 778 0.0 -1 1 {} H {0.444913200046 0.4959026 0.471083530274} H523 779 0.0 -1 1 {} H {0.478563200046 0.5077474 0.459199330274} H524 780 0.0 -1 1 {} H {0.474861700046 0.5114489 0.419858530274} H525 781 0.0 -1 1 {} H {0.441211700046 0.4922011 0.442124330274} H526 782 0.0 -1 1 {} H {0.463016900046 0.4777989 0.407974330274} H527 783 0.0 -1 1 {} H {0.429366900046 0.4585511 0.454008530274} H528 784 0.0 -1 8 {} O {0.425840380046 0.47164768 0.425001520274} O257 785 0.0 -1 8 {} O {0.459490380046 0.46470232 0.436981340274} O258 786 0.0 -1 8 {} O {0.444738220046 0.50529768 0.471131340274} O259 787 0.0 -1 8 {} O {0.478388220046 0.49835232 0.459151520274} O260 788 0.0 -1 8 {} O {0.465466620046 0.51127392 0.419906340274} O261 789 0.0 -1 8 {} O {0.431816620046 0.49237608 0.442076520274} O262 790 0.0 -1 8 {} O {0.472411980046 0.47762392 0.407926520274} O263 791 0.0 -1 8 {} O {0.438761980046 0.45872608 0.454056340274} O264 792 0.0 -1 1 {} H {0.485562400046 0.4730206 0.488363430274} H529 793 0.0 -1 1 {} H {0.451912400046 0.4633294 0.510219430274} H530 794 0.0 -1 1 {} H {0.452316200046 0.5066706 0.476069430274} H531 795 0.0 -1 1 {} H {0.418666200046 0.4969794 0.522513430274} H532 796 0.0 -1 1 {} H {0.464093700046 0.4515519 0.493144430274} H533 797 0.0 -1 1 {} H {0.430443700046 0.4847981 0.505438430274} H534 798 0.0 -1 1 {} H {0.473784900046 0.4852019 0.539588430274} H535 799 0.0 -1 1 {} H {0.440134900046 0.5184481 0.527294430274} H536 800 0.0 -1 1 {} H {0.438385100046 0.4751742 0.480167430274} H537 801 0.0 -1 1 {} H {0.472035100046 0.4611758 0.518415430274} H538 802 0.0 -1 1 {} H {0.432193500046 0.5088242 0.484265430274} H539 803 0.0 -1 1 {} H {0.465843500046 0.4948258 0.514317430274} H540 804 0.0 -1 1 {} H {0.461940100046 0.4987292 0.501340430274} H541 805 0.0 -1 1 {} H {0.428290100046 0.5049208 0.497242430274} H542 806 0.0 -1 1 {} H {0.475938500046 0.4650792 0.531392430274} H543 807 0.0 -1 1 {} H {0.442288500046 0.4712708 0.535490430274} H544 808 0.0 -1 8 {} O {0.444926660046 0.47781236 0.473678930274} O265 809 0.0 -1 8 {} O {0.478576660046 0.45853764 0.524903930274} O266 810 0.0 -1 8 {} O {0.425651940046 0.51146236 0.490753930274} O267 811 0.0 -1 8 {} O {0.459301940046 0.49218764 0.507828930274} O268 812 0.0 -1 1 {} H {0.425665400046 0.4622526 0.493349330274} H545 813 0.0 -1 1 {} H {0.459315400046 0.4740974 0.505233530274} H546 814 0.0 -1 1 {} H {0.444913200046 0.4959026 0.539383530274} H547 815 0.0 -1 1 {} H {0.478563200046 0.5077474 0.527499330274} H548 816 0.0 -1 1 {} H {0.474861700046 0.5114489 0.488158530274} H549 817 0.0 -1 1 {} H {0.441211700046 0.4922011 0.510424330274} H550 818 0.0 -1 1 {} H {0.463016900046 0.4777989 0.476274330274} H551 819 0.0 -1 1 {} H {0.429366900046 0.4585511 0.522308530274} H552 820 0.0 -1 8 {} O {0.425840380046 0.47164768 0.493301520274} O269 821 0.0 -1 8 {} O {0.459490380046 0.46470232 0.505281340274} O270 822 0.0 -1 8 {} O {0.444738220046 0.50529768 0.539431340274} O271 823 0.0 -1 8 {} O {0.478388220046 0.49835232 0.527451520274} O272 824 0.0 -1 8 {} O {0.465466620046 0.51127392 0.488206340274} O273 825 0.0 -1 8 {} O {0.431816620046 0.49237608 0.510376520274} O274 826 0.0 -1 8 {} O {0.472411980046 0.47762392 0.476226520274} O275 827 0.0 -1 8 {} O {0.438761980046 0.45872608 0.522356340274} O276 828 0.0 -1 1 {} H {0.485562400046 0.4730206 0.556663430274} H553 829 0.0 -1 1 {} H {0.451912400046 0.4633294 0.578519430274} H554 830 0.0 -1 1 {} H {0.452316200046 0.5066706 0.544369430274} H555 831 0.0 -1 1 {} H {0.418666200046 0.4969794 0.590813430274} H556 832 0.0 -1 1 {} H {0.464093700046 0.4515519 0.561444430274} H557 833 0.0 -1 1 {} H {0.430443700046 0.4847981 0.573738430274} H558 834 0.0 -1 1 {} H {0.473784900046 0.4852019 0.607888430274} H559 835 0.0 -1 1 {} H {0.440134900046 0.5184481 0.595594430274} H560 836 0.0 -1 1 {} H {0.438385100046 0.4751742 0.548467430274} H561 837 0.0 -1 1 {} H {0.472035100046 0.4611758 0.586715430274} H562 838 0.0 -1 1 {} H {0.432193500046 0.5088242 0.552565430274} H563 839 0.0 -1 1 {} H {0.465843500046 0.4948258 0.582617430274} H564 840 0.0 -1 1 {} H {0.461940100046 0.4987292 0.569640430274} H565 841 0.0 -1 1 {} H {0.428290100046 0.5049208 0.565542430274} H566 842 0.0 -1 1 {} H {0.475938500046 0.4650792 0.599692430274} H567 843 0.0 -1 1 {} H {0.442288500046 0.4712708 0.603790430274} H568 844 0.0 -1 8 {} O {0.444926660046 0.47781236 0.541978930274} O277 845 0.0 -1 8 {} O {0.478576660046 0.45853764 0.593203930274} O278 846 0.0 -1 8 {} O {0.425651940046 0.51146236 0.559053930274} O279 847 0.0 -1 8 {} O {0.459301940046 0.49218764 0.576128930274} O280 848 0.0 -1 1 {} H {0.425665400046 0.4622526 0.561649330274} H569 849 0.0 -1 1 {} H {0.459315400046 0.4740974 0.573533530274} H570 850 0.0 -1 1 {} H {0.444913200046 0.4959026 0.607683530274} H571 851 0.0 -1 1 {} H {0.478563200046 0.5077474 0.595799330274} H572 852 0.0 -1 1 {} H {0.474861700046 0.5114489 0.556458530274} H573 853 0.0 -1 1 {} H {0.441211700046 0.4922011 0.578724330274} H574 854 0.0 -1 1 {} H {0.463016900046 0.4777989 0.544574330274} H575 855 0.0 -1 1 {} H {0.429366900046 0.4585511 0.590608530274} H576 856 0.0 -1 8 {} O {0.425840380046 0.47164768 0.561601520274} O281 857 0.0 -1 8 {} O {0.459490380046 0.46470232 0.573581340274} O282 858 0.0 -1 8 {} O {0.444738220046 0.50529768 0.607731340274} O283 859 0.0 -1 8 {} O {0.478388220046 0.49835232 0.595751520274} O284 860 0.0 -1 8 {} O {0.465466620046 0.51127392 0.556506340274} O285 861 0.0 -1 8 {} O {0.431816620046 0.49237608 0.578676520274} O286 862 0.0 -1 8 {} O {0.472411980046 0.47762392 0.544526520274} O287 863 0.0 -1 8 {} O {0.438761980046 0.45872608 0.590656340274} O288 864 0.0 -1 1 {} H {0.485562400046 0.5403206 0.351763430274} H577 865 0.0 -1 1 {} H {0.451912400046 0.5306294 0.373619430274} H578 866 0.0 -1 1 {} H {0.452316200046 0.5739706 0.339469430274} H579 867 0.0 -1 1 {} H {0.418666200046 0.5642794 0.385913430274} H580 868 0.0 -1 1 {} H {0.464093700046 0.5188519 0.356544430274} H581 869 0.0 -1 1 {} H {0.430443700046 0.5520981 0.368838430274} H582 870 0.0 -1 1 {} H {0.473784900046 0.5525019 0.402988430274} H583 871 0.0 -1 1 {} H {0.440134900046 0.5857481 0.390694430274} H584 872 0.0 -1 1 {} H {0.438385100046 0.5424742 0.343567430274} H585 873 0.0 -1 1 {} H {0.472035100046 0.5284758 0.381815430274} H586 874 0.0 -1 1 {} H {0.432193500046 0.5761242 0.347665430274} H587 875 0.0 -1 1 {} H {0.465843500046 0.5621258 0.377717430274} H588 876 0.0 -1 1 {} H {0.461940100046 0.5660292 0.364740430274} H589 877 0.0 -1 1 {} H {0.428290100046 0.5722208 0.360642430274} H590 878 0.0 -1 1 {} H {0.475938500046 0.5323792 0.394792430274} H591 879 0.0 -1 1 {} H {0.442288500046 0.5385708 0.398890430274} H592 880 0.0 -1 8 {} O {0.444926660046 0.54511236 0.337078930274} O289 881 0.0 -1 8 {} O {0.478576660046 0.52583764 0.388303930274} O290 882 0.0 -1 8 {} O {0.425651940046 0.57876236 0.354153930274} O291 883 0.0 -1 8 {} O {0.459301940046 0.55948764 0.371228930274} O292 884 0.0 -1 1 {} H {0.425665400046 0.5295526 0.356749330274} H593 885 0.0 -1 1 {} H {0.459315400046 0.5413974 0.368633530274} H594 886 0.0 -1 1 {} H {0.444913200046 0.5632026 0.402783530274} H595 887 0.0 -1 1 {} H {0.478563200046 0.5750474 0.390899330274} H596 888 0.0 -1 1 {} H {0.474861700046 0.5787489 0.351558530274} H597 889 0.0 -1 1 {} H {0.441211700046 0.5595011 0.373824330274} H598 890 0.0 -1 1 {} H {0.463016900046 0.5450989 0.339674330274} H599 891 0.0 -1 1 {} H {0.429366900046 0.5258511 0.385708530274} H600 892 0.0 -1 8 {} O {0.425840380046 0.53894768 0.356701520274} O293 893 0.0 -1 8 {} O {0.459490380046 0.53200232 0.368681340274} O294 894 0.0 -1 8 {} O {0.444738220046 0.57259768 0.402831340274} O295 895 0.0 -1 8 {} O {0.478388220046 0.56565232 0.390851520274} O296 896 0.0 -1 8 {} O {0.465466620046 0.57857392 0.351606340274} O297 897 0.0 -1 8 {} O {0.431816620046 0.55967608 0.373776520274} O298 898 0.0 -1 8 {} O {0.472411980046 0.54492392 0.339626520274} O299 899 0.0 -1 8 {} O {0.438761980046 0.52602608 0.385756340274} O300 900 0.0 -1 1 {} H {0.485562400046 0.5403206 0.420063430274} H601 901 0.0 -1 1 {} H {0.451912400046 0.5306294 0.441919430274} H602 902 0.0 -1 1 {} H {0.452316200046 0.5739706 0.407769430274} H603 903 0.0 -1 1 {} H {0.418666200046 0.5642794 0.454213430274} H604 904 0.0 -1 1 {} H {0.464093700046 0.5188519 0.424844430274} H605 905 0.0 -1 1 {} H {0.430443700046 0.5520981 0.437138430274} H606 906 0.0 -1 1 {} H {0.473784900046 0.5525019 0.471288430274} H607 907 0.0 -1 1 {} H {0.440134900046 0.5857481 0.458994430274} H608 908 0.0 -1 1 {} H {0.438385100046 0.5424742 0.411867430274} H609 909 0.0 -1 1 {} H {0.472035100046 0.5284758 0.450115430274} H610 910 0.0 -1 1 {} H {0.432193500046 0.5761242 0.415965430274} H611 911 0.0 -1 1 {} H {0.465843500046 0.5621258 0.446017430274} H612 912 0.0 -1 1 {} H {0.461940100046 0.5660292 0.433040430274} H613 913 0.0 -1 1 {} H {0.428290100046 0.5722208 0.428942430274} H614 914 0.0 -1 1 {} H {0.475938500046 0.5323792 0.463092430274} H615 915 0.0 -1 1 {} H {0.442288500046 0.5385708 0.467190430274} H616 916 0.0 -1 8 {} O {0.444926660046 0.54511236 0.405378930274} O301 917 0.0 -1 8 {} O {0.478576660046 0.52583764 0.456603930274} O302 918 0.0 -1 8 {} O {0.425651940046 0.57876236 0.422453930274} O303 919 0.0 -1 8 {} O {0.459301940046 0.55948764 0.439528930274} O304 920 0.0 -1 1 {} H {0.425665400046 0.5295526 0.425049330274} H617 921 0.0 -1 1 {} H {0.459315400046 0.5413974 0.436933530274} H618 922 0.0 -1 1 {} H {0.444913200046 0.5632026 0.471083530274} H619 923 0.0 -1 1 {} H {0.478563200046 0.5750474 0.459199330274} H620 924 0.0 -1 1 {} H {0.474861700046 0.5787489 0.419858530274} H621 925 0.0 -1 1 {} H {0.441211700046 0.5595011 0.442124330274} H622 926 0.0 -1 1 {} H {0.463016900046 0.5450989 0.407974330274} H623 927 0.0 -1 1 {} H {0.429366900046 0.5258511 0.454008530274} H624 928 0.0 -1 8 {} O {0.425840380046 0.53894768 0.425001520274} O305 929 0.0 -1 8 {} O {0.459490380046 0.53200232 0.436981340274} O306 930 0.0 -1 8 {} O {0.444738220046 0.57259768 0.471131340274} O307 931 0.0 -1 8 {} O {0.478388220046 0.56565232 0.459151520274} O308 932 0.0 -1 8 {} O {0.465466620046 0.57857392 0.419906340274} O309 933 0.0 -1 8 {} O {0.431816620046 0.55967608 0.442076520274} O310 934 0.0 -1 8 {} O {0.472411980046 0.54492392 0.407926520274} O311 935 0.0 -1 8 {} O {0.438761980046 0.52602608 0.454056340274} O312 936 0.0 -1 1 {} H {0.485562400046 0.5403206 0.488363430274} H625 937 0.0 -1 1 {} H {0.451912400046 0.5306294 0.510219430274} H626 938 0.0 -1 1 {} H {0.452316200046 0.5739706 0.476069430274} H627 939 0.0 -1 1 {} H {0.418666200046 0.5642794 0.522513430274} H628 940 0.0 -1 1 {} H {0.464093700046 0.5188519 0.493144430274} H629 941 0.0 -1 1 {} H {0.430443700046 0.5520981 0.505438430274} H630 942 0.0 -1 1 {} H {0.473784900046 0.5525019 0.539588430274} H631 943 0.0 -1 1 {} H {0.440134900046 0.5857481 0.527294430274} H632 944 0.0 -1 1 {} H {0.438385100046 0.5424742 0.480167430274} H633 945 0.0 -1 1 {} H {0.472035100046 0.5284758 0.518415430274} H634 946 0.0 -1 1 {} H {0.432193500046 0.5761242 0.484265430274} H635 947 0.0 -1 1 {} H {0.465843500046 0.5621258 0.514317430274} H636 948 0.0 -1 1 {} H {0.461940100046 0.5660292 0.501340430274} H637 949 0.0 -1 1 {} H {0.428290100046 0.5722208 0.497242430274} H638 950 0.0 -1 1 {} H {0.475938500046 0.5323792 0.531392430274} H639 951 0.0 -1 1 {} H {0.442288500046 0.5385708 0.535490430274} H640 952 0.0 -1 8 {} O {0.444926660046 0.54511236 0.473678930274} O313 953 0.0 -1 8 {} O {0.478576660046 0.52583764 0.524903930274} O314 954 0.0 -1 8 {} O {0.425651940046 0.57876236 0.490753930274} O315 955 0.0 -1 8 {} O {0.459301940046 0.55948764 0.507828930274} O316 956 0.0 -1 1 {} H {0.425665400046 0.5295526 0.493349330274} H641 957 0.0 -1 1 {} H {0.459315400046 0.5413974 0.505233530274} H642 958 0.0 -1 1 {} H {0.444913200046 0.5632026 0.539383530274} H643 959 0.0 -1 1 {} H {0.478563200046 0.5750474 0.527499330274} H644 960 0.0 -1 1 {} H {0.474861700046 0.5787489 0.488158530274} H645 961 0.0 -1 1 {} H {0.441211700046 0.5595011 0.510424330274} H646 962 0.0 -1 1 {} H {0.463016900046 0.5450989 0.476274330274} H647 963 0.0 -1 1 {} H {0.429366900046 0.5258511 0.522308530274} H648 964 0.0 -1 8 {} O {0.425840380046 0.53894768 0.493301520274} O317 965 0.0 -1 8 {} O {0.459490380046 0.53200232 0.505281340274} O318 966 0.0 -1 8 {} O {0.444738220046 0.57259768 0.539431340274} O319 967 0.0 -1 8 {} O {0.478388220046 0.56565232 0.527451520274} O320 968 0.0 -1 8 {} O {0.465466620046 0.57857392 0.488206340274} O321 969 0.0 -1 8 {} O {0.431816620046 0.55967608 0.510376520274} O322 970 0.0 -1 8 {} O {0.472411980046 0.54492392 0.476226520274} O323 971 0.0 -1 8 {} O {0.438761980046 0.52602608 0.522356340274} O324 972 0.0 -1 1 {} H {0.485562400046 0.5403206 0.556663430274} H649 973 0.0 -1 1 {} H {0.451912400046 0.5306294 0.578519430274} H650 974 0.0 -1 1 {} H {0.452316200046 0.5739706 0.544369430274} H651 975 0.0 -1 1 {} H {0.418666200046 0.5642794 0.590813430274} H652 976 0.0 -1 1 {} H {0.464093700046 0.5188519 0.561444430274} H653 977 0.0 -1 1 {} H {0.430443700046 0.5520981 0.573738430274} H654 978 0.0 -1 1 {} H {0.473784900046 0.5525019 0.607888430274} H655 979 0.0 -1 1 {} H {0.440134900046 0.5857481 0.595594430274} H656 980 0.0 -1 1 {} H {0.438385100046 0.5424742 0.548467430274} H657 981 0.0 -1 1 {} H {0.472035100046 0.5284758 0.586715430274} H658 982 0.0 -1 1 {} H {0.432193500046 0.5761242 0.552565430274} H659 983 0.0 -1 1 {} H {0.465843500046 0.5621258 0.582617430274} H660 984 0.0 -1 1 {} H {0.461940100046 0.5660292 0.569640430274} H661 985 0.0 -1 1 {} H {0.428290100046 0.5722208 0.565542430274} H662 986 0.0 -1 1 {} H {0.475938500046 0.5323792 0.599692430274} H663 987 0.0 -1 1 {} H {0.442288500046 0.5385708 0.603790430274} H664 988 0.0 -1 8 {} O {0.444926660046 0.54511236 0.541978930274} O325 989 0.0 -1 8 {} O {0.478576660046 0.52583764 0.593203930274} O326 990 0.0 -1 8 {} O {0.425651940046 0.57876236 0.559053930274} O327 991 0.0 -1 8 {} O {0.459301940046 0.55948764 0.576128930274} O328 992 0.0 -1 1 {} H {0.425665400046 0.5295526 0.561649330274} H665 993 0.0 -1 1 {} H {0.459315400046 0.5413974 0.573533530274} H666 994 0.0 -1 1 {} H {0.444913200046 0.5632026 0.607683530274} H667 995 0.0 -1 1 {} H {0.478563200046 0.5750474 0.595799330274} H668 996 0.0 -1 1 {} H {0.474861700046 0.5787489 0.556458530274} H669 997 0.0 -1 1 {} H {0.441211700046 0.5595011 0.578724330274} H670 998 0.0 -1 1 {} H {0.463016900046 0.5450989 0.544574330274} H671 999 0.0 -1 1 {} H {0.429366900046 0.5258511 0.590608530274} H672 1000 0.0 -1 8 {} O {0.425840380046 0.53894768 0.561601520274} O329 1001 0.0 -1 8 {} O {0.459490380046 0.53200232 0.573581340274} O330 1002 0.0 -1 8 {} O {0.444738220046 0.57259768 0.607731340274} O331 1003 0.0 -1 8 {} O {0.478388220046 0.56565232 0.595751520274} O332 1004 0.0 -1 8 {} O {0.465466620046 0.57857392 0.556506340274} O333 1005 0.0 -1 8 {} O {0.431816620046 0.55967608 0.578676520274} O334 1006 0.0 -1 8 {} O {0.472411980046 0.54492392 0.544526520274} O335 1007 0.0 -1 8 {} O {0.438761980046 0.52602608 0.590656340274} O336 1008 0.0 -1 1 {} H {0.485562400046 0.6076206 0.351763430274} H673 1009 0.0 -1 1 {} H {0.451912400046 0.5979294 0.373619430274} H674 1010 0.0 -1 1 {} H {0.452316200046 0.6412706 0.339469430274} H675 1011 0.0 -1 1 {} H {0.418666200046 0.6315794 0.385913430274} H676 1012 0.0 -1 1 {} H {0.464093700046 0.5861519 0.356544430274} H677 1013 0.0 -1 1 {} H {0.430443700046 0.6193981 0.368838430274} H678 1014 0.0 -1 1 {} H {0.473784900046 0.6198019 0.402988430274} H679 1015 0.0 -1 1 {} H {0.440134900046 0.6530481 0.390694430274} H680 1016 0.0 -1 1 {} H {0.438385100046 0.6097742 0.343567430274} H681 1017 0.0 -1 1 {} H {0.472035100046 0.5957758 0.381815430274} H682 1018 0.0 -1 1 {} H {0.432193500046 0.6434242 0.347665430274} H683 1019 0.0 -1 1 {} H {0.465843500046 0.6294258 0.377717430274} H684 1020 0.0 -1 1 {} H {0.461940100046 0.6333292 0.364740430274} H685 1021 0.0 -1 1 {} H {0.428290100046 0.6395208 0.360642430274} H686 1022 0.0 -1 1 {} H {0.475938500046 0.5996792 0.394792430274} H687 1023 0.0 -1 1 {} H {0.442288500046 0.6058708 0.398890430274} H688 1024 0.0 -1 8 {} O {0.444926660046 0.61241236 0.337078930274} O337 1025 0.0 -1 8 {} O {0.478576660046 0.59313764 0.388303930274} O338 1026 0.0 -1 8 {} O {0.425651940046 0.64606236 0.354153930274} O339 1027 0.0 -1 8 {} O {0.459301940046 0.62678764 0.371228930274} O340 1028 0.0 -1 1 {} H {0.425665400046 0.5968526 0.356749330274} H689 1029 0.0 -1 1 {} H {0.459315400046 0.6086974 0.368633530274} H690 1030 0.0 -1 1 {} H {0.444913200046 0.6305026 0.402783530274} H691 1031 0.0 -1 1 {} H {0.478563200046 0.6423474 0.390899330274} H692 1032 0.0 -1 1 {} H {0.474861700046 0.6460489 0.351558530274} H693 1033 0.0 -1 1 {} H {0.441211700046 0.6268011 0.373824330274} H694 1034 0.0 -1 1 {} H {0.463016900046 0.6123989 0.339674330274} H695 1035 0.0 -1 1 {} H {0.429366900046 0.5931511 0.385708530274} H696 1036 0.0 -1 8 {} O {0.425840380046 0.60624768 0.356701520274} O341 1037 0.0 -1 8 {} O {0.459490380046 0.59930232 0.368681340274} O342 1038 0.0 -1 8 {} O {0.444738220046 0.63989768 0.402831340274} O343 1039 0.0 -1 8 {} O {0.478388220046 0.63295232 0.390851520274} O344 1040 0.0 -1 8 {} O {0.465466620046 0.64587392 0.351606340274} O345 1041 0.0 -1 8 {} O {0.431816620046 0.62697608 0.373776520274} O346 1042 0.0 -1 8 {} O {0.472411980046 0.61222392 0.339626520274} O347 1043 0.0 -1 8 {} O {0.438761980046 0.59332608 0.385756340274} O348 1044 0.0 -1 1 {} H {0.485562400046 0.6076206 0.420063430274} H697 1045 0.0 -1 1 {} H {0.451912400046 0.5979294 0.441919430274} H698 1046 0.0 -1 1 {} H {0.452316200046 0.6412706 0.407769430274} H699 1047 0.0 -1 1 {} H {0.418666200046 0.6315794 0.454213430274} H700 1048 0.0 -1 1 {} H {0.464093700046 0.5861519 0.424844430274} H701 1049 0.0 -1 1 {} H {0.430443700046 0.6193981 0.437138430274} H702 1050 0.0 -1 1 {} H {0.473784900046 0.6198019 0.471288430274} H703 1051 0.0 -1 1 {} H {0.440134900046 0.6530481 0.458994430274} H704 1052 0.0 -1 1 {} H {0.438385100046 0.6097742 0.411867430274} H705 1053 0.0 -1 1 {} H {0.472035100046 0.5957758 0.450115430274} H706 1054 0.0 -1 1 {} H {0.432193500046 0.6434242 0.415965430274} H707 1055 0.0 -1 1 {} H {0.465843500046 0.6294258 0.446017430274} H708 1056 0.0 -1 1 {} H {0.461940100046 0.6333292 0.433040430274} H709 1057 0.0 -1 1 {} H {0.428290100046 0.6395208 0.428942430274} H710 1058 0.0 -1 1 {} H {0.475938500046 0.5996792 0.463092430274} H711 1059 0.0 -1 1 {} H {0.442288500046 0.6058708 0.467190430274} H712 1060 0.0 -1 8 {} O {0.444926660046 0.61241236 0.405378930274} O349 1061 0.0 -1 8 {} O {0.478576660046 0.59313764 0.456603930274} O350 1062 0.0 -1 8 {} O {0.425651940046 0.64606236 0.422453930274} O351 1063 0.0 -1 8 {} O {0.459301940046 0.62678764 0.439528930274} O352 1064 0.0 -1 1 {} H {0.425665400046 0.5968526 0.425049330274} H713 1065 0.0 -1 1 {} H {0.459315400046 0.6086974 0.436933530274} H714 1066 0.0 -1 1 {} H {0.444913200046 0.6305026 0.471083530274} H715 1067 0.0 -1 1 {} H {0.478563200046 0.6423474 0.459199330274} H716 1068 0.0 -1 1 {} H {0.474861700046 0.6460489 0.419858530274} H717 1069 0.0 -1 1 {} H {0.441211700046 0.6268011 0.442124330274} H718 1070 0.0 -1 1 {} H {0.463016900046 0.6123989 0.407974330274} H719 1071 0.0 -1 1 {} H {0.429366900046 0.5931511 0.454008530274} H720 1072 0.0 -1 8 {} O {0.425840380046 0.60624768 0.425001520274} O353 1073 0.0 -1 8 {} O {0.459490380046 0.59930232 0.436981340274} O354 1074 0.0 -1 8 {} O {0.444738220046 0.63989768 0.471131340274} O355 1075 0.0 -1 8 {} O {0.478388220046 0.63295232 0.459151520274} O356 1076 0.0 -1 8 {} O {0.465466620046 0.64587392 0.419906340274} O357 1077 0.0 -1 8 {} O {0.431816620046 0.62697608 0.442076520274} O358 1078 0.0 -1 8 {} O {0.472411980046 0.61222392 0.407926520274} O359 1079 0.0 -1 8 {} O {0.438761980046 0.59332608 0.454056340274} O360 1080 0.0 -1 1 {} H {0.485562400046 0.6076206 0.488363430274} H721 1081 0.0 -1 1 {} H {0.451912400046 0.5979294 0.510219430274} H722 1082 0.0 -1 1 {} H {0.452316200046 0.6412706 0.476069430274} H723 1083 0.0 -1 1 {} H {0.418666200046 0.6315794 0.522513430274} H724 1084 0.0 -1 1 {} H {0.464093700046 0.5861519 0.493144430274} H725 1085 0.0 -1 1 {} H {0.430443700046 0.6193981 0.505438430274} H726 1086 0.0 -1 1 {} H {0.473784900046 0.6198019 0.539588430274} H727 1087 0.0 -1 1 {} H {0.440134900046 0.6530481 0.527294430274} H728 1088 0.0 -1 1 {} H {0.438385100046 0.6097742 0.480167430274} H729 1089 0.0 -1 1 {} H {0.472035100046 0.5957758 0.518415430274} H730 1090 0.0 -1 1 {} H {0.432193500046 0.6434242 0.484265430274} H731 1091 0.0 -1 1 {} H {0.465843500046 0.6294258 0.514317430274} H732 1092 0.0 -1 1 {} H {0.461940100046 0.6333292 0.501340430274} H733 1093 0.0 -1 1 {} H {0.428290100046 0.6395208 0.497242430274} H734 1094 0.0 -1 1 {} H {0.475938500046 0.5996792 0.531392430274} H735 1095 0.0 -1 1 {} H {0.442288500046 0.6058708 0.535490430274} H736 1096 0.0 -1 8 {} O {0.444926660046 0.61241236 0.473678930274} O361 1097 0.0 -1 8 {} O {0.478576660046 0.59313764 0.524903930274} O362 1098 0.0 -1 8 {} O {0.425651940046 0.64606236 0.490753930274} O363 1099 0.0 -1 8 {} O {0.459301940046 0.62678764 0.507828930274} O364 1100 0.0 -1 1 {} H {0.425665400046 0.5968526 0.493349330274} H737 1101 0.0 -1 1 {} H {0.459315400046 0.6086974 0.505233530274} H738 1102 0.0 -1 1 {} H {0.444913200046 0.6305026 0.539383530274} H739 1103 0.0 -1 1 {} H {0.478563200046 0.6423474 0.527499330274} H740 1104 0.0 -1 1 {} H {0.474861700046 0.6460489 0.488158530274} H741 1105 0.0 -1 1 {} H {0.441211700046 0.6268011 0.510424330274} H742 1106 0.0 -1 1 {} H {0.463016900046 0.6123989 0.476274330274} H743 1107 0.0 -1 1 {} H {0.429366900046 0.5931511 0.522308530274} H744 1108 0.0 -1 8 {} O {0.425840380046 0.60624768 0.493301520274} O365 1109 0.0 -1 8 {} O {0.459490380046 0.59930232 0.505281340274} O366 1110 0.0 -1 8 {} O {0.444738220046 0.63989768 0.539431340274} O367 1111 0.0 -1 8 {} O {0.478388220046 0.63295232 0.527451520274} O368 1112 0.0 -1 8 {} O {0.465466620046 0.64587392 0.488206340274} O369 1113 0.0 -1 8 {} O {0.431816620046 0.62697608 0.510376520274} O370 1114 0.0 -1 8 {} O {0.472411980046 0.61222392 0.476226520274} O371 1115 0.0 -1 8 {} O {0.438761980046 0.59332608 0.522356340274} O372 1116 0.0 -1 1 {} H {0.485562400046 0.6076206 0.556663430274} H745 1117 0.0 -1 1 {} H {0.451912400046 0.5979294 0.578519430274} H746 1118 0.0 -1 1 {} H {0.452316200046 0.6412706 0.544369430274} H747 1119 0.0 -1 1 {} H {0.418666200046 0.6315794 0.590813430274} H748 1120 0.0 -1 1 {} H {0.464093700046 0.5861519 0.561444430274} H749 1121 0.0 -1 1 {} H {0.430443700046 0.6193981 0.573738430274} H750 1122 0.0 -1 1 {} H {0.473784900046 0.6198019 0.607888430274} H751 1123 0.0 -1 1 {} H {0.440134900046 0.6530481 0.595594430274} H752 1124 0.0 -1 1 {} H {0.438385100046 0.6097742 0.548467430274} H753 1125 0.0 -1 1 {} H {0.472035100046 0.5957758 0.586715430274} H754 1126 0.0 -1 1 {} H {0.432193500046 0.6434242 0.552565430274} H755 1127 0.0 -1 1 {} H {0.465843500046 0.6294258 0.582617430274} H756 1128 0.0 -1 1 {} H {0.461940100046 0.6333292 0.569640430274} H757 1129 0.0 -1 1 {} H {0.428290100046 0.6395208 0.565542430274} H758 1130 0.0 -1 1 {} H {0.475938500046 0.5996792 0.599692430274} H759 1131 0.0 -1 1 {} H {0.442288500046 0.6058708 0.603790430274} H760 1132 0.0 -1 8 {} O {0.444926660046 0.61241236 0.541978930274} O373 1133 0.0 -1 8 {} O {0.478576660046 0.59313764 0.593203930274} O374 1134 0.0 -1 8 {} O {0.425651940046 0.64606236 0.559053930274} O375 1135 0.0 -1 8 {} O {0.459301940046 0.62678764 0.576128930274} O376 1136 0.0 -1 1 {} H {0.425665400046 0.5968526 0.561649330274} H761 1137 0.0 -1 1 {} H {0.459315400046 0.6086974 0.573533530274} H762 1138 0.0 -1 1 {} H {0.444913200046 0.6305026 0.607683530274} H763 1139 0.0 -1 1 {} H {0.478563200046 0.6423474 0.595799330274} H764 1140 0.0 -1 1 {} H {0.474861700046 0.6460489 0.556458530274} H765 1141 0.0 -1 1 {} H {0.441211700046 0.6268011 0.578724330274} H766 1142 0.0 -1 1 {} H {0.463016900046 0.6123989 0.544574330274} H767 1143 0.0 -1 1 {} H {0.429366900046 0.5931511 0.590608530274} H768 1144 0.0 -1 8 {} O {0.425840380046 0.60624768 0.561601520274} O377 1145 0.0 -1 8 {} O {0.459490380046 0.59930232 0.573581340274} O378 1146 0.0 -1 8 {} O {0.444738220046 0.63989768 0.607731340274} O379 1147 0.0 -1 8 {} O {0.478388220046 0.63295232 0.595751520274} O380 1148 0.0 -1 8 {} O {0.465466620046 0.64587392 0.556506340274} O381 1149 0.0 -1 8 {} O {0.431816620046 0.62697608 0.578676520274} O382 1150 0.0 -1 8 {} O {0.472411980046 0.61222392 0.544526520274} O383 1151 0.0 -1 8 {} O {0.438761980046 0.59332608 0.590656340274} O384 1152 0.0 -1 1 {} H {0.552862400046 0.4057206 0.351763430274} H769 1153 0.0 -1 1 {} H {0.519212400046 0.3960294 0.373619430274} H770 1154 0.0 -1 1 {} H {0.519616200046 0.4393706 0.339469430274} H771 1155 0.0 -1 1 {} H {0.485966200046 0.4296794 0.385913430274} H772 1156 0.0 -1 1 {} H {0.531393700046 0.3842519 0.356544430274} H773 1157 0.0 -1 1 {} H {0.497743700046 0.4174981 0.368838430274} H774 1158 0.0 -1 1 {} H {0.541084900046 0.4179019 0.402988430274} H775 1159 0.0 -1 1 {} H {0.507434900046 0.4511481 0.390694430274} H776 1160 0.0 -1 1 {} H {0.505685100046 0.4078742 0.343567430274} H777 1161 0.0 -1 1 {} H {0.539335100046 0.3938758 0.381815430274} H778 1162 0.0 -1 1 {} H {0.499493500046 0.4415242 0.347665430274} H779 1163 0.0 -1 1 {} H {0.533143500046 0.4275258 0.377717430274} H780 1164 0.0 -1 1 {} H {0.529240100046 0.4314292 0.364740430274} H781 1165 0.0 -1 1 {} H {0.495590100046 0.4376208 0.360642430274} H782 1166 0.0 -1 1 {} H {0.543238500046 0.3977792 0.394792430274} H783 1167 0.0 -1 1 {} H {0.509588500046 0.4039708 0.398890430274} H784 1168 0.0 -1 8 {} O {0.512226660046 0.41051236 0.337078930274} O385 1169 0.0 -1 8 {} O {0.545876660046 0.39123764 0.388303930274} O386 1170 0.0 -1 8 {} O {0.492951940046 0.44416236 0.354153930274} O387 1171 0.0 -1 8 {} O {0.526601940046 0.42488764 0.371228930274} O388 1172 0.0 -1 1 {} H {0.492965400046 0.3949526 0.356749330274} H785 1173 0.0 -1 1 {} H {0.526615400046 0.4067974 0.368633530274} H786 1174 0.0 -1 1 {} H {0.512213200046 0.4286026 0.402783530274} H787 1175 0.0 -1 1 {} H {0.545863200046 0.4404474 0.390899330274} H788 1176 0.0 -1 1 {} H {0.542161700046 0.4441489 0.351558530274} H789 1177 0.0 -1 1 {} H {0.508511700046 0.4249011 0.373824330274} H790 1178 0.0 -1 1 {} H {0.530316900046 0.4104989 0.339674330274} H791 1179 0.0 -1 1 {} H {0.496666900046 0.3912511 0.385708530274} H792 1180 0.0 -1 8 {} O {0.493140380046 0.40434768 0.356701520274} O389 1181 0.0 -1 8 {} O {0.526790380046 0.39740232 0.368681340274} O390 1182 0.0 -1 8 {} O {0.512038220046 0.43799768 0.402831340274} O391 1183 0.0 -1 8 {} O {0.545688220046 0.43105232 0.390851520274} O392 1184 0.0 -1 8 {} O {0.532766620046 0.44397392 0.351606340274} O393 1185 0.0 -1 8 {} O {0.499116620046 0.42507608 0.373776520274} O394 1186 0.0 -1 8 {} O {0.539711980046 0.41032392 0.339626520274} O395 1187 0.0 -1 8 {} O {0.506061980046 0.39142608 0.385756340274} O396 1188 0.0 -1 1 {} H {0.552862400046 0.4057206 0.420063430274} H793 1189 0.0 -1 1 {} H {0.519212400046 0.3960294 0.441919430274} H794 1190 0.0 -1 1 {} H {0.519616200046 0.4393706 0.407769430274} H795 1191 0.0 -1 1 {} H {0.485966200046 0.4296794 0.454213430274} H796 1192 0.0 -1 1 {} H {0.531393700046 0.3842519 0.424844430274} H797 1193 0.0 -1 1 {} H {0.497743700046 0.4174981 0.437138430274} H798 1194 0.0 -1 1 {} H {0.541084900046 0.4179019 0.471288430274} H799 1195 0.0 -1 1 {} H {0.507434900046 0.4511481 0.458994430274} H800 1196 0.0 -1 1 {} H {0.505685100046 0.4078742 0.411867430274} H801 1197 0.0 -1 1 {} H {0.539335100046 0.3938758 0.450115430274} H802 1198 0.0 -1 1 {} H {0.499493500046 0.4415242 0.415965430274} H803 1199 0.0 -1 1 {} H {0.533143500046 0.4275258 0.446017430274} H804 1200 0.0 -1 1 {} H {0.529240100046 0.4314292 0.433040430274} H805 1201 0.0 -1 1 {} H {0.495590100046 0.4376208 0.428942430274} H806 1202 0.0 -1 1 {} H {0.543238500046 0.3977792 0.463092430274} H807 1203 0.0 -1 1 {} H {0.509588500046 0.4039708 0.467190430274} H808 1204 0.0 -1 8 {} O {0.512226660046 0.41051236 0.405378930274} O397 1205 0.0 -1 8 {} O {0.545876660046 0.39123764 0.456603930274} O398 1206 0.0 -1 8 {} O {0.492951940046 0.44416236 0.422453930274} O399 1207 0.0 -1 8 {} O {0.526601940046 0.42488764 0.439528930274} O400 1208 0.0 -1 1 {} H {0.492965400046 0.3949526 0.425049330274} H809 1209 0.0 -1 1 {} H {0.526615400046 0.4067974 0.436933530274} H810 1210 0.0 -1 1 {} H {0.512213200046 0.4286026 0.471083530274} H811 1211 0.0 -1 1 {} H {0.545863200046 0.4404474 0.459199330274} H812 1212 0.0 -1 1 {} H {0.542161700046 0.4441489 0.419858530274} H813 1213 0.0 -1 1 {} H {0.508511700046 0.4249011 0.442124330274} H814 1214 0.0 -1 1 {} H {0.530316900046 0.4104989 0.407974330274} H815 1215 0.0 -1 1 {} H {0.496666900046 0.3912511 0.454008530274} H816 1216 0.0 -1 8 {} O {0.493140380046 0.40434768 0.425001520274} O401 1217 0.0 -1 8 {} O {0.526790380046 0.39740232 0.436981340274} O402 1218 0.0 -1 8 {} O {0.512038220046 0.43799768 0.471131340274} O403 1219 0.0 -1 8 {} O {0.545688220046 0.43105232 0.459151520274} O404 1220 0.0 -1 8 {} O {0.532766620046 0.44397392 0.419906340274} O405 1221 0.0 -1 8 {} O {0.499116620046 0.42507608 0.442076520274} O406 1222 0.0 -1 8 {} O {0.539711980046 0.41032392 0.407926520274} O407 1223 0.0 -1 8 {} O {0.506061980046 0.39142608 0.454056340274} O408 1224 0.0 -1 1 {} H {0.552862400046 0.4057206 0.488363430274} H817 1225 0.0 -1 1 {} H {0.519212400046 0.3960294 0.510219430274} H818 1226 0.0 -1 1 {} H {0.519616200046 0.4393706 0.476069430274} H819 1227 0.0 -1 1 {} H {0.485966200046 0.4296794 0.522513430274} H820 1228 0.0 -1 1 {} H {0.531393700046 0.3842519 0.493144430274} H821 1229 0.0 -1 1 {} H {0.497743700046 0.4174981 0.505438430274} H822 1230 0.0 -1 1 {} H {0.541084900046 0.4179019 0.539588430274} H823 1231 0.0 -1 1 {} H {0.507434900046 0.4511481 0.527294430274} H824 1232 0.0 -1 1 {} H {0.505685100046 0.4078742 0.480167430274} H825 1233 0.0 -1 1 {} H {0.539335100046 0.3938758 0.518415430274} H826 1234 0.0 -1 1 {} H {0.499493500046 0.4415242 0.484265430274} H827 1235 0.0 -1 1 {} H {0.533143500046 0.4275258 0.514317430274} H828 1236 0.0 -1 1 {} H {0.529240100046 0.4314292 0.501340430274} H829 1237 0.0 -1 1 {} H {0.495590100046 0.4376208 0.497242430274} H830 1238 0.0 -1 1 {} H {0.543238500046 0.3977792 0.531392430274} H831 1239 0.0 -1 1 {} H {0.509588500046 0.4039708 0.535490430274} H832 1240 0.0 -1 8 {} O {0.512226660046 0.41051236 0.473678930274} O409 1241 0.0 -1 8 {} O {0.545876660046 0.39123764 0.524903930274} O410 1242 0.0 -1 8 {} O {0.492951940046 0.44416236 0.490753930274} O411 1243 0.0 -1 8 {} O {0.526601940046 0.42488764 0.507828930274} O412 1244 0.0 -1 1 {} H {0.492965400046 0.3949526 0.493349330274} H833 1245 0.0 -1 1 {} H {0.526615400046 0.4067974 0.505233530274} H834 1246 0.0 -1 1 {} H {0.512213200046 0.4286026 0.539383530274} H835 1247 0.0 -1 1 {} H {0.545863200046 0.4404474 0.527499330274} H836 1248 0.0 -1 1 {} H {0.542161700046 0.4441489 0.488158530274} H837 1249 0.0 -1 1 {} H {0.508511700046 0.4249011 0.510424330274} H838 1250 0.0 -1 1 {} H {0.530316900046 0.4104989 0.476274330274} H839 1251 0.0 -1 1 {} H {0.496666900046 0.3912511 0.522308530274} H840 1252 0.0 -1 8 {} O {0.493140380046 0.40434768 0.493301520274} O413 1253 0.0 -1 8 {} O {0.526790380046 0.39740232 0.505281340274} O414 1254 0.0 -1 8 {} O {0.512038220046 0.43799768 0.539431340274} O415 1255 0.0 -1 8 {} O {0.545688220046 0.43105232 0.527451520274} O416 1256 0.0 -1 8 {} O {0.532766620046 0.44397392 0.488206340274} O417 1257 0.0 -1 8 {} O {0.499116620046 0.42507608 0.510376520274} O418 1258 0.0 -1 8 {} O {0.539711980046 0.41032392 0.476226520274} O419 1259 0.0 -1 8 {} O {0.506061980046 0.39142608 0.522356340274} O420 1260 0.0 -1 1 {} H {0.552862400046 0.4057206 0.556663430274} H841 1261 0.0 -1 1 {} H {0.519212400046 0.3960294 0.578519430274} H842 1262 0.0 -1 1 {} H {0.519616200046 0.4393706 0.544369430274} H843 1263 0.0 -1 1 {} H {0.485966200046 0.4296794 0.590813430274} H844 1264 0.0 -1 1 {} H {0.531393700046 0.3842519 0.561444430274} H845 1265 0.0 -1 1 {} H {0.497743700046 0.4174981 0.573738430274} H846 1266 0.0 -1 1 {} H {0.541084900046 0.4179019 0.607888430274} H847 1267 0.0 -1 1 {} H {0.507434900046 0.4511481 0.595594430274} H848 1268 0.0 -1 1 {} H {0.505685100046 0.4078742 0.548467430274} H849 1269 0.0 -1 1 {} H {0.539335100046 0.3938758 0.586715430274} H850 1270 0.0 -1 1 {} H {0.499493500046 0.4415242 0.552565430274} H851 1271 0.0 -1 1 {} H {0.533143500046 0.4275258 0.582617430274} H852 1272 0.0 -1 1 {} H {0.529240100046 0.4314292 0.569640430274} H853 1273 0.0 -1 1 {} H {0.495590100046 0.4376208 0.565542430274} H854 1274 0.0 -1 1 {} H {0.543238500046 0.3977792 0.599692430274} H855 1275 0.0 -1 1 {} H {0.509588500046 0.4039708 0.603790430274} H856 1276 0.0 -1 8 {} O {0.512226660046 0.41051236 0.541978930274} O421 1277 0.0 -1 8 {} O {0.545876660046 0.39123764 0.593203930274} O422 1278 0.0 -1 8 {} O {0.492951940046 0.44416236 0.559053930274} O423 1279 0.0 -1 8 {} O {0.526601940046 0.42488764 0.576128930274} O424 1280 0.0 -1 1 {} H {0.492965400046 0.3949526 0.561649330274} H857 1281 0.0 -1 1 {} H {0.526615400046 0.4067974 0.573533530274} H858 1282 0.0 -1 1 {} H {0.512213200046 0.4286026 0.607683530274} H859 1283 0.0 -1 1 {} H {0.545863200046 0.4404474 0.595799330274} H860 1284 0.0 -1 1 {} H {0.542161700046 0.4441489 0.556458530274} H861 1285 0.0 -1 1 {} H {0.508511700046 0.4249011 0.578724330274} H862 1286 0.0 -1 1 {} H {0.530316900046 0.4104989 0.544574330274} H863 1287 0.0 -1 1 {} H {0.496666900046 0.3912511 0.590608530274} H864 1288 0.0 -1 8 {} O {0.493140380046 0.40434768 0.561601520274} O425 1289 0.0 -1 8 {} O {0.526790380046 0.39740232 0.573581340274} O426 1290 0.0 -1 8 {} O {0.512038220046 0.43799768 0.607731340274} O427 1291 0.0 -1 8 {} O {0.545688220046 0.43105232 0.595751520274} O428 1292 0.0 -1 8 {} O {0.532766620046 0.44397392 0.556506340274} O429 1293 0.0 -1 8 {} O {0.499116620046 0.42507608 0.578676520274} O430 1294 0.0 -1 8 {} O {0.539711980046 0.41032392 0.544526520274} O431 1295 0.0 -1 8 {} O {0.506061980046 0.39142608 0.590656340274} O432 1296 0.0 -1 1 {} H {0.552862400046 0.4730206 0.351763430274} H865 1297 0.0 -1 1 {} H {0.519212400046 0.4633294 0.373619430274} H866 1298 0.0 -1 1 {} H {0.519616200046 0.5066706 0.339469430274} H867 1299 0.0 -1 1 {} H {0.485966200046 0.4969794 0.385913430274} H868 1300 0.0 -1 1 {} H {0.531393700046 0.4515519 0.356544430274} H869 1301 0.0 -1 1 {} H {0.497743700046 0.4847981 0.368838430274} H870 1302 0.0 -1 1 {} H {0.541084900046 0.4852019 0.402988430274} H871 1303 0.0 -1 1 {} H {0.507434900046 0.5184481 0.390694430274} H872 1304 0.0 -1 1 {} H {0.505685100046 0.4751742 0.343567430274} H873 1305 0.0 -1 1 {} H {0.539335100046 0.4611758 0.381815430274} H874 1306 0.0 -1 1 {} H {0.499493500046 0.5088242 0.347665430274} H875 1307 0.0 -1 1 {} H {0.533143500046 0.4948258 0.377717430274} H876 1308 0.0 -1 1 {} H {0.529240100046 0.4987292 0.364740430274} H877 1309 0.0 -1 1 {} H {0.495590100046 0.5049208 0.360642430274} H878 1310 0.0 -1 1 {} H {0.543238500046 0.4650792 0.394792430274} H879 1311 0.0 -1 1 {} H {0.509588500046 0.4712708 0.398890430274} H880 1312 0.0 -1 8 {} O {0.512226660046 0.47781236 0.337078930274} O433 1313 0.0 -1 8 {} O {0.545876660046 0.45853764 0.388303930274} O434 1314 0.0 -1 8 {} O {0.492951940046 0.51146236 0.354153930274} O435 1315 0.0 -1 8 {} O {0.526601940046 0.49218764 0.371228930274} O436 1316 0.0 -1 1 {} H {0.492965400046 0.4622526 0.356749330274} H881 1317 0.0 -1 1 {} H {0.526615400046 0.4740974 0.368633530274} H882 1318 0.0 -1 1 {} H {0.512213200046 0.4959026 0.402783530274} H883 1319 0.0 -1 1 {} H {0.545863200046 0.5077474 0.390899330274} H884 1320 0.0 -1 1 {} H {0.542161700046 0.5114489 0.351558530274} H885 1321 0.0 -1 1 {} H {0.508511700046 0.4922011 0.373824330274} H886 1322 0.0 -1 1 {} H {0.530316900046 0.4777989 0.339674330274} H887 1323 0.0 -1 1 {} H {0.496666900046 0.4585511 0.385708530274} H888 1324 0.0 -1 8 {} O {0.493140380046 0.47164768 0.356701520274} O437 1325 0.0 -1 8 {} O {0.526790380046 0.46470232 0.368681340274} O438 1326 0.0 -1 8 {} O {0.512038220046 0.50529768 0.402831340274} O439 1327 0.0 -1 8 {} O {0.545688220046 0.49835232 0.390851520274} O440 1328 0.0 -1 8 {} O {0.532766620046 0.51127392 0.351606340274} O441 1329 0.0 -1 8 {} O {0.499116620046 0.49237608 0.373776520274} O442 1330 0.0 -1 8 {} O {0.539711980046 0.47762392 0.339626520274} O443 1331 0.0 -1 8 {} O {0.506061980046 0.45872608 0.385756340274} O444 1332 0.0 -1 1 {} H {0.552862400046 0.4730206 0.420063430274} H889 1333 0.0 -1 1 {} H {0.519212400046 0.4633294 0.441919430274} H890 1334 0.0 -1 1 {} H {0.519616200046 0.5066706 0.407769430274} H891 1335 0.0 -1 1 {} H {0.485966200046 0.4969794 0.454213430274} H892 1336 0.0 -1 1 {} H {0.531393700046 0.4515519 0.424844430274} H893 1337 0.0 -1 1 {} H {0.497743700046 0.4847981 0.437138430274} H894 1338 0.0 -1 1 {} H {0.541084900046 0.4852019 0.471288430274} H895 1339 0.0 -1 1 {} H {0.507434900046 0.5184481 0.458994430274} H896 1340 0.0 -1 1 {} H {0.505685100046 0.4751742 0.411867430274} H897 1341 0.0 -1 1 {} H {0.539335100046 0.4611758 0.450115430274} H898 1342 0.0 -1 1 {} H {0.499493500046 0.5088242 0.415965430274} H899 1343 0.0 -1 1 {} H {0.533143500046 0.4948258 0.446017430274} H900 1344 0.0 -1 1 {} H {0.529240100046 0.4987292 0.433040430274} H901 1345 0.0 -1 1 {} H {0.495590100046 0.5049208 0.428942430274} H902 1346 0.0 -1 1 {} H {0.543238500046 0.4650792 0.463092430274} H903 1347 0.0 -1 1 {} H {0.509588500046 0.4712708 0.467190430274} H904 1348 0.0 -1 8 {} O {0.512226660046 0.47781236 0.405378930274} O445 1349 0.0 -1 8 {} O {0.545876660046 0.45853764 0.456603930274} O446 1350 0.0 -1 8 {} O {0.492951940046 0.51146236 0.422453930274} O447 1351 0.0 -1 8 {} O {0.526601940046 0.49218764 0.439528930274} O448 1352 0.0 -1 1 {} H {0.492965400046 0.4622526 0.425049330274} H905 1353 0.0 -1 1 {} H {0.526615400046 0.4740974 0.436933530274} H906 1354 0.0 -1 1 {} H {0.512213200046 0.4959026 0.471083530274} H907 1355 0.0 -1 1 {} H {0.545863200046 0.5077474 0.459199330274} H908 1356 0.0 -1 1 {} H {0.542161700046 0.5114489 0.419858530274} H909 1357 0.0 -1 1 {} H {0.508511700046 0.4922011 0.442124330274} H910 1358 0.0 -1 1 {} H {0.530316900046 0.4777989 0.407974330274} H911 1359 0.0 -1 1 {} H {0.496666900046 0.4585511 0.454008530274} H912 1360 0.0 -1 8 {} O {0.493140380046 0.47164768 0.425001520274} O449 1361 0.0 -1 8 {} O {0.526790380046 0.46470232 0.436981340274} O450 1362 0.0 -1 8 {} O {0.512038220046 0.50529768 0.471131340274} O451 1363 0.0 -1 8 {} O {0.545688220046 0.49835232 0.459151520274} O452 1364 0.0 -1 8 {} O {0.532766620046 0.51127392 0.419906340274} O453 1365 0.0 -1 8 {} O {0.499116620046 0.49237608 0.442076520274} O454 1366 0.0 -1 8 {} O {0.539711980046 0.47762392 0.407926520274} O455 1367 0.0 -1 8 {} O {0.506061980046 0.45872608 0.454056340274} O456 1368 0.0 -1 1 {} H {0.552862400046 0.4730206 0.488363430274} H913 1369 0.0 -1 1 {} H {0.519212400046 0.4633294 0.510219430274} H914 1370 0.0 -1 1 {} H {0.519616200046 0.5066706 0.476069430274} H915 1371 0.0 -1 1 {} H {0.485966200046 0.4969794 0.522513430274} H916 1372 0.0 -1 1 {} H {0.531393700046 0.4515519 0.493144430274} H917 1373 0.0 -1 1 {} H {0.497743700046 0.4847981 0.505438430274} H918 1374 0.0 -1 1 {} H {0.541084900046 0.4852019 0.539588430274} H919 1375 0.0 -1 1 {} H {0.507434900046 0.5184481 0.527294430274} H920 1376 0.0 -1 1 {} H {0.505685100046 0.4751742 0.480167430274} H921 1377 0.0 -1 1 {} H {0.539335100046 0.4611758 0.518415430274} H922 1378 0.0 -1 1 {} H {0.499493500046 0.5088242 0.484265430274} H923 1379 0.0 -1 1 {} H {0.533143500046 0.4948258 0.514317430274} H924 1380 0.0 -1 1 {} H {0.529240100046 0.4987292 0.501340430274} H925 1381 0.0 -1 1 {} H {0.495590100046 0.5049208 0.497242430274} H926 1382 0.0 -1 1 {} H {0.543238500046 0.4650792 0.531392430274} H927 1383 0.0 -1 1 {} H {0.509588500046 0.4712708 0.535490430274} H928 1384 0.0 -1 8 {} O {0.512226660046 0.47781236 0.473678930274} O457 1385 0.0 -1 8 {} O {0.545876660046 0.45853764 0.524903930274} O458 1386 0.0 -1 8 {} O {0.492951940046 0.51146236 0.490753930274} O459 1387 0.0 -1 8 {} O {0.526601940046 0.49218764 0.507828930274} O460 1388 0.0 -1 1 {} H {0.492965400046 0.4622526 0.493349330274} H929 1389 0.0 -1 1 {} H {0.526615400046 0.4740974 0.505233530274} H930 1390 0.0 -1 1 {} H {0.512213200046 0.4959026 0.539383530274} H931 1391 0.0 -1 1 {} H {0.545863200046 0.5077474 0.527499330274} H932 1392 0.0 -1 1 {} H {0.542161700046 0.5114489 0.488158530274} H933 1393 0.0 -1 1 {} H {0.508511700046 0.4922011 0.510424330274} H934 1394 0.0 -1 1 {} H {0.530316900046 0.4777989 0.476274330274} H935 1395 0.0 -1 1 {} H {0.496666900046 0.4585511 0.522308530274} H936 1396 0.0 -1 8 {} O {0.493140380046 0.47164768 0.493301520274} O461 1397 0.0 -1 8 {} O {0.526790380046 0.46470232 0.505281340274} O462 1398 0.0 -1 8 {} O {0.512038220046 0.50529768 0.539431340274} O463 1399 0.0 -1 8 {} O {0.545688220046 0.49835232 0.527451520274} O464 1400 0.0 -1 8 {} O {0.532766620046 0.51127392 0.488206340274} O465 1401 0.0 -1 8 {} O {0.499116620046 0.49237608 0.510376520274} O466 1402 0.0 -1 8 {} O {0.539711980046 0.47762392 0.476226520274} O467 1403 0.0 -1 8 {} O {0.506061980046 0.45872608 0.522356340274} O468 1404 0.0 -1 1 {} H {0.552862400046 0.4730206 0.556663430274} H937 1405 0.0 -1 1 {} H {0.519212400046 0.4633294 0.578519430274} H938 1406 0.0 -1 1 {} H {0.519616200046 0.5066706 0.544369430274} H939 1407 0.0 -1 1 {} H {0.485966200046 0.4969794 0.590813430274} H940 1408 0.0 -1 1 {} H {0.531393700046 0.4515519 0.561444430274} H941 1409 0.0 -1 1 {} H {0.497743700046 0.4847981 0.573738430274} H942 1410 0.0 -1 1 {} H {0.541084900046 0.4852019 0.607888430274} H943 1411 0.0 -1 1 {} H {0.507434900046 0.5184481 0.595594430274} H944 1412 0.0 -1 1 {} H {0.505685100046 0.4751742 0.548467430274} H945 1413 0.0 -1 1 {} H {0.539335100046 0.4611758 0.586715430274} H946 1414 0.0 -1 1 {} H {0.499493500046 0.5088242 0.552565430274} H947 1415 0.0 -1 1 {} H {0.533143500046 0.4948258 0.582617430274} H948 1416 0.0 -1 1 {} H {0.529240100046 0.4987292 0.569640430274} H949 1417 0.0 -1 1 {} H {0.495590100046 0.5049208 0.565542430274} H950 1418 0.0 -1 1 {} H {0.543238500046 0.4650792 0.599692430274} H951 1419 0.0 -1 1 {} H {0.509588500046 0.4712708 0.603790430274} H952 1420 0.0 -1 8 {} O {0.512226660046 0.47781236 0.541978930274} O469 1421 0.0 -1 8 {} O {0.545876660046 0.45853764 0.593203930274} O470 1422 0.0 -1 8 {} O {0.492951940046 0.51146236 0.559053930274} O471 1423 0.0 -1 8 {} O {0.526601940046 0.49218764 0.576128930274} O472 1424 0.0 -1 1 {} H {0.492965400046 0.4622526 0.561649330274} H953 1425 0.0 -1 1 {} H {0.526615400046 0.4740974 0.573533530274} H954 1426 0.0 -1 1 {} H {0.512213200046 0.4959026 0.607683530274} H955 1427 0.0 -1 1 {} H {0.545863200046 0.5077474 0.595799330274} H956 1428 0.0 -1 1 {} H {0.542161700046 0.5114489 0.556458530274} H957 1429 0.0 -1 1 {} H {0.508511700046 0.4922011 0.578724330274} H958 1430 0.0 -1 1 {} H {0.530316900046 0.4777989 0.544574330274} H959 1431 0.0 -1 1 {} H {0.496666900046 0.4585511 0.590608530274} H960 1432 0.0 -1 8 {} O {0.493140380046 0.47164768 0.561601520274} O473 1433 0.0 -1 8 {} O {0.526790380046 0.46470232 0.573581340274} O474 1434 0.0 -1 8 {} O {0.512038220046 0.50529768 0.607731340274} O475 1435 0.0 -1 8 {} O {0.545688220046 0.49835232 0.595751520274} O476 1436 0.0 -1 8 {} O {0.532766620046 0.51127392 0.556506340274} O477 1437 0.0 -1 8 {} O {0.499116620046 0.49237608 0.578676520274} O478 1438 0.0 -1 8 {} O {0.539711980046 0.47762392 0.544526520274} O479 1439 0.0 -1 8 {} O {0.506061980046 0.45872608 0.590656340274} O480 1440 0.0 -1 1 {} H {0.552862400046 0.5403206 0.351763430274} H961 1441 0.0 -1 1 {} H {0.519212400046 0.5306294 0.373619430274} H962 1442 0.0 -1 1 {} H {0.519616200046 0.5739706 0.339469430274} H963 1443 0.0 -1 1 {} H {0.485966200046 0.5642794 0.385913430274} H964 1444 0.0 -1 1 {} H {0.531393700046 0.5188519 0.356544430274} H965 1445 0.0 -1 1 {} H {0.497743700046 0.5520981 0.368838430274} H966 1446 0.0 -1 1 {} H {0.541084900046 0.5525019 0.402988430274} H967 1447 0.0 -1 1 {} H {0.507434900046 0.5857481 0.390694430274} H968 1448 0.0 -1 1 {} H {0.505685100046 0.5424742 0.343567430274} H969 1449 0.0 -1 1 {} H {0.539335100046 0.5284758 0.381815430274} H970 1450 0.0 -1 1 {} H {0.499493500046 0.5761242 0.347665430274} H971 1451 0.0 -1 1 {} H {0.533143500046 0.5621258 0.377717430274} H972 1452 0.0 -1 1 {} H {0.529240100046 0.5660292 0.364740430274} H973 1453 0.0 -1 1 {} H {0.495590100046 0.5722208 0.360642430274} H974 1454 0.0 -1 1 {} H {0.543238500046 0.5323792 0.394792430274} H975 1455 0.0 -1 1 {} H {0.509588500046 0.5385708 0.398890430274} H976 1456 0.0 -1 8 {} O {0.512226660046 0.54511236 0.337078930274} O481 1457 0.0 -1 8 {} O {0.545876660046 0.52583764 0.388303930274} O482 1458 0.0 -1 8 {} O {0.492951940046 0.57876236 0.354153930274} O483 1459 0.0 -1 8 {} O {0.526601940046 0.55948764 0.371228930274} O484 1460 0.0 -1 1 {} H {0.492965400046 0.5295526 0.356749330274} H977 1461 0.0 -1 1 {} H {0.526615400046 0.5413974 0.368633530274} H978 1462 0.0 -1 1 {} H {0.512213200046 0.5632026 0.402783530274} H979 1463 0.0 -1 1 {} H {0.545863200046 0.5750474 0.390899330274} H980 1464 0.0 -1 1 {} H {0.542161700046 0.5787489 0.351558530274} H981 1465 0.0 -1 1 {} H {0.508511700046 0.5595011 0.373824330274} H982 1466 0.0 -1 1 {} H {0.530316900046 0.5450989 0.339674330274} H983 1467 0.0 -1 1 {} H {0.496666900046 0.5258511 0.385708530274} H984 1468 0.0 -1 8 {} O {0.493140380046 0.53894768 0.356701520274} O485 1469 0.0 -1 8 {} O {0.526790380046 0.53200232 0.368681340274} O486 1470 0.0 -1 8 {} O {0.512038220046 0.57259768 0.402831340274} O487 1471 0.0 -1 8 {} O {0.545688220046 0.56565232 0.390851520274} O488 1472 0.0 -1 8 {} O {0.532766620046 0.57857392 0.351606340274} O489 1473 0.0 -1 8 {} O {0.499116620046 0.55967608 0.373776520274} O490 1474 0.0 -1 8 {} O {0.539711980046 0.54492392 0.339626520274} O491 1475 0.0 -1 8 {} O {0.506061980046 0.52602608 0.385756340274} O492 1476 0.0 -1 1 {} H {0.552862400046 0.5403206 0.420063430274} H985 1477 0.0 -1 1 {} H {0.519212400046 0.5306294 0.441919430274} H986 1478 0.0 -1 1 {} H {0.519616200046 0.5739706 0.407769430274} H987 1479 0.0 -1 1 {} H {0.485966200046 0.5642794 0.454213430274} H988 1480 0.0 -1 1 {} H {0.531393700046 0.5188519 0.424844430274} H989 1481 0.0 -1 1 {} H {0.497743700046 0.5520981 0.437138430274} H990 1482 0.0 -1 1 {} H {0.541084900046 0.5525019 0.471288430274} H991 1483 0.0 -1 1 {} H {0.507434900046 0.5857481 0.458994430274} H992 1484 0.0 -1 1 {} H {0.505685100046 0.5424742 0.411867430274} H993 1485 0.0 -1 1 {} H {0.539335100046 0.5284758 0.450115430274} H994 1486 0.0 -1 1 {} H {0.499493500046 0.5761242 0.415965430274} H995 1487 0.0 -1 1 {} H {0.533143500046 0.5621258 0.446017430274} H996 1488 0.0 -1 1 {} H {0.529240100046 0.5660292 0.433040430274} H997 1489 0.0 -1 1 {} H {0.495590100046 0.5722208 0.428942430274} H998 1490 0.0 -1 1 {} H {0.543238500046 0.5323792 0.463092430274} H999 1491 0.0 -1 1 {} H {0.509588500046 0.5385708 0.467190430274} H1000 1492 0.0 -1 8 {} O {0.512226660046 0.54511236 0.405378930274} O493 1493 0.0 -1 8 {} O {0.545876660046 0.52583764 0.456603930274} O494 1494 0.0 -1 8 {} O {0.492951940046 0.57876236 0.422453930274} O495 1495 0.0 -1 8 {} O {0.526601940046 0.55948764 0.439528930274} O496 1496 0.0 -1 1 {} H {0.492965400046 0.5295526 0.425049330274} H1001 1497 0.0 -1 1 {} H {0.526615400046 0.5413974 0.436933530274} H1002 1498 0.0 -1 1 {} H {0.512213200046 0.5632026 0.471083530274} H1003 1499 0.0 -1 1 {} H {0.545863200046 0.5750474 0.459199330274} H1004 1500 0.0 -1 1 {} H {0.542161700046 0.5787489 0.419858530274} H1005 1501 0.0 -1 1 {} H {0.508511700046 0.5595011 0.442124330274} H1006 1502 0.0 -1 1 {} H {0.530316900046 0.5450989 0.407974330274} H1007 1503 0.0 -1 1 {} H {0.496666900046 0.5258511 0.454008530274} H1008 1504 0.0 -1 8 {} O {0.493140380046 0.53894768 0.425001520274} O497 1505 0.0 -1 8 {} O {0.526790380046 0.53200232 0.436981340274} O498 1506 0.0 -1 8 {} O {0.512038220046 0.57259768 0.471131340274} O499 1507 0.0 -1 8 {} O {0.545688220046 0.56565232 0.459151520274} O500 1508 0.0 -1 8 {} O {0.532766620046 0.57857392 0.419906340274} O501 1509 0.0 -1 8 {} O {0.499116620046 0.55967608 0.442076520274} O502 1510 0.0 -1 8 {} O {0.539711980046 0.54492392 0.407926520274} O503 1511 0.0 -1 8 {} O {0.506061980046 0.52602608 0.454056340274} O504 1512 0.0 -1 1 {} H {0.552862400046 0.5403206 0.488363430274} H1009 1513 0.0 -1 1 {} H {0.519212400046 0.5306294 0.510219430274} H1010 1514 0.0 -1 1 {} H {0.519616200046 0.5739706 0.476069430274} H1011 1515 0.0 -1 1 {} H {0.485966200046 0.5642794 0.522513430274} H1012 1516 0.0 -1 1 {} H {0.531393700046 0.5188519 0.493144430274} H1013 1517 0.0 -1 1 {} H {0.497743700046 0.5520981 0.505438430274} H1014 1518 0.0 -1 1 {} H {0.541084900046 0.5525019 0.539588430274} H1015 1519 0.0 -1 1 {} H {0.507434900046 0.5857481 0.527294430274} H1016 1520 0.0 -1 1 {} H {0.505685100046 0.5424742 0.480167430274} H1017 1521 0.0 -1 1 {} H {0.539335100046 0.5284758 0.518415430274} H1018 1522 0.0 -1 1 {} H {0.499493500046 0.5761242 0.484265430274} H1019 1523 0.0 -1 1 {} H {0.533143500046 0.5621258 0.514317430274} H1020 1524 0.0 -1 1 {} H {0.529240100046 0.5660292 0.501340430274} H1021 1525 0.0 -1 1 {} H {0.495590100046 0.5722208 0.497242430274} H1022 1526 0.0 -1 1 {} H {0.543238500046 0.5323792 0.531392430274} H1023 1527 0.0 -1 1 {} H {0.509588500046 0.5385708 0.535490430274} H1024 1528 0.0 -1 8 {} O {0.512226660046 0.54511236 0.473678930274} O505 1529 0.0 -1 8 {} O {0.545876660046 0.52583764 0.524903930274} O506 1530 0.0 -1 8 {} O {0.492951940046 0.57876236 0.490753930274} O507 1531 0.0 -1 8 {} O {0.526601940046 0.55948764 0.507828930274} O508 1532 0.0 -1 1 {} H {0.492965400046 0.5295526 0.493349330274} H1025 1533 0.0 -1 1 {} H {0.526615400046 0.5413974 0.505233530274} H1026 1534 0.0 -1 1 {} H {0.512213200046 0.5632026 0.539383530274} H1027 1535 0.0 -1 1 {} H {0.545863200046 0.5750474 0.527499330274} H1028 1536 0.0 -1 1 {} H {0.542161700046 0.5787489 0.488158530274} H1029 1537 0.0 -1 1 {} H {0.508511700046 0.5595011 0.510424330274} H1030 1538 0.0 -1 1 {} H {0.530316900046 0.5450989 0.476274330274} H1031 1539 0.0 -1 1 {} H {0.496666900046 0.5258511 0.522308530274} H1032 1540 0.0 -1 8 {} O {0.493140380046 0.53894768 0.493301520274} O509 1541 0.0 -1 8 {} O {0.526790380046 0.53200232 0.505281340274} O510 1542 0.0 -1 8 {} O {0.512038220046 0.57259768 0.539431340274} O511 1543 0.0 -1 8 {} O {0.545688220046 0.56565232 0.527451520274} O512 1544 0.0 -1 8 {} O {0.532766620046 0.57857392 0.488206340274} O513 1545 0.0 -1 8 {} O {0.499116620046 0.55967608 0.510376520274} O514 1546 0.0 -1 8 {} O {0.539711980046 0.54492392 0.476226520274} O515 1547 0.0 -1 8 {} O {0.506061980046 0.52602608 0.522356340274} O516 1548 0.0 -1 1 {} H {0.552862400046 0.5403206 0.556663430274} H1033 1549 0.0 -1 1 {} H {0.519212400046 0.5306294 0.578519430274} H1034 1550 0.0 -1 1 {} H {0.519616200046 0.5739706 0.544369430274} H1035 1551 0.0 -1 1 {} H {0.485966200046 0.5642794 0.590813430274} H1036 1552 0.0 -1 1 {} H {0.531393700046 0.5188519 0.561444430274} H1037 1553 0.0 -1 1 {} H {0.497743700046 0.5520981 0.573738430274} H1038 1554 0.0 -1 1 {} H {0.541084900046 0.5525019 0.607888430274} H1039 1555 0.0 -1 1 {} H {0.507434900046 0.5857481 0.595594430274} H1040 1556 0.0 -1 1 {} H {0.505685100046 0.5424742 0.548467430274} H1041 1557 0.0 -1 1 {} H {0.539335100046 0.5284758 0.586715430274} H1042 1558 0.0 -1 1 {} H {0.499493500046 0.5761242 0.552565430274} H1043 1559 0.0 -1 1 {} H {0.533143500046 0.5621258 0.582617430274} H1044 1560 0.0 -1 1 {} H {0.529240100046 0.5660292 0.569640430274} H1045 1561 0.0 -1 1 {} H {0.495590100046 0.5722208 0.565542430274} H1046 1562 0.0 -1 1 {} H {0.543238500046 0.5323792 0.599692430274} H1047 1563 0.0 -1 1 {} H {0.509588500046 0.5385708 0.603790430274} H1048 1564 0.0 -1 8 {} O {0.512226660046 0.54511236 0.541978930274} O517 1565 0.0 -1 8 {} O {0.545876660046 0.52583764 0.593203930274} O518 1566 0.0 -1 8 {} O {0.492951940046 0.57876236 0.559053930274} O519 1567 0.0 -1 8 {} O {0.526601940046 0.55948764 0.576128930274} O520 1568 0.0 -1 1 {} H {0.492965400046 0.5295526 0.561649330274} H1049 1569 0.0 -1 1 {} H {0.526615400046 0.5413974 0.573533530274} H1050 1570 0.0 -1 1 {} H {0.512213200046 0.5632026 0.607683530274} H1051 1571 0.0 -1 1 {} H {0.545863200046 0.5750474 0.595799330274} H1052 1572 0.0 -1 1 {} H {0.542161700046 0.5787489 0.556458530274} H1053 1573 0.0 -1 1 {} H {0.508511700046 0.5595011 0.578724330274} H1054 1574 0.0 -1 1 {} H {0.530316900046 0.5450989 0.544574330274} H1055 1575 0.0 -1 1 {} H {0.496666900046 0.5258511 0.590608530274} H1056 1576 0.0 -1 8 {} O {0.493140380046 0.53894768 0.561601520274} O521 1577 0.0 -1 8 {} O {0.526790380046 0.53200232 0.573581340274} O522 1578 0.0 -1 8 {} O {0.512038220046 0.57259768 0.607731340274} O523 1579 0.0 -1 8 {} O {0.545688220046 0.56565232 0.595751520274} O524 1580 0.0 -1 8 {} O {0.532766620046 0.57857392 0.556506340274} O525 1581 0.0 -1 8 {} O {0.499116620046 0.55967608 0.578676520274} O526 1582 0.0 -1 8 {} O {0.539711980046 0.54492392 0.544526520274} O527 1583 0.0 -1 8 {} O {0.506061980046 0.52602608 0.590656340274} O528 1584 0.0 -1 1 {} H {0.552862400046 0.6076206 0.351763430274} H1057 1585 0.0 -1 1 {} H {0.519212400046 0.5979294 0.373619430274} H1058 1586 0.0 -1 1 {} H {0.519616200046 0.6412706 0.339469430274} H1059 1587 0.0 -1 1 {} H {0.485966200046 0.6315794 0.385913430274} H1060 1588 0.0 -1 1 {} H {0.531393700046 0.5861519 0.356544430274} H1061 1589 0.0 -1 1 {} H {0.497743700046 0.6193981 0.368838430274} H1062 1590 0.0 -1 1 {} H {0.541084900046 0.6198019 0.402988430274} H1063 1591 0.0 -1 1 {} H {0.507434900046 0.6530481 0.390694430274} H1064 1592 0.0 -1 1 {} H {0.505685100046 0.6097742 0.343567430274} H1065 1593 0.0 -1 1 {} H {0.539335100046 0.5957758 0.381815430274} H1066 1594 0.0 -1 1 {} H {0.499493500046 0.6434242 0.347665430274} H1067 1595 0.0 -1 1 {} H {0.533143500046 0.6294258 0.377717430274} H1068 1596 0.0 -1 1 {} H {0.529240100046 0.6333292 0.364740430274} H1069 1597 0.0 -1 1 {} H {0.495590100046 0.6395208 0.360642430274} H1070 1598 0.0 -1 1 {} H {0.543238500046 0.5996792 0.394792430274} H1071 1599 0.0 -1 1 {} H {0.509588500046 0.6058708 0.398890430274} H1072 1600 0.0 -1 8 {} O {0.512226660046 0.61241236 0.337078930274} O529 1601 0.0 -1 8 {} O {0.545876660046 0.59313764 0.388303930274} O530 1602 0.0 -1 8 {} O {0.492951940046 0.64606236 0.354153930274} O531 1603 0.0 -1 8 {} O {0.526601940046 0.62678764 0.371228930274} O532 1604 0.0 -1 1 {} H {0.492965400046 0.5968526 0.356749330274} H1073 1605 0.0 -1 1 {} H {0.526615400046 0.6086974 0.368633530274} H1074 1606 0.0 -1 1 {} H {0.512213200046 0.6305026 0.402783530274} H1075 1607 0.0 -1 1 {} H {0.545863200046 0.6423474 0.390899330274} H1076 1608 0.0 -1 1 {} H {0.542161700046 0.6460489 0.351558530274} H1077 1609 0.0 -1 1 {} H {0.508511700046 0.6268011 0.373824330274} H1078 1610 0.0 -1 1 {} H {0.530316900046 0.6123989 0.339674330274} H1079 1611 0.0 -1 1 {} H {0.496666900046 0.5931511 0.385708530274} H1080 1612 0.0 -1 8 {} O {0.493140380046 0.60624768 0.356701520274} O533 1613 0.0 -1 8 {} O {0.526790380046 0.59930232 0.368681340274} O534 1614 0.0 -1 8 {} O {0.512038220046 0.63989768 0.402831340274} O535 1615 0.0 -1 8 {} O {0.545688220046 0.63295232 0.390851520274} O536 1616 0.0 -1 8 {} O {0.532766620046 0.64587392 0.351606340274} O537 1617 0.0 -1 8 {} O {0.499116620046 0.62697608 0.373776520274} O538 1618 0.0 -1 8 {} O {0.539711980046 0.61222392 0.339626520274} O539 1619 0.0 -1 8 {} O {0.506061980046 0.59332608 0.385756340274} O540 1620 0.0 -1 1 {} H {0.552862400046 0.6076206 0.420063430274} H1081 1621 0.0 -1 1 {} H {0.519212400046 0.5979294 0.441919430274} H1082 1622 0.0 -1 1 {} H {0.519616200046 0.6412706 0.407769430274} H1083 1623 0.0 -1 1 {} H {0.485966200046 0.6315794 0.454213430274} H1084 1624 0.0 -1 1 {} H {0.531393700046 0.5861519 0.424844430274} H1085 1625 0.0 -1 1 {} H {0.497743700046 0.6193981 0.437138430274} H1086 1626 0.0 -1 1 {} H {0.541084900046 0.6198019 0.471288430274} H1087 1627 0.0 -1 1 {} H {0.507434900046 0.6530481 0.458994430274} H1088 1628 0.0 -1 1 {} H {0.505685100046 0.6097742 0.411867430274} H1089 1629 0.0 -1 1 {} H {0.539335100046 0.5957758 0.450115430274} H1090 1630 0.0 -1 1 {} H {0.499493500046 0.6434242 0.415965430274} H1091 1631 0.0 -1 1 {} H {0.533143500046 0.6294258 0.446017430274} H1092 1632 0.0 -1 1 {} H {0.529240100046 0.6333292 0.433040430274} H1093 1633 0.0 -1 1 {} H {0.495590100046 0.6395208 0.428942430274} H1094 1634 0.0 -1 1 {} H {0.543238500046 0.5996792 0.463092430274} H1095 1635 0.0 -1 1 {} H {0.509588500046 0.6058708 0.467190430274} H1096 1636 0.0 -1 8 {} O {0.512226660046 0.61241236 0.405378930274} O541 1637 0.0 -1 8 {} O {0.545876660046 0.59313764 0.456603930274} O542 1638 0.0 -1 8 {} O {0.492951940046 0.64606236 0.422453930274} O543 1639 0.0 -1 8 {} O {0.526601940046 0.62678764 0.439528930274} O544 1640 0.0 -1 1 {} H {0.492965400046 0.5968526 0.425049330274} H1097 1641 0.0 -1 1 {} H {0.526615400046 0.6086974 0.436933530274} H1098 1642 0.0 -1 1 {} H {0.512213200046 0.6305026 0.471083530274} H1099 1643 0.0 -1 1 {} H {0.545863200046 0.6423474 0.459199330274} H1100 1644 0.0 -1 1 {} H {0.542161700046 0.6460489 0.419858530274} H1101 1645 0.0 -1 1 {} H {0.508511700046 0.6268011 0.442124330274} H1102 1646 0.0 -1 1 {} H {0.530316900046 0.6123989 0.407974330274} H1103 1647 0.0 -1 1 {} H {0.496666900046 0.5931511 0.454008530274} H1104 1648 0.0 -1 8 {} O {0.493140380046 0.60624768 0.425001520274} O545 1649 0.0 -1 8 {} O {0.526790380046 0.59930232 0.436981340274} O546 1650 0.0 -1 8 {} O {0.512038220046 0.63989768 0.471131340274} O547 1651 0.0 -1 8 {} O {0.545688220046 0.63295232 0.459151520274} O548 1652 0.0 -1 8 {} O {0.532766620046 0.64587392 0.419906340274} O549 1653 0.0 -1 8 {} O {0.499116620046 0.62697608 0.442076520274} O550 1654 0.0 -1 8 {} O {0.539711980046 0.61222392 0.407926520274} O551 1655 0.0 -1 8 {} O {0.506061980046 0.59332608 0.454056340274} O552 1656 0.0 -1 1 {} H {0.552862400046 0.6076206 0.488363430274} H1105 1657 0.0 -1 1 {} H {0.519212400046 0.5979294 0.510219430274} H1106 1658 0.0 -1 1 {} H {0.519616200046 0.6412706 0.476069430274} H1107 1659 0.0 -1 1 {} H {0.485966200046 0.6315794 0.522513430274} H1108 1660 0.0 -1 1 {} H {0.531393700046 0.5861519 0.493144430274} H1109 1661 0.0 -1 1 {} H {0.497743700046 0.6193981 0.505438430274} H1110 1662 0.0 -1 1 {} H {0.541084900046 0.6198019 0.539588430274} H1111 1663 0.0 -1 1 {} H {0.507434900046 0.6530481 0.527294430274} H1112 1664 0.0 -1 1 {} H {0.505685100046 0.6097742 0.480167430274} H1113 1665 0.0 -1 1 {} H {0.539335100046 0.5957758 0.518415430274} H1114 1666 0.0 -1 1 {} H {0.499493500046 0.6434242 0.484265430274} H1115 1667 0.0 -1 1 {} H {0.533143500046 0.6294258 0.514317430274} H1116 1668 0.0 -1 1 {} H {0.529240100046 0.6333292 0.501340430274} H1117 1669 0.0 -1 1 {} H {0.495590100046 0.6395208 0.497242430274} H1118 1670 0.0 -1 1 {} H {0.543238500046 0.5996792 0.531392430274} H1119 1671 0.0 -1 1 {} H {0.509588500046 0.6058708 0.535490430274} H1120 1672 0.0 -1 8 {} O {0.512226660046 0.61241236 0.473678930274} O553 1673 0.0 -1 8 {} O {0.545876660046 0.59313764 0.524903930274} O554 1674 0.0 -1 8 {} O {0.492951940046 0.64606236 0.490753930274} O555 1675 0.0 -1 8 {} O {0.526601940046 0.62678764 0.507828930274} O556 1676 0.0 -1 1 {} H {0.492965400046 0.5968526 0.493349330274} H1121 1677 0.0 -1 1 {} H {0.526615400046 0.6086974 0.505233530274} H1122 1678 0.0 -1 1 {} H {0.512213200046 0.6305026 0.539383530274} H1123 1679 0.0 -1 1 {} H {0.545863200046 0.6423474 0.527499330274} H1124 1680 0.0 -1 1 {} H {0.542161700046 0.6460489 0.488158530274} H1125 1681 0.0 -1 1 {} H {0.508511700046 0.6268011 0.510424330274} H1126 1682 0.0 -1 1 {} H {0.530316900046 0.6123989 0.476274330274} H1127 1683 0.0 -1 1 {} H {0.496666900046 0.5931511 0.522308530274} H1128 1684 0.0 -1 8 {} O {0.493140380046 0.60624768 0.493301520274} O557 1685 0.0 -1 8 {} O {0.526790380046 0.59930232 0.505281340274} O558 1686 0.0 -1 8 {} O {0.512038220046 0.63989768 0.539431340274} O559 1687 0.0 -1 8 {} O {0.545688220046 0.63295232 0.527451520274} O560 1688 0.0 -1 8 {} O {0.532766620046 0.64587392 0.488206340274} O561 1689 0.0 -1 8 {} O {0.499116620046 0.62697608 0.510376520274} O562 1690 0.0 -1 8 {} O {0.539711980046 0.61222392 0.476226520274} O563 1691 0.0 -1 8 {} O {0.506061980046 0.59332608 0.522356340274} O564 1692 0.0 -1 1 {} H {0.552862400046 0.6076206 0.556663430274} H1129 1693 0.0 -1 1 {} H {0.519212400046 0.5979294 0.578519430274} H1130 1694 0.0 -1 1 {} H {0.519616200046 0.6412706 0.544369430274} H1131 1695 0.0 -1 1 {} H {0.485966200046 0.6315794 0.590813430274} H1132 1696 0.0 -1 1 {} H {0.531393700046 0.5861519 0.561444430274} H1133 1697 0.0 -1 1 {} H {0.497743700046 0.6193981 0.573738430274} H1134 1698 0.0 -1 1 {} H {0.541084900046 0.6198019 0.607888430274} H1135 1699 0.0 -1 1 {} H {0.507434900046 0.6530481 0.595594430274} H1136 1700 0.0 -1 1 {} H {0.505685100046 0.6097742 0.548467430274} H1137 1701 0.0 -1 1 {} H {0.539335100046 0.5957758 0.586715430274} H1138 1702 0.0 -1 1 {} H {0.499493500046 0.6434242 0.552565430274} H1139 1703 0.0 -1 1 {} H {0.533143500046 0.6294258 0.582617430274} H1140 1704 0.0 -1 1 {} H {0.529240100046 0.6333292 0.569640430274} H1141 1705 0.0 -1 1 {} H {0.495590100046 0.6395208 0.565542430274} H1142 1706 0.0 -1 1 {} H {0.543238500046 0.5996792 0.599692430274} H1143 1707 0.0 -1 1 {} H {0.509588500046 0.6058708 0.603790430274} H1144 1708 0.0 -1 8 {} O {0.512226660046 0.61241236 0.541978930274} O565 1709 0.0 -1 8 {} O {0.545876660046 0.59313764 0.593203930274} O566 1710 0.0 -1 8 {} O {0.492951940046 0.64606236 0.559053930274} O567 1711 0.0 -1 8 {} O {0.526601940046 0.62678764 0.576128930274} O568 1712 0.0 -1 1 {} H {0.492965400046 0.5968526 0.561649330274} H1145 1713 0.0 -1 1 {} H {0.526615400046 0.6086974 0.573533530274} H1146 1714 0.0 -1 1 {} H {0.512213200046 0.6305026 0.607683530274} H1147 1715 0.0 -1 1 {} H {0.545863200046 0.6423474 0.595799330274} H1148 1716 0.0 -1 1 {} H {0.542161700046 0.6460489 0.556458530274} H1149 1717 0.0 -1 1 {} H {0.508511700046 0.6268011 0.578724330274} H1150 1718 0.0 -1 1 {} H {0.530316900046 0.6123989 0.544574330274} H1151 1719 0.0 -1 1 {} H {0.496666900046 0.5931511 0.590608530274} H1152 1720 0.0 -1 8 {} O {0.493140380046 0.60624768 0.561601520274} O569 1721 0.0 -1 8 {} O {0.526790380046 0.59930232 0.573581340274} O570 1722 0.0 -1 8 {} O {0.512038220046 0.63989768 0.607731340274} O571 1723 0.0 -1 8 {} O {0.545688220046 0.63295232 0.595751520274} O572 1724 0.0 -1 8 {} O {0.532766620046 0.64587392 0.556506340274} O573 1725 0.0 -1 8 {} O {0.499116620046 0.62697608 0.578676520274} O574 1726 0.0 -1 8 {} O {0.539711980046 0.61222392 0.544526520274} O575 1727 0.0 -1 8 {} O {0.506061980046 0.59332608 0.590656340274} O576 1728 0.0 -1 1 {} H {0.620162400046 0.4057206 0.351763430274} H1153 1729 0.0 -1 1 {} H {0.586512400046 0.3960294 0.373619430274} H1154 1730 0.0 -1 1 {} H {0.586916200046 0.4393706 0.339469430274} H1155 1731 0.0 -1 1 {} H {0.553266200046 0.4296794 0.385913430274} H1156 1732 0.0 -1 1 {} H {0.598693700046 0.3842519 0.356544430274} H1157 1733 0.0 -1 1 {} H {0.565043700046 0.4174981 0.368838430274} H1158 1734 0.0 -1 1 {} H {0.608384900046 0.4179019 0.402988430274} H1159 1735 0.0 -1 1 {} H {0.574734900046 0.4511481 0.390694430274} H1160 1736 0.0 -1 1 {} H {0.572985100046 0.4078742 0.343567430274} H1161 1737 0.0 -1 1 {} H {0.606635100046 0.3938758 0.381815430274} H1162 1738 0.0 -1 1 {} H {0.566793500046 0.4415242 0.347665430274} H1163 1739 0.0 -1 1 {} H {0.600443500046 0.4275258 0.377717430274} H1164 1740 0.0 -1 1 {} H {0.596540100046 0.4314292 0.364740430274} H1165 1741 0.0 -1 1 {} H {0.562890100046 0.4376208 0.360642430274} H1166 1742 0.0 -1 1 {} H {0.610538500046 0.3977792 0.394792430274} H1167 1743 0.0 -1 1 {} H {0.576888500046 0.4039708 0.398890430274} H1168 1744 0.0 -1 8 {} O {0.579526660046 0.41051236 0.337078930274} O577 1745 0.0 -1 8 {} O {0.613176660046 0.39123764 0.388303930274} O578 1746 0.0 -1 8 {} O {0.560251940046 0.44416236 0.354153930274} O579 1747 0.0 -1 8 {} O {0.593901940046 0.42488764 0.371228930274} O580 1748 0.0 -1 1 {} H {0.560265400046 0.3949526 0.356749330274} H1169 1749 0.0 -1 1 {} H {0.593915400046 0.4067974 0.368633530274} H1170 1750 0.0 -1 1 {} H {0.579513200046 0.4286026 0.402783530274} H1171 1751 0.0 -1 1 {} H {0.613163200046 0.4404474 0.390899330274} H1172 1752 0.0 -1 1 {} H {0.609461700046 0.4441489 0.351558530274} H1173 1753 0.0 -1 1 {} H {0.575811700046 0.4249011 0.373824330274} H1174 1754 0.0 -1 1 {} H {0.597616900046 0.4104989 0.339674330274} H1175 1755 0.0 -1 1 {} H {0.563966900046 0.3912511 0.385708530274} H1176 1756 0.0 -1 8 {} O {0.560440380046 0.40434768 0.356701520274} O581 1757 0.0 -1 8 {} O {0.594090380046 0.39740232 0.368681340274} O582 1758 0.0 -1 8 {} O {0.579338220046 0.43799768 0.402831340274} O583 1759 0.0 -1 8 {} O {0.612988220046 0.43105232 0.390851520274} O584 1760 0.0 -1 8 {} O {0.600066620046 0.44397392 0.351606340274} O585 1761 0.0 -1 8 {} O {0.566416620046 0.42507608 0.373776520274} O586 1762 0.0 -1 8 {} O {0.607011980046 0.41032392 0.339626520274} O587 1763 0.0 -1 8 {} O {0.573361980046 0.39142608 0.385756340274} O588 1764 0.0 -1 1 {} H {0.620162400046 0.4057206 0.420063430274} H1177 1765 0.0 -1 1 {} H {0.586512400046 0.3960294 0.441919430274} H1178 1766 0.0 -1 1 {} H {0.586916200046 0.4393706 0.407769430274} H1179 1767 0.0 -1 1 {} H {0.553266200046 0.4296794 0.454213430274} H1180 1768 0.0 -1 1 {} H {0.598693700046 0.3842519 0.424844430274} H1181 1769 0.0 -1 1 {} H {0.565043700046 0.4174981 0.437138430274} H1182 1770 0.0 -1 1 {} H {0.608384900046 0.4179019 0.471288430274} H1183 1771 0.0 -1 1 {} H {0.574734900046 0.4511481 0.458994430274} H1184 1772 0.0 -1 1 {} H {0.572985100046 0.4078742 0.411867430274} H1185 1773 0.0 -1 1 {} H {0.606635100046 0.3938758 0.450115430274} H1186 1774 0.0 -1 1 {} H {0.566793500046 0.4415242 0.415965430274} H1187 1775 0.0 -1 1 {} H {0.600443500046 0.4275258 0.446017430274} H1188 1776 0.0 -1 1 {} H {0.596540100046 0.4314292 0.433040430274} H1189 1777 0.0 -1 1 {} H {0.562890100046 0.4376208 0.428942430274} H1190 1778 0.0 -1 1 {} H {0.610538500046 0.3977792 0.463092430274} H1191 1779 0.0 -1 1 {} H {0.576888500046 0.4039708 0.467190430274} H1192 1780 0.0 -1 8 {} O {0.579526660046 0.41051236 0.405378930274} O589 1781 0.0 -1 8 {} O {0.613176660046 0.39123764 0.456603930274} O590 1782 0.0 -1 8 {} O {0.560251940046 0.44416236 0.422453930274} O591 1783 0.0 -1 8 {} O {0.593901940046 0.42488764 0.439528930274} O592 1784 0.0 -1 1 {} H {0.560265400046 0.3949526 0.425049330274} H1193 1785 0.0 -1 1 {} H {0.593915400046 0.4067974 0.436933530274} H1194 1786 0.0 -1 1 {} H {0.579513200046 0.4286026 0.471083530274} H1195 1787 0.0 -1 1 {} H {0.613163200046 0.4404474 0.459199330274} H1196 1788 0.0 -1 1 {} H {0.609461700046 0.4441489 0.419858530274} H1197 1789 0.0 -1 1 {} H {0.575811700046 0.4249011 0.442124330274} H1198 1790 0.0 -1 1 {} H {0.597616900046 0.4104989 0.407974330274} H1199 1791 0.0 -1 1 {} H {0.563966900046 0.3912511 0.454008530274} H1200 1792 0.0 -1 8 {} O {0.560440380046 0.40434768 0.425001520274} O593 1793 0.0 -1 8 {} O {0.594090380046 0.39740232 0.436981340274} O594 1794 0.0 -1 8 {} O {0.579338220046 0.43799768 0.471131340274} O595 1795 0.0 -1 8 {} O {0.612988220046 0.43105232 0.459151520274} O596 1796 0.0 -1 8 {} O {0.600066620046 0.44397392 0.419906340274} O597 1797 0.0 -1 8 {} O {0.566416620046 0.42507608 0.442076520274} O598 1798 0.0 -1 8 {} O {0.607011980046 0.41032392 0.407926520274} O599 1799 0.0 -1 8 {} O {0.573361980046 0.39142608 0.454056340274} O600 1800 0.0 -1 1 {} H {0.620162400046 0.4057206 0.488363430274} H1201 1801 0.0 -1 1 {} H {0.586512400046 0.3960294 0.510219430274} H1202 1802 0.0 -1 1 {} H {0.586916200046 0.4393706 0.476069430274} H1203 1803 0.0 -1 1 {} H {0.553266200046 0.4296794 0.522513430274} H1204 1804 0.0 -1 1 {} H {0.598693700046 0.3842519 0.493144430274} H1205 1805 0.0 -1 1 {} H {0.565043700046 0.4174981 0.505438430274} H1206 1806 0.0 -1 1 {} H {0.608384900046 0.4179019 0.539588430274} H1207 1807 0.0 -1 1 {} H {0.574734900046 0.4511481 0.527294430274} H1208 1808 0.0 -1 1 {} H {0.572985100046 0.4078742 0.480167430274} H1209 1809 0.0 -1 1 {} H {0.606635100046 0.3938758 0.518415430274} H1210 1810 0.0 -1 1 {} H {0.566793500046 0.4415242 0.484265430274} H1211 1811 0.0 -1 1 {} H {0.600443500046 0.4275258 0.514317430274} H1212 1812 0.0 -1 1 {} H {0.596540100046 0.4314292 0.501340430274} H1213 1813 0.0 -1 1 {} H {0.562890100046 0.4376208 0.497242430274} H1214 1814 0.0 -1 1 {} H {0.610538500046 0.3977792 0.531392430274} H1215 1815 0.0 -1 1 {} H {0.576888500046 0.4039708 0.535490430274} H1216 1816 0.0 -1 8 {} O {0.579526660046 0.41051236 0.473678930274} O601 1817 0.0 -1 8 {} O {0.613176660046 0.39123764 0.524903930274} O602 1818 0.0 -1 8 {} O {0.560251940046 0.44416236 0.490753930274} O603 1819 0.0 -1 8 {} O {0.593901940046 0.42488764 0.507828930274} O604 1820 0.0 -1 1 {} H {0.560265400046 0.3949526 0.493349330274} H1217 1821 0.0 -1 1 {} H {0.593915400046 0.4067974 0.505233530274} H1218 1822 0.0 -1 1 {} H {0.579513200046 0.4286026 0.539383530274} H1219 1823 0.0 -1 1 {} H {0.613163200046 0.4404474 0.527499330274} H1220 1824 0.0 -1 1 {} H {0.609461700046 0.4441489 0.488158530274} H1221 1825 0.0 -1 1 {} H {0.575811700046 0.4249011 0.510424330274} H1222 1826 0.0 -1 1 {} H {0.597616900046 0.4104989 0.476274330274} H1223 1827 0.0 -1 1 {} H {0.563966900046 0.3912511 0.522308530274} H1224 1828 0.0 -1 8 {} O {0.560440380046 0.40434768 0.493301520274} O605 1829 0.0 -1 8 {} O {0.594090380046 0.39740232 0.505281340274} O606 1830 0.0 -1 8 {} O {0.579338220046 0.43799768 0.539431340274} O607 1831 0.0 -1 8 {} O {0.612988220046 0.43105232 0.527451520274} O608 1832 0.0 -1 8 {} O {0.600066620046 0.44397392 0.488206340274} O609 1833 0.0 -1 8 {} O {0.566416620046 0.42507608 0.510376520274} O610 1834 0.0 -1 8 {} O {0.607011980046 0.41032392 0.476226520274} O611 1835 0.0 -1 8 {} O {0.573361980046 0.39142608 0.522356340274} O612 1836 0.0 -1 1 {} H {0.620162400046 0.4057206 0.556663430274} H1225 1837 0.0 -1 1 {} H {0.586512400046 0.3960294 0.578519430274} H1226 1838 0.0 -1 1 {} H {0.586916200046 0.4393706 0.544369430274} H1227 1839 0.0 -1 1 {} H {0.553266200046 0.4296794 0.590813430274} H1228 1840 0.0 -1 1 {} H {0.598693700046 0.3842519 0.561444430274} H1229 1841 0.0 -1 1 {} H {0.565043700046 0.4174981 0.573738430274} H1230 1842 0.0 -1 1 {} H {0.608384900046 0.4179019 0.607888430274} H1231 1843 0.0 -1 1 {} H {0.574734900046 0.4511481 0.595594430274} H1232 1844 0.0 -1 1 {} H {0.572985100046 0.4078742 0.548467430274} H1233 1845 0.0 -1 1 {} H {0.606635100046 0.3938758 0.586715430274} H1234 1846 0.0 -1 1 {} H {0.566793500046 0.4415242 0.552565430274} H1235 1847 0.0 -1 1 {} H {0.600443500046 0.4275258 0.582617430274} H1236 1848 0.0 -1 1 {} H {0.596540100046 0.4314292 0.569640430274} H1237 1849 0.0 -1 1 {} H {0.562890100046 0.4376208 0.565542430274} H1238 1850 0.0 -1 1 {} H {0.610538500046 0.3977792 0.599692430274} H1239 1851 0.0 -1 1 {} H {0.576888500046 0.4039708 0.603790430274} H1240 1852 0.0 -1 8 {} O {0.579526660046 0.41051236 0.541978930274} O613 1853 0.0 -1 8 {} O {0.613176660046 0.39123764 0.593203930274} O614 1854 0.0 -1 8 {} O {0.560251940046 0.44416236 0.559053930274} O615 1855 0.0 -1 8 {} O {0.593901940046 0.42488764 0.576128930274} O616 1856 0.0 -1 1 {} H {0.560265400046 0.3949526 0.561649330274} H1241 1857 0.0 -1 1 {} H {0.593915400046 0.4067974 0.573533530274} H1242 1858 0.0 -1 1 {} H {0.579513200046 0.4286026 0.607683530274} H1243 1859 0.0 -1 1 {} H {0.613163200046 0.4404474 0.595799330274} H1244 1860 0.0 -1 1 {} H {0.609461700046 0.4441489 0.556458530274} H1245 1861 0.0 -1 1 {} H {0.575811700046 0.4249011 0.578724330274} H1246 1862 0.0 -1 1 {} H {0.597616900046 0.4104989 0.544574330274} H1247 1863 0.0 -1 1 {} H {0.563966900046 0.3912511 0.590608530274} H1248 1864 0.0 -1 8 {} O {0.560440380046 0.40434768 0.561601520274} O617 1865 0.0 -1 8 {} O {0.594090380046 0.39740232 0.573581340274} O618 1866 0.0 -1 8 {} O {0.579338220046 0.43799768 0.607731340274} O619 1867 0.0 -1 8 {} O {0.612988220046 0.43105232 0.595751520274} O620 1868 0.0 -1 8 {} O {0.600066620046 0.44397392 0.556506340274} O621 1869 0.0 -1 8 {} O {0.566416620046 0.42507608 0.578676520274} O622 1870 0.0 -1 8 {} O {0.607011980046 0.41032392 0.544526520274} O623 1871 0.0 -1 8 {} O {0.573361980046 0.39142608 0.590656340274} O624 1872 0.0 -1 1 {} H {0.620162400046 0.4730206 0.351763430274} H1249 1873 0.0 -1 1 {} H {0.586512400046 0.4633294 0.373619430274} H1250 1874 0.0 -1 1 {} H {0.586916200046 0.5066706 0.339469430274} H1251 1875 0.0 -1 1 {} H {0.553266200046 0.4969794 0.385913430274} H1252 1876 0.0 -1 1 {} H {0.598693700046 0.4515519 0.356544430274} H1253 1877 0.0 -1 1 {} H {0.565043700046 0.4847981 0.368838430274} H1254 1878 0.0 -1 1 {} H {0.608384900046 0.4852019 0.402988430274} H1255 1879 0.0 -1 1 {} H {0.574734900046 0.5184481 0.390694430274} H1256 1880 0.0 -1 1 {} H {0.572985100046 0.4751742 0.343567430274} H1257 1881 0.0 -1 1 {} H {0.606635100046 0.4611758 0.381815430274} H1258 1882 0.0 -1 1 {} H {0.566793500046 0.5088242 0.347665430274} H1259 1883 0.0 -1 1 {} H {0.600443500046 0.4948258 0.377717430274} H1260 1884 0.0 -1 1 {} H {0.596540100046 0.4987292 0.364740430274} H1261 1885 0.0 -1 1 {} H {0.562890100046 0.5049208 0.360642430274} H1262 1886 0.0 -1 1 {} H {0.610538500046 0.4650792 0.394792430274} H1263 1887 0.0 -1 1 {} H {0.576888500046 0.4712708 0.398890430274} H1264 1888 0.0 -1 8 {} O {0.579526660046 0.47781236 0.337078930274} O625 1889 0.0 -1 8 {} O {0.613176660046 0.45853764 0.388303930274} O626 1890 0.0 -1 8 {} O {0.560251940046 0.51146236 0.354153930274} O627 1891 0.0 -1 8 {} O {0.593901940046 0.49218764 0.371228930274} O628 1892 0.0 -1 1 {} H {0.560265400046 0.4622526 0.356749330274} H1265 1893 0.0 -1 1 {} H {0.593915400046 0.4740974 0.368633530274} H1266 1894 0.0 -1 1 {} H {0.579513200046 0.4959026 0.402783530274} H1267 1895 0.0 -1 1 {} H {0.613163200046 0.5077474 0.390899330274} H1268 1896 0.0 -1 1 {} H {0.609461700046 0.5114489 0.351558530274} H1269 1897 0.0 -1 1 {} H {0.575811700046 0.4922011 0.373824330274} H1270 1898 0.0 -1 1 {} H {0.597616900046 0.4777989 0.339674330274} H1271 1899 0.0 -1 1 {} H {0.563966900046 0.4585511 0.385708530274} H1272 1900 0.0 -1 8 {} O {0.560440380046 0.47164768 0.356701520274} O629 1901 0.0 -1 8 {} O {0.594090380046 0.46470232 0.368681340274} O630 1902 0.0 -1 8 {} O {0.579338220046 0.50529768 0.402831340274} O631 1903 0.0 -1 8 {} O {0.612988220046 0.49835232 0.390851520274} O632 1904 0.0 -1 8 {} O {0.600066620046 0.51127392 0.351606340274} O633 1905 0.0 -1 8 {} O {0.566416620046 0.49237608 0.373776520274} O634 1906 0.0 -1 8 {} O {0.607011980046 0.47762392 0.339626520274} O635 1907 0.0 -1 8 {} O {0.573361980046 0.45872608 0.385756340274} O636 1908 0.0 -1 1 {} H {0.620162400046 0.4730206 0.420063430274} H1273 1909 0.0 -1 1 {} H {0.586512400046 0.4633294 0.441919430274} H1274 1910 0.0 -1 1 {} H {0.586916200046 0.5066706 0.407769430274} H1275 1911 0.0 -1 1 {} H {0.553266200046 0.4969794 0.454213430274} H1276 1912 0.0 -1 1 {} H {0.598693700046 0.4515519 0.424844430274} H1277 1913 0.0 -1 1 {} H {0.565043700046 0.4847981 0.437138430274} H1278 1914 0.0 -1 1 {} H {0.608384900046 0.4852019 0.471288430274} H1279 1915 0.0 -1 1 {} H {0.574734900046 0.5184481 0.458994430274} H1280 1916 0.0 -1 1 {} H {0.572985100046 0.4751742 0.411867430274} H1281 1917 0.0 -1 1 {} H {0.606635100046 0.4611758 0.450115430274} H1282 1918 0.0 -1 1 {} H {0.566793500046 0.5088242 0.415965430274} H1283 1919 0.0 -1 1 {} H {0.600443500046 0.4948258 0.446017430274} H1284 1920 0.0 -1 1 {} H {0.596540100046 0.4987292 0.433040430274} H1285 1921 0.0 -1 1 {} H {0.562890100046 0.5049208 0.428942430274} H1286 1922 0.0 -1 1 {} H {0.610538500046 0.4650792 0.463092430274} H1287 1923 0.0 -1 1 {} H {0.576888500046 0.4712708 0.467190430274} H1288 1924 0.0 -1 8 {} O {0.579526660046 0.47781236 0.405378930274} O637 1925 0.0 -1 8 {} O {0.613176660046 0.45853764 0.456603930274} O638 1926 0.0 -1 8 {} O {0.560251940046 0.51146236 0.422453930274} O639 1927 0.0 -1 8 {} O {0.593901940046 0.49218764 0.439528930274} O640 1928 0.0 -1 1 {} H {0.560265400046 0.4622526 0.425049330274} H1289 1929 0.0 -1 1 {} H {0.593915400046 0.4740974 0.436933530274} H1290 1930 0.0 -1 1 {} H {0.579513200046 0.4959026 0.471083530274} H1291 1931 0.0 -1 1 {} H {0.613163200046 0.5077474 0.459199330274} H1292 1932 0.0 -1 1 {} H {0.609461700046 0.5114489 0.419858530274} H1293 1933 0.0 -1 1 {} H {0.575811700046 0.4922011 0.442124330274} H1294 1934 0.0 -1 1 {} H {0.597616900046 0.4777989 0.407974330274} H1295 1935 0.0 -1 1 {} H {0.563966900046 0.4585511 0.454008530274} H1296 1936 0.0 -1 8 {} O {0.560440380046 0.47164768 0.425001520274} O641 1937 0.0 -1 8 {} O {0.594090380046 0.46470232 0.436981340274} O642 1938 0.0 -1 8 {} O {0.579338220046 0.50529768 0.471131340274} O643 1939 0.0 -1 8 {} O {0.612988220046 0.49835232 0.459151520274} O644 1940 0.0 -1 8 {} O {0.600066620046 0.51127392 0.419906340274} O645 1941 0.0 -1 8 {} O {0.566416620046 0.49237608 0.442076520274} O646 1942 0.0 -1 8 {} O {0.607011980046 0.47762392 0.407926520274} O647 1943 0.0 -1 8 {} O {0.573361980046 0.45872608 0.454056340274} O648 1944 0.0 -1 1 {} H {0.620162400046 0.4730206 0.488363430274} H1297 1945 0.0 -1 1 {} H {0.586512400046 0.4633294 0.510219430274} H1298 1946 0.0 -1 1 {} H {0.586916200046 0.5066706 0.476069430274} H1299 1947 0.0 -1 1 {} H {0.553266200046 0.4969794 0.522513430274} H1300 1948 0.0 -1 1 {} H {0.598693700046 0.4515519 0.493144430274} H1301 1949 0.0 -1 1 {} H {0.565043700046 0.4847981 0.505438430274} H1302 1950 0.0 -1 1 {} H {0.608384900046 0.4852019 0.539588430274} H1303 1951 0.0 -1 1 {} H {0.574734900046 0.5184481 0.527294430274} H1304 1952 0.0 -1 1 {} H {0.572985100046 0.4751742 0.480167430274} H1305 1953 0.0 -1 1 {} H {0.606635100046 0.4611758 0.518415430274} H1306 1954 0.0 -1 1 {} H {0.566793500046 0.5088242 0.484265430274} H1307 1955 0.0 -1 1 {} H {0.600443500046 0.4948258 0.514317430274} H1308 1956 0.0 -1 1 {} H {0.596540100046 0.4987292 0.501340430274} H1309 1957 0.0 -1 1 {} H {0.562890100046 0.5049208 0.497242430274} H1310 1958 0.0 -1 1 {} H {0.610538500046 0.4650792 0.531392430274} H1311 1959 0.0 -1 1 {} H {0.576888500046 0.4712708 0.535490430274} H1312 1960 0.0 -1 8 {} O {0.579526660046 0.47781236 0.473678930274} O649 1961 0.0 -1 8 {} O {0.613176660046 0.45853764 0.524903930274} O650 1962 0.0 -1 8 {} O {0.560251940046 0.51146236 0.490753930274} O651 1963 0.0 -1 8 {} O {0.593901940046 0.49218764 0.507828930274} O652 1964 0.0 -1 1 {} H {0.560265400046 0.4622526 0.493349330274} H1313 1965 0.0 -1 1 {} H {0.593915400046 0.4740974 0.505233530274} H1314 1966 0.0 -1 1 {} H {0.579513200046 0.4959026 0.539383530274} H1315 1967 0.0 -1 1 {} H {0.613163200046 0.5077474 0.527499330274} H1316 1968 0.0 -1 1 {} H {0.609461700046 0.5114489 0.488158530274} H1317 1969 0.0 -1 1 {} H {0.575811700046 0.4922011 0.510424330274} H1318 1970 0.0 -1 1 {} H {0.597616900046 0.4777989 0.476274330274} H1319 1971 0.0 -1 1 {} H {0.563966900046 0.4585511 0.522308530274} H1320 1972 0.0 -1 8 {} O {0.560440380046 0.47164768 0.493301520274} O653 1973 0.0 -1 8 {} O {0.594090380046 0.46470232 0.505281340274} O654 1974 0.0 -1 8 {} O {0.579338220046 0.50529768 0.539431340274} O655 1975 0.0 -1 8 {} O {0.612988220046 0.49835232 0.527451520274} O656 1976 0.0 -1 8 {} O {0.600066620046 0.51127392 0.488206340274} O657 1977 0.0 -1 8 {} O {0.566416620046 0.49237608 0.510376520274} O658 1978 0.0 -1 8 {} O {0.607011980046 0.47762392 0.476226520274} O659 1979 0.0 -1 8 {} O {0.573361980046 0.45872608 0.522356340274} O660 1980 0.0 -1 1 {} H {0.620162400046 0.4730206 0.556663430274} H1321 1981 0.0 -1 1 {} H {0.586512400046 0.4633294 0.578519430274} H1322 1982 0.0 -1 1 {} H {0.586916200046 0.5066706 0.544369430274} H1323 1983 0.0 -1 1 {} H {0.553266200046 0.4969794 0.590813430274} H1324 1984 0.0 -1 1 {} H {0.598693700046 0.4515519 0.561444430274} H1325 1985 0.0 -1 1 {} H {0.565043700046 0.4847981 0.573738430274} H1326 1986 0.0 -1 1 {} H {0.608384900046 0.4852019 0.607888430274} H1327 1987 0.0 -1 1 {} H {0.574734900046 0.5184481 0.595594430274} H1328 1988 0.0 -1 1 {} H {0.572985100046 0.4751742 0.548467430274} H1329 1989 0.0 -1 1 {} H {0.606635100046 0.4611758 0.586715430274} H1330 1990 0.0 -1 1 {} H {0.566793500046 0.5088242 0.552565430274} H1331 1991 0.0 -1 1 {} H {0.600443500046 0.4948258 0.582617430274} H1332 1992 0.0 -1 1 {} H {0.596540100046 0.4987292 0.569640430274} H1333 1993 0.0 -1 1 {} H {0.562890100046 0.5049208 0.565542430274} H1334 1994 0.0 -1 1 {} H {0.610538500046 0.4650792 0.599692430274} H1335 1995 0.0 -1 1 {} H {0.576888500046 0.4712708 0.603790430274} H1336 1996 0.0 -1 8 {} O {0.579526660046 0.47781236 0.541978930274} O661 1997 0.0 -1 8 {} O {0.613176660046 0.45853764 0.593203930274} O662 1998 0.0 -1 8 {} O {0.560251940046 0.51146236 0.559053930274} O663 1999 0.0 -1 8 {} O {0.593901940046 0.49218764 0.576128930274} O664 2000 0.0 -1 1 {} H {0.560265400046 0.4622526 0.561649330274} H1337 2001 0.0 -1 1 {} H {0.593915400046 0.4740974 0.573533530274} H1338 2002 0.0 -1 1 {} H {0.579513200046 0.4959026 0.607683530274} H1339 2003 0.0 -1 1 {} H {0.613163200046 0.5077474 0.595799330274} H1340 2004 0.0 -1 1 {} H {0.609461700046 0.5114489 0.556458530274} H1341 2005 0.0 -1 1 {} H {0.575811700046 0.4922011 0.578724330274} H1342 2006 0.0 -1 1 {} H {0.597616900046 0.4777989 0.544574330274} H1343 2007 0.0 -1 1 {} H {0.563966900046 0.4585511 0.590608530274} H1344 2008 0.0 -1 8 {} O {0.560440380046 0.47164768 0.561601520274} O665 2009 0.0 -1 8 {} O {0.594090380046 0.46470232 0.573581340274} O666 2010 0.0 -1 8 {} O {0.579338220046 0.50529768 0.607731340274} O667 2011 0.0 -1 8 {} O {0.612988220046 0.49835232 0.595751520274} O668 2012 0.0 -1 8 {} O {0.600066620046 0.51127392 0.556506340274} O669 2013 0.0 -1 8 {} O {0.566416620046 0.49237608 0.578676520274} O670 2014 0.0 -1 8 {} O {0.607011980046 0.47762392 0.544526520274} O671 2015 0.0 -1 8 {} O {0.573361980046 0.45872608 0.590656340274} O672 2016 0.0 -1 1 {} H {0.620162400046 0.5403206 0.351763430274} H1345 2017 0.0 -1 1 {} H {0.586512400046 0.5306294 0.373619430274} H1346 2018 0.0 -1 1 {} H {0.586916200046 0.5739706 0.339469430274} H1347 2019 0.0 -1 1 {} H {0.553266200046 0.5642794 0.385913430274} H1348 2020 0.0 -1 1 {} H {0.598693700046 0.5188519 0.356544430274} H1349 2021 0.0 -1 1 {} H {0.565043700046 0.5520981 0.368838430274} H1350 2022 0.0 -1 1 {} H {0.608384900046 0.5525019 0.402988430274} H1351 2023 0.0 -1 1 {} H {0.574734900046 0.5857481 0.390694430274} H1352 2024 0.0 -1 1 {} H {0.572985100046 0.5424742 0.343567430274} H1353 2025 0.0 -1 1 {} H {0.606635100046 0.5284758 0.381815430274} H1354 2026 0.0 -1 1 {} H {0.566793500046 0.5761242 0.347665430274} H1355 2027 0.0 -1 1 {} H {0.600443500046 0.5621258 0.377717430274} H1356 2028 0.0 -1 1 {} H {0.596540100046 0.5660292 0.364740430274} H1357 2029 0.0 -1 1 {} H {0.562890100046 0.5722208 0.360642430274} H1358 2030 0.0 -1 1 {} H {0.610538500046 0.5323792 0.394792430274} H1359 2031 0.0 -1 1 {} H {0.576888500046 0.5385708 0.398890430274} H1360 2032 0.0 -1 8 {} O {0.579526660046 0.54511236 0.337078930274} O673 2033 0.0 -1 8 {} O {0.613176660046 0.52583764 0.388303930274} O674 2034 0.0 -1 8 {} O {0.560251940046 0.57876236 0.354153930274} O675 2035 0.0 -1 8 {} O {0.593901940046 0.55948764 0.371228930274} O676 2036 0.0 -1 1 {} H {0.560265400046 0.5295526 0.356749330274} H1361 2037 0.0 -1 1 {} H {0.593915400046 0.5413974 0.368633530274} H1362 2038 0.0 -1 1 {} H {0.579513200046 0.5632026 0.402783530274} H1363 2039 0.0 -1 1 {} H {0.613163200046 0.5750474 0.390899330274} H1364 2040 0.0 -1 1 {} H {0.609461700046 0.5787489 0.351558530274} H1365 2041 0.0 -1 1 {} H {0.575811700046 0.5595011 0.373824330274} H1366 2042 0.0 -1 1 {} H {0.597616900046 0.5450989 0.339674330274} H1367 2043 0.0 -1 1 {} H {0.563966900046 0.5258511 0.385708530274} H1368 2044 0.0 -1 8 {} O {0.560440380046 0.53894768 0.356701520274} O677 2045 0.0 -1 8 {} O {0.594090380046 0.53200232 0.368681340274} O678 2046 0.0 -1 8 {} O {0.579338220046 0.57259768 0.402831340274} O679 2047 0.0 -1 8 {} O {0.612988220046 0.56565232 0.390851520274} O680 2048 0.0 -1 8 {} O {0.600066620046 0.57857392 0.351606340274} O681 2049 0.0 -1 8 {} O {0.566416620046 0.55967608 0.373776520274} O682 2050 0.0 -1 8 {} O {0.607011980046 0.54492392 0.339626520274} O683 2051 0.0 -1 8 {} O {0.573361980046 0.52602608 0.385756340274} O684 2052 0.0 -1 1 {} H {0.620162400046 0.5403206 0.420063430274} H1369 2053 0.0 -1 1 {} H {0.586512400046 0.5306294 0.441919430274} H1370 2054 0.0 -1 1 {} H {0.586916200046 0.5739706 0.407769430274} H1371 2055 0.0 -1 1 {} H {0.553266200046 0.5642794 0.454213430274} H1372 2056 0.0 -1 1 {} H {0.598693700046 0.5188519 0.424844430274} H1373 2057 0.0 -1 1 {} H {0.565043700046 0.5520981 0.437138430274} H1374 2058 0.0 -1 1 {} H {0.608384900046 0.5525019 0.471288430274} H1375 2059 0.0 -1 1 {} H {0.574734900046 0.5857481 0.458994430274} H1376 2060 0.0 -1 1 {} H {0.572985100046 0.5424742 0.411867430274} H1377 2061 0.0 -1 1 {} H {0.606635100046 0.5284758 0.450115430274} H1378 2062 0.0 -1 1 {} H {0.566793500046 0.5761242 0.415965430274} H1379 2063 0.0 -1 1 {} H {0.600443500046 0.5621258 0.446017430274} H1380 2064 0.0 -1 1 {} H {0.596540100046 0.5660292 0.433040430274} H1381 2065 0.0 -1 1 {} H {0.562890100046 0.5722208 0.428942430274} H1382 2066 0.0 -1 1 {} H {0.610538500046 0.5323792 0.463092430274} H1383 2067 0.0 -1 1 {} H {0.576888500046 0.5385708 0.467190430274} H1384 2068 0.0 -1 8 {} O {0.579526660046 0.54511236 0.405378930274} O685 2069 0.0 -1 8 {} O {0.613176660046 0.52583764 0.456603930274} O686 2070 0.0 -1 8 {} O {0.560251940046 0.57876236 0.422453930274} O687 2071 0.0 -1 8 {} O {0.593901940046 0.55948764 0.439528930274} O688 2072 0.0 -1 1 {} H {0.560265400046 0.5295526 0.425049330274} H1385 2073 0.0 -1 1 {} H {0.593915400046 0.5413974 0.436933530274} H1386 2074 0.0 -1 1 {} H {0.579513200046 0.5632026 0.471083530274} H1387 2075 0.0 -1 1 {} H {0.613163200046 0.5750474 0.459199330274} H1388 2076 0.0 -1 1 {} H {0.609461700046 0.5787489 0.419858530274} H1389 2077 0.0 -1 1 {} H {0.575811700046 0.5595011 0.442124330274} H1390 2078 0.0 -1 1 {} H {0.597616900046 0.5450989 0.407974330274} H1391 2079 0.0 -1 1 {} H {0.563966900046 0.5258511 0.454008530274} H1392 2080 0.0 -1 8 {} O {0.560440380046 0.53894768 0.425001520274} O689 2081 0.0 -1 8 {} O {0.594090380046 0.53200232 0.436981340274} O690 2082 0.0 -1 8 {} O {0.579338220046 0.57259768 0.471131340274} O691 2083 0.0 -1 8 {} O {0.612988220046 0.56565232 0.459151520274} O692 2084 0.0 -1 8 {} O {0.600066620046 0.57857392 0.419906340274} O693 2085 0.0 -1 8 {} O {0.566416620046 0.55967608 0.442076520274} O694 2086 0.0 -1 8 {} O {0.607011980046 0.54492392 0.407926520274} O695 2087 0.0 -1 8 {} O {0.573361980046 0.52602608 0.454056340274} O696 2088 0.0 -1 1 {} H {0.620162400046 0.5403206 0.488363430274} H1393 2089 0.0 -1 1 {} H {0.586512400046 0.5306294 0.510219430274} H1394 2090 0.0 -1 1 {} H {0.586916200046 0.5739706 0.476069430274} H1395 2091 0.0 -1 1 {} H {0.553266200046 0.5642794 0.522513430274} H1396 2092 0.0 -1 1 {} H {0.598693700046 0.5188519 0.493144430274} H1397 2093 0.0 -1 1 {} H {0.565043700046 0.5520981 0.505438430274} H1398 2094 0.0 -1 1 {} H {0.608384900046 0.5525019 0.539588430274} H1399 2095 0.0 -1 1 {} H {0.574734900046 0.5857481 0.527294430274} H1400 2096 0.0 -1 1 {} H {0.572985100046 0.5424742 0.480167430274} H1401 2097 0.0 -1 1 {} H {0.606635100046 0.5284758 0.518415430274} H1402 2098 0.0 -1 1 {} H {0.566793500046 0.5761242 0.484265430274} H1403 2099 0.0 -1 1 {} H {0.600443500046 0.5621258 0.514317430274} H1404 2100 0.0 -1 1 {} H {0.596540100046 0.5660292 0.501340430274} H1405 2101 0.0 -1 1 {} H {0.562890100046 0.5722208 0.497242430274} H1406 2102 0.0 -1 1 {} H {0.610538500046 0.5323792 0.531392430274} H1407 2103 0.0 -1 1 {} H {0.576888500046 0.5385708 0.535490430274} H1408 2104 0.0 -1 8 {} O {0.579526660046 0.54511236 0.473678930274} O697 2105 0.0 -1 8 {} O {0.613176660046 0.52583764 0.524903930274} O698 2106 0.0 -1 8 {} O {0.560251940046 0.57876236 0.490753930274} O699 2107 0.0 -1 8 {} O {0.593901940046 0.55948764 0.507828930274} O700 2108 0.0 -1 1 {} H {0.560265400046 0.5295526 0.493349330274} H1409 2109 0.0 -1 1 {} H {0.593915400046 0.5413974 0.505233530274} H1410 2110 0.0 -1 1 {} H {0.579513200046 0.5632026 0.539383530274} H1411 2111 0.0 -1 1 {} H {0.613163200046 0.5750474 0.527499330274} H1412 2112 0.0 -1 1 {} H {0.609461700046 0.5787489 0.488158530274} H1413 2113 0.0 -1 1 {} H {0.575811700046 0.5595011 0.510424330274} H1414 2114 0.0 -1 1 {} H {0.597616900046 0.5450989 0.476274330274} H1415 2115 0.0 -1 1 {} H {0.563966900046 0.5258511 0.522308530274} H1416 2116 0.0 -1 8 {} O {0.560440380046 0.53894768 0.493301520274} O701 2117 0.0 -1 8 {} O {0.594090380046 0.53200232 0.505281340274} O702 2118 0.0 -1 8 {} O {0.579338220046 0.57259768 0.539431340274} O703 2119 0.0 -1 8 {} O {0.612988220046 0.56565232 0.527451520274} O704 2120 0.0 -1 8 {} O {0.600066620046 0.57857392 0.488206340274} O705 2121 0.0 -1 8 {} O {0.566416620046 0.55967608 0.510376520274} O706 2122 0.0 -1 8 {} O {0.607011980046 0.54492392 0.476226520274} O707 2123 0.0 -1 8 {} O {0.573361980046 0.52602608 0.522356340274} O708 2124 0.0 -1 1 {} H {0.620162400046 0.5403206 0.556663430274} H1417 2125 0.0 -1 1 {} H {0.586512400046 0.5306294 0.578519430274} H1418 2126 0.0 -1 1 {} H {0.586916200046 0.5739706 0.544369430274} H1419 2127 0.0 -1 1 {} H {0.553266200046 0.5642794 0.590813430274} H1420 2128 0.0 -1 1 {} H {0.598693700046 0.5188519 0.561444430274} H1421 2129 0.0 -1 1 {} H {0.565043700046 0.5520981 0.573738430274} H1422 2130 0.0 -1 1 {} H {0.608384900046 0.5525019 0.607888430274} H1423 2131 0.0 -1 1 {} H {0.574734900046 0.5857481 0.595594430274} H1424 2132 0.0 -1 1 {} H {0.572985100046 0.5424742 0.548467430274} H1425 2133 0.0 -1 1 {} H {0.606635100046 0.5284758 0.586715430274} H1426 2134 0.0 -1 1 {} H {0.566793500046 0.5761242 0.552565430274} H1427 2135 0.0 -1 1 {} H {0.600443500046 0.5621258 0.582617430274} H1428 2136 0.0 -1 1 {} H {0.596540100046 0.5660292 0.569640430274} H1429 2137 0.0 -1 1 {} H {0.562890100046 0.5722208 0.565542430274} H1430 2138 0.0 -1 1 {} H {0.610538500046 0.5323792 0.599692430274} H1431 2139 0.0 -1 1 {} H {0.576888500046 0.5385708 0.603790430274} H1432 2140 0.0 -1 8 {} O {0.579526660046 0.54511236 0.541978930274} O709 2141 0.0 -1 8 {} O {0.613176660046 0.52583764 0.593203930274} O710 2142 0.0 -1 8 {} O {0.560251940046 0.57876236 0.559053930274} O711 2143 0.0 -1 8 {} O {0.593901940046 0.55948764 0.576128930274} O712 2144 0.0 -1 1 {} H {0.560265400046 0.5295526 0.561649330274} H1433 2145 0.0 -1 1 {} H {0.593915400046 0.5413974 0.573533530274} H1434 2146 0.0 -1 1 {} H {0.579513200046 0.5632026 0.607683530274} H1435 2147 0.0 -1 1 {} H {0.613163200046 0.5750474 0.595799330274} H1436 2148 0.0 -1 1 {} H {0.609461700046 0.5787489 0.556458530274} H1437 2149 0.0 -1 1 {} H {0.575811700046 0.5595011 0.578724330274} H1438 2150 0.0 -1 1 {} H {0.597616900046 0.5450989 0.544574330274} H1439 2151 0.0 -1 1 {} H {0.563966900046 0.5258511 0.590608530274} H1440 2152 0.0 -1 8 {} O {0.560440380046 0.53894768 0.561601520274} O713 2153 0.0 -1 8 {} O {0.594090380046 0.53200232 0.573581340274} O714 2154 0.0 -1 8 {} O {0.579338220046 0.57259768 0.607731340274} O715 2155 0.0 -1 8 {} O {0.612988220046 0.56565232 0.595751520274} O716 2156 0.0 -1 8 {} O {0.600066620046 0.57857392 0.556506340274} O717 2157 0.0 -1 8 {} O {0.566416620046 0.55967608 0.578676520274} O718 2158 0.0 -1 8 {} O {0.607011980046 0.54492392 0.544526520274} O719 2159 0.0 -1 8 {} O {0.573361980046 0.52602608 0.590656340274} O720 2160 0.0 -1 1 {} H {0.620162400046 0.6076206 0.351763430274} H1441 2161 0.0 -1 1 {} H {0.586512400046 0.5979294 0.373619430274} H1442 2162 0.0 -1 1 {} H {0.586916200046 0.6412706 0.339469430274} H1443 2163 0.0 -1 1 {} H {0.553266200046 0.6315794 0.385913430274} H1444 2164 0.0 -1 1 {} H {0.598693700046 0.5861519 0.356544430274} H1445 2165 0.0 -1 1 {} H {0.565043700046 0.6193981 0.368838430274} H1446 2166 0.0 -1 1 {} H {0.608384900046 0.6198019 0.402988430274} H1447 2167 0.0 -1 1 {} H {0.574734900046 0.6530481 0.390694430274} H1448 2168 0.0 -1 1 {} H {0.572985100046 0.6097742 0.343567430274} H1449 2169 0.0 -1 1 {} H {0.606635100046 0.5957758 0.381815430274} H1450 2170 0.0 -1 1 {} H {0.566793500046 0.6434242 0.347665430274} H1451 2171 0.0 -1 1 {} H {0.600443500046 0.6294258 0.377717430274} H1452 2172 0.0 -1 1 {} H {0.596540100046 0.6333292 0.364740430274} H1453 2173 0.0 -1 1 {} H {0.562890100046 0.6395208 0.360642430274} H1454 2174 0.0 -1 1 {} H {0.610538500046 0.5996792 0.394792430274} H1455 2175 0.0 -1 1 {} H {0.576888500046 0.6058708 0.398890430274} H1456 2176 0.0 -1 8 {} O {0.579526660046 0.61241236 0.337078930274} O721 2177 0.0 -1 8 {} O {0.613176660046 0.59313764 0.388303930274} O722 2178 0.0 -1 8 {} O {0.560251940046 0.64606236 0.354153930274} O723 2179 0.0 -1 8 {} O {0.593901940046 0.62678764 0.371228930274} O724 2180 0.0 -1 1 {} H {0.560265400046 0.5968526 0.356749330274} H1457 2181 0.0 -1 1 {} H {0.593915400046 0.6086974 0.368633530274} H1458 2182 0.0 -1 1 {} H {0.579513200046 0.6305026 0.402783530274} H1459 2183 0.0 -1 1 {} H {0.613163200046 0.6423474 0.390899330274} H1460 2184 0.0 -1 1 {} H {0.609461700046 0.6460489 0.351558530274} H1461 2185 0.0 -1 1 {} H {0.575811700046 0.6268011 0.373824330274} H1462 2186 0.0 -1 1 {} H {0.597616900046 0.6123989 0.339674330274} H1463 2187 0.0 -1 1 {} H {0.563966900046 0.5931511 0.385708530274} H1464 2188 0.0 -1 8 {} O {0.560440380046 0.60624768 0.356701520274} O725 2189 0.0 -1 8 {} O {0.594090380046 0.59930232 0.368681340274} O726 2190 0.0 -1 8 {} O {0.579338220046 0.63989768 0.402831340274} O727 2191 0.0 -1 8 {} O {0.612988220046 0.63295232 0.390851520274} O728 2192 0.0 -1 8 {} O {0.600066620046 0.64587392 0.351606340274} O729 2193 0.0 -1 8 {} O {0.566416620046 0.62697608 0.373776520274} O730 2194 0.0 -1 8 {} O {0.607011980046 0.61222392 0.339626520274} O731 2195 0.0 -1 8 {} O {0.573361980046 0.59332608 0.385756340274} O732 2196 0.0 -1 1 {} H {0.620162400046 0.6076206 0.420063430274} H1465 2197 0.0 -1 1 {} H {0.586512400046 0.5979294 0.441919430274} H1466 2198 0.0 -1 1 {} H {0.586916200046 0.6412706 0.407769430274} H1467 2199 0.0 -1 1 {} H {0.553266200046 0.6315794 0.454213430274} H1468 2200 0.0 -1 1 {} H {0.598693700046 0.5861519 0.424844430274} H1469 2201 0.0 -1 1 {} H {0.565043700046 0.6193981 0.437138430274} H1470 2202 0.0 -1 1 {} H {0.608384900046 0.6198019 0.471288430274} H1471 2203 0.0 -1 1 {} H {0.574734900046 0.6530481 0.458994430274} H1472 2204 0.0 -1 1 {} H {0.572985100046 0.6097742 0.411867430274} H1473 2205 0.0 -1 1 {} H {0.606635100046 0.5957758 0.450115430274} H1474 2206 0.0 -1 1 {} H {0.566793500046 0.6434242 0.415965430274} H1475 2207 0.0 -1 1 {} H {0.600443500046 0.6294258 0.446017430274} H1476 2208 0.0 -1 1 {} H {0.596540100046 0.6333292 0.433040430274} H1477 2209 0.0 -1 1 {} H {0.562890100046 0.6395208 0.428942430274} H1478 2210 0.0 -1 1 {} H {0.610538500046 0.5996792 0.463092430274} H1479 2211 0.0 -1 1 {} H {0.576888500046 0.6058708 0.467190430274} H1480 2212 0.0 -1 8 {} O {0.579526660046 0.61241236 0.405378930274} O733 2213 0.0 -1 8 {} O {0.613176660046 0.59313764 0.456603930274} O734 2214 0.0 -1 8 {} O {0.560251940046 0.64606236 0.422453930274} O735 2215 0.0 -1 8 {} O {0.593901940046 0.62678764 0.439528930274} O736 2216 0.0 -1 1 {} H {0.560265400046 0.5968526 0.425049330274} H1481 2217 0.0 -1 1 {} H {0.593915400046 0.6086974 0.436933530274} H1482 2218 0.0 -1 1 {} H {0.579513200046 0.6305026 0.471083530274} H1483 2219 0.0 -1 1 {} H {0.613163200046 0.6423474 0.459199330274} H1484 2220 0.0 -1 1 {} H {0.609461700046 0.6460489 0.419858530274} H1485 2221 0.0 -1 1 {} H {0.575811700046 0.6268011 0.442124330274} H1486 2222 0.0 -1 1 {} H {0.597616900046 0.6123989 0.407974330274} H1487 2223 0.0 -1 1 {} H {0.563966900046 0.5931511 0.454008530274} H1488 2224 0.0 -1 8 {} O {0.560440380046 0.60624768 0.425001520274} O737 2225 0.0 -1 8 {} O {0.594090380046 0.59930232 0.436981340274} O738 2226 0.0 -1 8 {} O {0.579338220046 0.63989768 0.471131340274} O739 2227 0.0 -1 8 {} O {0.612988220046 0.63295232 0.459151520274} O740 2228 0.0 -1 8 {} O {0.600066620046 0.64587392 0.419906340274} O741 2229 0.0 -1 8 {} O {0.566416620046 0.62697608 0.442076520274} O742 2230 0.0 -1 8 {} O {0.607011980046 0.61222392 0.407926520274} O743 2231 0.0 -1 8 {} O {0.573361980046 0.59332608 0.454056340274} O744 2232 0.0 -1 1 {} H {0.620162400046 0.6076206 0.488363430274} H1489 2233 0.0 -1 1 {} H {0.586512400046 0.5979294 0.510219430274} H1490 2234 0.0 -1 1 {} H {0.586916200046 0.6412706 0.476069430274} H1491 2235 0.0 -1 1 {} H {0.553266200046 0.6315794 0.522513430274} H1492 2236 0.0 -1 1 {} H {0.598693700046 0.5861519 0.493144430274} H1493 2237 0.0 -1 1 {} H {0.565043700046 0.6193981 0.505438430274} H1494 2238 0.0 -1 1 {} H {0.608384900046 0.6198019 0.539588430274} H1495 2239 0.0 -1 1 {} H {0.574734900046 0.6530481 0.527294430274} H1496 2240 0.0 -1 1 {} H {0.572985100046 0.6097742 0.480167430274} H1497 2241 0.0 -1 1 {} H {0.606635100046 0.5957758 0.518415430274} H1498 2242 0.0 -1 1 {} H {0.566793500046 0.6434242 0.484265430274} H1499 2243 0.0 -1 1 {} H {0.600443500046 0.6294258 0.514317430274} H1500 2244 0.0 -1 1 {} H {0.596540100046 0.6333292 0.501340430274} H1501 2245 0.0 -1 1 {} H {0.562890100046 0.6395208 0.497242430274} H1502 2246 0.0 -1 1 {} H {0.610538500046 0.5996792 0.531392430274} H1503 2247 0.0 -1 1 {} H {0.576888500046 0.6058708 0.535490430274} H1504 2248 0.0 -1 8 {} O {0.579526660046 0.61241236 0.473678930274} O745 2249 0.0 -1 8 {} O {0.613176660046 0.59313764 0.524903930274} O746 2250 0.0 -1 8 {} O {0.560251940046 0.64606236 0.490753930274} O747 2251 0.0 -1 8 {} O {0.593901940046 0.62678764 0.507828930274} O748 2252 0.0 -1 1 {} H {0.560265400046 0.5968526 0.493349330274} H1505 2253 0.0 -1 1 {} H {0.593915400046 0.6086974 0.505233530274} H1506 2254 0.0 -1 1 {} H {0.579513200046 0.6305026 0.539383530274} H1507 2255 0.0 -1 1 {} H {0.613163200046 0.6423474 0.527499330274} H1508 2256 0.0 -1 1 {} H {0.609461700046 0.6460489 0.488158530274} H1509 2257 0.0 -1 1 {} H {0.575811700046 0.6268011 0.510424330274} H1510 2258 0.0 -1 1 {} H {0.597616900046 0.6123989 0.476274330274} H1511 2259 0.0 -1 1 {} H {0.563966900046 0.5931511 0.522308530274} H1512 2260 0.0 -1 8 {} O {0.560440380046 0.60624768 0.493301520274} O749 2261 0.0 -1 8 {} O {0.594090380046 0.59930232 0.505281340274} O750 2262 0.0 -1 8 {} O {0.579338220046 0.63989768 0.539431340274} O751 2263 0.0 -1 8 {} O {0.612988220046 0.63295232 0.527451520274} O752 2264 0.0 -1 8 {} O {0.600066620046 0.64587392 0.488206340274} O753 2265 0.0 -1 8 {} O {0.566416620046 0.62697608 0.510376520274} O754 2266 0.0 -1 8 {} O {0.607011980046 0.61222392 0.476226520274} O755 2267 0.0 -1 8 {} O {0.573361980046 0.59332608 0.522356340274} O756 2268 0.0 -1 1 {} H {0.620162400046 0.6076206 0.556663430274} H1513 2269 0.0 -1 1 {} H {0.586512400046 0.5979294 0.578519430274} H1514 2270 0.0 -1 1 {} H {0.586916200046 0.6412706 0.544369430274} H1515 2271 0.0 -1 1 {} H {0.553266200046 0.6315794 0.590813430274} H1516 2272 0.0 -1 1 {} H {0.598693700046 0.5861519 0.561444430274} H1517 2273 0.0 -1 1 {} H {0.565043700046 0.6193981 0.573738430274} H1518 2274 0.0 -1 1 {} H {0.608384900046 0.6198019 0.607888430274} H1519 2275 0.0 -1 1 {} H {0.574734900046 0.6530481 0.595594430274} H1520 2276 0.0 -1 1 {} H {0.572985100046 0.6097742 0.548467430274} H1521 2277 0.0 -1 1 {} H {0.606635100046 0.5957758 0.586715430274} H1522 2278 0.0 -1 1 {} H {0.566793500046 0.6434242 0.552565430274} H1523 2279 0.0 -1 1 {} H {0.600443500046 0.6294258 0.582617430274} H1524 2280 0.0 -1 1 {} H {0.596540100046 0.6333292 0.569640430274} H1525 2281 0.0 -1 1 {} H {0.562890100046 0.6395208 0.565542430274} H1526 2282 0.0 -1 1 {} H {0.610538500046 0.5996792 0.599692430274} H1527 2283 0.0 -1 1 {} H {0.576888500046 0.6058708 0.603790430274} H1528 2284 0.0 -1 8 {} O {0.579526660046 0.61241236 0.541978930274} O757 2285 0.0 -1 8 {} O {0.613176660046 0.59313764 0.593203930274} O758 2286 0.0 -1 8 {} O {0.560251940046 0.64606236 0.559053930274} O759 2287 0.0 -1 8 {} O {0.593901940046 0.62678764 0.576128930274} O760 2288 0.0 -1 1 {} H {0.560265400046 0.5968526 0.561649330274} H1529 2289 0.0 -1 1 {} H {0.593915400046 0.6086974 0.573533530274} H1530 2290 0.0 -1 1 {} H {0.579513200046 0.6305026 0.607683530274} H1531 2291 0.0 -1 1 {} H {0.613163200046 0.6423474 0.595799330274} H1532 2292 0.0 -1 1 {} H {0.609461700046 0.6460489 0.556458530274} H1533 2293 0.0 -1 1 {} H {0.575811700046 0.6268011 0.578724330274} H1534 2294 0.0 -1 1 {} H {0.597616900046 0.6123989 0.544574330274} H1535 2295 0.0 -1 1 {} H {0.563966900046 0.5931511 0.590608530274} H1536 2296 0.0 -1 8 {} O {0.560440380046 0.60624768 0.561601520274} O761 2297 0.0 -1 8 {} O {0.594090380046 0.59930232 0.573581340274} O762 2298 0.0 -1 8 {} O {0.579338220046 0.63989768 0.607731340274} O763 2299 0.0 -1 8 {} O {0.612988220046 0.63295232 0.595751520274} O764 2300 0.0 -1 8 {} O {0.600066620046 0.64587392 0.556506340274} O765 2301 0.0 -1 8 {} O {0.566416620046 0.62697608 0.578676520274} O766 2302 0.0 -1 8 {} O {0.607011980046 0.61222392 0.544526520274} O767 2303 0.0 -1 8 {} O {0.573361980046 0.59332608 0.590656340274} O768 2304 0.0 -1 @end @Columns Cell Constraints string {a b c A B G} Origin int {{0 0 0}} Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}} PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} SpaceGroup string P1 SpaceGroupNumber int 1 ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}} ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}} @end @data {a b c A B G} {0 0 0} {100 100 100 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{100 0 0} {0 100 0} {0 0 100}} {{0.01 0 0} {0 0.01 0} {0 0 0.01}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end}} } Namespace { ::thread { } } Namespace { ::tsv { } } Namespace { ::tpool { } } Namespace { ::chemistry { } } Namespace { ::chemistry::PeriodicTable { scalar ::chemistry::PeriodicTable::gProperties {symbol {atomic radius} {covalent radius} {atomic number} {atomic mass} {discovery date} {electrical conductivity} {thermal conductivity} {specific heat} electronegativity {boiling point} {melting point} density {atomic volume} {lattice spacing a} structure {c/a, alpha, b/a} {coherent scattering length} {incoherent X-section} {absorption @1.8A} name state valency {ldf spin-polarization energy} {atomic heat of formation at 0 K} {Pettifor index} {alternate radius}} scalar ::chemistry::PeriodicTable::gSymbols {X H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Rf Db Sg Bh Hs Mt Ds Rg Cn Nh Fl Mc Lv Ts Og } scalar ::chemistry::PeriodicTable::gType {{} continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous discrete {} continuous continuous continuous {} discrete discrete continuous continuous discrete continuous} scalar ::chemistry::PeriodicTable::gUnits {{} Ang Ang {} amu {} {10^6 / (cm * ohm)} {W /(cm * K)} {[J/g/K]} {} K\] K {} {} Ang {} {} {1.0E-12 cm} barn barn {} {} {} kJ/mol kJ/mol {} Ang} scalar ::chemistry::PeriodicTable::gNElements 118 scalar ::chemistry::PeriodicTable::gElementData {{X --- --- 0 0.0 ---- --- ---- --- --- --- --- --- --- --- --- --- --- --- --- Dummy --- --- --- --- 999 1.10} {H 0.79 0.32 1 1.00794 1766 --- 0.001815 14.304 2.20 20.268 14.025 0.0899 14.4 3.75 HEX --- -0.374 79.9 0.3326 Hydrogen gas 1 86.64 216.035 103 0.20} {He 0.49 0.93 2 4.002602 1895 --- 0.00152 5.193 --- 4.215 0.95 0.1787 0.0 3.57 HEX --- 0.326 0.0 0.00747 Helium gas 0 0.00 0 1 1.00} {Li 2.05 1.23 3 6.941 1817 0.108 0.847 3.6 0.98 1615 453.7 0.53 13.10 3.49 BCC --- -0.190 0.91 70.5 Lithium solid 1 23.00 157.735 12 0.90} {Be 1.40 0.90 4 9.012182 1798 0.313 2.00 1.82 1.57 2745 1560.0 1.85 5.0 2.29 HEX 1.567 0.779 0.005 0.0076 Beryllium solid 2 0.00 319.753 77 0.80} {B 1.17 0.82 5 10.811 1828 1.0e-12 0.270 1.02 2.04 4275 2300.0 2.34 4.6 8.73 TET 0.576 0.530 1.7 767.0 Boron solid 3 24.72 559.906 86 0.65} {C 0.91 0.77 6 12.011 ???? 0.00061 1.29 0.71 2.55 4470.0 4100.0 2.62 4.58 3.57 DIA --- 0.6648 0.001 0.0035 Carbon solid 4 116.26 711.194 95 0.70} {N 0.75 0.75 7 14.00674 1772 --- 0.0002598 1.04 3.04 77.35 63.14 1.251 17.3 4.039 HEX 1.051 0.936 0.49 1.90 Nitrogen gas 3 293.49 470.818 100 0.80} {O 0.65 0.73 8 15.9994 1774 --- 0.0002674 0.92 3.44 90.18 50.35 1.429 14.0 6.83 CUB --- 0.5805 0.000 0.00019 Oxygen gas 2 142.65 246.795 101 0.90} {F 0.57 0.72 9 18.9984032 1886 --- 0.000279 0.82 3.98 84.95 53.48 1.696 17.1 --- MCL --- 0.5654 0.0008 0.0096 Fluorine gas 1 38.19 77.2745 102 0.95} {Ne 0.51 0.71 10 20.1797 1898 --- 0.000493 0.904 --- 27.096 24.553 0.901 16.7 4.43 FCC --- 0.4547 0.008 0.039 Neon gas 0 0.00 0 2 1.40} {Na 2.23 1.54 11 22.989768 1807 0.139 1.41 1.23 0.93 1156 371.0 0.97 23.7 4.23 BCC --- 0.363 1.62 0.530 Sodium solid 1 19.86 107.763 11 1.10} {Mg 1.72 1.36 12 24.3050 1808 0.226 1.56 1.02 1.31 1363 922 1.74 13.97 3.21 HEX 1.624 0.5375 0.077 0.063 Magnesium solid 2 0.00 145.901 73 0.95} {Al 1.82 1.18 13 26.981539 1825 0.377 2.37 0.90 1.61 2793 933.25 2.70 10.0 4.05 FCC --- 0.3449 0.0085 0.231 Aluminum solid 3 14.66 327.621 80 0.85} {Si 1.46 1.11 14 28.0855 1823 2.52e-12 1.48 0.71 1.90 3540.0 1685 2.33 12.1 5.43 DIA --- 0.4149 0.015 0.171 Silicon solid 4 64.45 445.667 85 0.80} {P 1.23 1.06 15 30.97362 1669 1.0e-17 0.00235 0.77 2.19 550.0 317.30 1.82 17.0 7.17 CUB --- 0.513 0.006 0.172 Phosphorus solid 3 156.41 315.663 90 0.90} {S 1.09 1.02 16 32.066 ???? 0.5e-23 0.00269 0.71 2.58 717.75 388.36 2.07 15.5 10.47 ORC 2.339/1.229 0.2847 0.007 0.53 Sulfur solid 2 73.16 274.925 94 1.25} {Cl 0.97 0.99 17 35.4527 1774 --- 0.000089 0.48 3.16 239.1 172.16 3.17 22.7 6.24 ORC 1.324/0.718 0.95792 5.2 33.5 Chlorine gas 1 19.12 119.6195 99 1.35} {Ar 0.88 0.98 18 39.948 1894 --- 0.0001772 0.520 --- 87.30 83.81 1.784 28.5 5.26 FCC --- 0.1909 0.22 0.675 Argon gas 0 0.00 0 3 1.70} {K 2.77 2.03 19 39.0983 1807 0.139 1 0.75 0.82 1032 336.35 0.86 45.46 5.23 BCC --- 0.371 0.25 2.1 Potassium solid 1 14.29 89.891 10 1.50} {Ca 2.23 1.91 20 40.078 1808 0.298 2.00 0.63 1.00 1757 1112 1.55 29.9 5.58 FCC --- 0.490 0.03 0.43 Calcium solid 2 0.00 177.339 16 1.30} {Sc 2.09 1.62 21 44.955910 1879 0.0177 0.158 0.6 1 3104 1812 3.0 15.0 3.31 HEX 1.594 1.229 4.5 27.2 Scandium solid 3 15.68 376.22 19 1.05} {Ti 2.00 1.45 22 47.88 1791 0.0234 0.219 0.52 1.54 3562 1943 4.50 10.64 2.95 HEX 1.588 -0.330 2.67 6.09 Titanium solid 4 68.91 470.285 51 1.00} {V 1.92 1.34 23 50.9415 1830 0.0489 0.307 0.49 1.63 3682 2175 5.8 8.78 3.02 BCC --- -0.0382 5.187 5.08 Vanadium solid 5 166.19 514.84 54 0.98} {Cr 1.85 1.18 24 51.9961 1797 0.0774 0.937 0.45 1.66 2945 2130.0 7.19 7.23 2.88 BCC --- 0.3635 1.83 3.07 Chromium solid 3 493.88 394.86 57 0.97} {Mn 1.79 1.17 25 54.93085 1774 0.00695 0.0782 0.48 1.55 2335 1517 7.43 1.39 8.89 FCC --- -0.373 0.40 13.3 Manganese solid 2 511.24 279.8 60 0.96} {Fe 1.72 1.17 26 55.847 ???? 0.0993 0.802 0.44 1.83 3135 1809 7.86 7.1 2.87 BCC --- 0.954 0.39 2.56 Iron solid 2 341.93 411.405 61 0.95} {Co 1.67 1.16 27 58.93320 1737 0.172 1.00 0.42 1.88 3201 1768 8.90 6.7 2.51 HEX 1.622 0.250 4.8 37.18 Cobalt solid 2 199.63 423.41 64 0.94} {Ni 1.62 1.15 28 58.69 1751 0.143 0.907 0.44 1.91 3187 1726 8.90 6.59 3.52 FCC --- 1.03 5.2 4.49 Nickel solid 2 91.65 427.97 67 0.93} {Cu 1.57 1.17 29 63.546 ???? 0.596 4.01 0.38 1.90 2836 1357.6 8.96 7.1 3.61 FCC --- 0.7718 0.52 3.78 Copper solid 2 19.68 336.207 72 0.95} {Zn 1.53 1.25 30 65.39 1746 0.166 1.16 0.39 1.65 1180.0 692.73 7.14 9.2 2.66 HEX 1.856 0.5680 0.077 1.11 Zinc solid 2 0.00 129.86 76 1.00} {Ga 1.81 1.26 31 69.723 1875 0.0678 0.406 0.37 1.81 2478 302.90 5.91 11.8 4.51 ORC 1.695/1.001 0.7288 0.0 2.9 Gallium solid 3 14.36 276.02 81 0.90} {Ge 1.52 1.22 32 72.61 1886 1 0.599 0.32 2.01 3107 1210.4 5.32 13.6 5.66 DIA --- 0.81929 0.17 2.3 Germanium solid 4 59.15 369.238 84 0.85} {As 1.33 1.20 33 74.92159 ???? 0.0345 0.500 0.33 2.18 876 1081 5.72 13.1 4.13 RHL 54\"10' 0.658 0.060 4.5 Arsenic solid 3 136.99 301.93 89 1.00} {Se 1.22 1.16 34 78.96 1817 1.0e-12 0.0204 0.32 2.55 958 494 4.80 16.45 4.36 HEX 1.136 0.797 0.33 11.7 Selenium solid 2 61.67 226.421 93 1.30} {Br 1.12 1.14 35 79.904 1826 --- 0.00122 0.473 2.96 332.25 265.90 3.12 23.5 6.67 ORC 1.307/0.672 0.679 0.10 6.9 Bromine liquid 1 15.62 117.933 98 1.40} {Kr 1.03 1.12 36 83.80 1898 --- 0.0000949 0.248 --- 119.80 115.78 3.74 38.9 5.72 FCC --- 0.780 0.03 25. Krypton gas 0 0.00 0 4 1.90} {Rb 2.98 2.16 37 85.4678 1861 0.0779 0.582 0.363 0.82 961 312.64 1.53 55.9 5.59 BCC --- 0.708 0.3 0.38 Rubidium solid 1 12.78 82.192 9 1.80} {Sr 2.45 1.91 38 87.62 1790 0.0762 0.353 0.30 0.95 1650.0 1041 2.6 33.7 6.08 FCC --- 0.702 0.04 1.28 Strontium solid 2 0.00 164 15 1.60} {Y 2.27 1.62 39 88.90585 1794 0.0166 0.172 0.30 1.22 3611 1799 4.5 19.8 3.65 HEX 1.571 0.775 0.15 1.28 Yttrium solid 3 11.91 420.11 25 1.30} {Zr 2.16 1.45 40 91.224 1789 0.0236 0.227 0.27 1.33 4682 2125 6.49 14.1 3.23 HEX 1.593 0.716 0.16 0.185 Zirconium solid 4 51.13 607.71 49 1.15} {Nb 2.09 1.34 41 92.90638 1801 0.0693 0.537 0.26 1.6 5017 2740.0 8.55 10.87 3.30 BCC --- 0.7054 0.0024 1.15 Niobium solid 5 261.09 722.89 53 1.12} {Mo 2.01 1.30 42 95.94 1778 0.187 1.38 0.25 2.16 4912 2890.0 10.2 9.4 3.15 BCC --- 0.695 0.28 2.55 Molybdenum solid 6 392.14 656.393 56 1.11} {Tc 1.95 1.27 43 98.91 1937 0.067 0.506 0.21 1.9 4538 2473 11.5 8.5 2.74 HEX 1.604 0.68 0.0 20.0 Technetium solid ? 359.05 678 59 1.10} {Ru 1.89 1.25 44 101.07 1844 0.137 1.17 0.238 2.2 4423 2523 12.2 8.3 2.70 HEX 1.584 0.721 0.07 2.56 Ruthenium solid 3 166.40 641.37 62 1.09} {Rh 1.83 1.25 45 102.90550 1803 0.211 1.50 0.242 2.28 3970.0 2236 12.4 8.3 3.90 FCC --- 0.588 0.0 145.0 Rhodium solid 3 88.99 555.71 65 1.08} {Pd 1.79 1.28 46 106.42 1803 0.0950 0.718 0.24 2.20 3237 1825 12.0 8.9 3.89 FCC --- 0.591 0.093 6.9 Palladium solid 2 0.00 377.24 69 1.07} {Ag 1.75 1.34 47 107.8682 ???? 0.630 4.29 0.235 1.93 2436 1234 10.5 10.3 4.09 FCC --- 0.5922 0.58 63.3 Silver solid 1 16.11 284.45 71 1.10} {Cd 1.71 1.48 48 112.411 1817 0.138 0.968 0.23 1.69 1040.0 594.18 8.65 13.1 2.98 HEX 1.886 0.51 2.4 2520.0 Cadmium solid 2 0.00 111.85 75 1.20} {In 2.00 1.44 49 114.82 1863 0.116 0.816 0.23 1.78 2346 429.76 7.31 15.7 4.59 TET 1.076 0.4065 0.54 193.8 Indium solid 3 12.46 243.7 79 1.05} {Sn 1.72 1.41 50 118.710 ???? 0.0917 0.666 0.227 1.96 2876 505.06 7.30 16.3 5.82 TET 0.546 0.6228 0.022 0.626 Tin solid 4 49.86 301.308 83 1.00} {Sb 1.53 1.40 51 121.75 ???? 0.0288 0.243 0.21 2.05 1860.0 904 6.68 18.23 4.51 RHL 58\"6' 0.5641 0.3 5.1 Antimony solid 3 113.05 262.7 88 1.30} {Te 1.42 1.36 52 127.60 1782 2.0e-6 0.0235 0.20 2.1 1261 722.65 6.24 20.5 4.45 HEX 1.33 0.543 0.02 4.7 Tellurium solid 2 50.05 196.62 92 1.70} {I 1.32 1.33 53 126.90447 1804 8.0e-16 0.00449 0.214 2.66 458.4 386.7 4.92 25.74 7.27 ORC 1.347/0.659 0.528 0.0 6.2 Iodine solid 1 12.51 113.759 97 1.80} {Xe 1.24 1.31 54 131.29 1898 --- 0.0000569 0.158 --- 165.03 161.36 5.89 37.3 6.20 FCC --- 0.485 0.0 23.9 Xenon gas 0 0.00 0 5 2.10} {Cs 3.34 2.35 55 132.90543 1860 0.0489 0.359 0.24 0.79 944 301.55 1.87 71.07 6.05 BCC --- 0.542 0.21 29.0 Cesium solid 1 10.91 78.014 8 1.80} {Ba 2.78 1.98 56 137.327 1808 0.030 0.184 0.204 0.89 2171 1002 3.5 39.24 5.02 BCC --- 0.525 0.01 1.2 Barium solid 2 0.00 181.7 14 1.60} {La 2.74 1.69 57 138.9055 1839 0.0126 0.135 0.19 1.10 3730.0 1193 6.7 20.73 3.75 HEX 1.619 0.824 1.13 8.97 Lanthanum solid 3 10.68 431.36 33 1.30} {Ce 2.70 1.65 58 140.115 1803 0.0115 0.114 0.19 1.12 3699 1071 6.78 20.67 5.16 FCC --- 0.484 0.0 0.63 Cerium solid 3 33.37 424.33 32 1.20} {Pr 2.67 1.65 59 140.90765 1885 0.0148 0.125 0.19 1.13 3785 1204 6.77 20.8 3.67 HEX 1.614 0.445 0.016 11.5 Praseodymium solid 3 134.97 357.08 31 1.19} {Nd 2.64 1.64 60 144.24 1925 0.0157 0.165 0.19 1.14 3341 1289 7.00 20.6 3.66 HEX 1.614 0.769 11. 50.5 Neodymium solid 3 248.46 328.93 30 1.18} {Pm 2.62 1.63 61 146.9151 1945 --- 0.179 0.18 1.13 3785 1204 6.475 22.39 --- --- --- 1.26 1.3 168.4 Promethium solid 3 399.56 --- 29 1.17} {Sm 2.59 1.62 62 150.36 1879 0.00956 0.133 0.20 1.17 2064 1345 7.54 19.95 9.00 RHL 23\"13' 0.42 50. 5670. Samarium solid 3 589.70 206.43 28 1.16} {Eu 2.56 1.85 63 151.965 1901 0.0112 0.139 0.18 1.2 1870.0 1090.0 5.26 28.9 4.61 BCC --- 0.668 2.2 4600. Europium solid 3 820.13 176.8 18 1.15} {Gd 2.54 1.61 64 157.25 1880 0.00736 0.106 0.23 1.20 3539 1585 7.89 19.9 3.64 HEX 1.588 0.95 158.0 48890. Gadolinium solid 3 949.67 398.47 27 1.14} {Tb 2.51 1.59 65 158.92534 1843 0.00889 0.111 0.18 1.2 3496 1630.0 8.27 19.2 3.60 HEX 1.581 0.738 0.004 23.4 Terbium solid 3 436.00 390.91 26 1.13} {Dy 2.49 1.59 66 162.50 1886 0.0108 0.107 0.17 1.22 2835 1682 8.54 19.0 3.59 HEX 1.573 1.69 54.5 940. Dysprosium solid 3 283.86 291.8 24 1.12} {Ho 2.47 1.58 67 164.93032 1878 0.0124 0.162 0.16 1.23 2968 1743 8.80 18.7 3.58 HEX 1.570 0.808 0.36 64.7 Holmium solid 3 162.17 302.8 23 1.11} {Er 2.45 1.57 68 167.26 1843 0.0117 0.143 0.17 1.24 3136 1795 9.05 18.4 3.56 HEX 1.570 0.803 1.2 159.2 Erbium solid 3 73.11 318.18 22 1.10} {Tm 2.42 1.56 69 168.93421 1879 0.0150 0.168 0.16 1.25 2220.0 1818 9.33 18.1 3.54 HEX 1.570 0.705 0.41 105. Thulium solid 3 18.52 233.19 21 1.09} {Yb 2.40 1.74 70 173.04 1878 0.0351 0.349 0.15 1.1 1467 1097 6.98 24.79 5.49 FCC --- 1.24 3.0 35.1 Ytterbium solid 3 0.00 152.51 17 1.08} {Lu 2.25 1.56 71 174.967 1907 0.0185 0.164 0.15 1.27 3668 1936 9.84 17.78 3.51 HEX 1.585 0.73 0.1 76.4 Lutetium solid 3 11.53 428.18 20 1.07} {Hf 2.16 1.44 72 178.49 1923 0.0312 0.230 0.14 1.3 4876 2500.0 13.1 13.6 3.20 HEX 1.582 0.777 2.6 104.1 Hafnium solid 4 48.55 618.65 50 1.15} {Ta 2.09 1.34 73 180.9479 1802 0.0761 0.575 0.14 1.5 5731 3287 16.6 10.90 3.31 BCC --- 0.691 0.02 20.6 Tantalum solid 5 112.72 781.44 52 1.12} {W 2.02 1.30 74 183.85 1783 0.189 1.74 0.13 2.36 5828 3680.0 19.3 9.53 3.16 BCC --- 0.477 2.00 18.4 Tungsten solid 6 204.93 847.76 55 1.11} {Re 1.97 1.28 75 186.207 1925 0.0542 0.479 0.13 1.9 5869 3453 21.0 8.85 2.76 HEX 1.615 0.92 0.9 90.7 Rhenium solid 5 325.85 769.22 58 1.10} {Os 1.92 1.26 76 190.2 1804 0.109 0.876 0.13 2.2 5285 3300.0 22.4 8.49 2.74 HEX 1.579 1.10 0.4 16.0 Osmium solid 4 210.26 791 63 1.09} {Ir 1.87 1.27 77 192.22 1804 0.197 1.47 0.130 2.20 4701 2716 22.5 8.54 3.84 FCC --- 1.06 0.2 425.3 Iridium solid 4 119.17 664.07 66 1.08} {Pt 1.83 1.30 78 195.08 1735 0.0966 0.716 0.13 2.28 4100.0 2045 21.4 9.10 3.92 FCC --- 0.963 0.13 10.3 Platinum solid 4 36.06 564.16 68 1.07} {Au 1.79 1.34 79 196.96654 ???? 0.452 3.17 0.128 2.54 3130.0 1337.58 19.3 10.2 4.08 FCC --- 0.763 0.36 98.65 Gold solid 3 14.78 365.81 70 1.10} {Hg 1.76 1.49 80 200.59 ???? 0.0104 0.0834 0.139 2.00 630.0 234.28 13.53 14.82 2.99 RHL 70\"45' 1.266 6.7 372.3 Mercury liquid 2 0.00 64.525 74 1.20} {Tl 2.08 1.48 81 204.3833 1861 0.0617 0.461 0.13 2.04 1746 577 11.85 17.2 3.46 HEX 1.599 0.8785 0.14 3.43 Thallium solid 3 11.75 182.83 78 1.20} {Pb 1.81 1.47 82 207.2 ???? 0.0481 0.353 0.13 2.33 2023 600.6 11.4 18.17 4.95 FCC --- 0.94003 0.003 0.171 Lead solid 4 46.28 195.873 82 1.10} {Bi 1.63 1.46 83 208.98037 ???? 0.00867 0.0787 0.12 2.02 1837 544.52 9.8 21.3 4.75 RHL 58\"14' 0.85256 0.0072 0.0338 Bismuth solid 3 103.69 207.23 87 1.30} {Po 1.53 1.46 84 209.98 1898 0.0219 0.20 0.12 2.0 1235 527 9.4 22.23 3.35 SC --- --- --- --- Polonium solid 2 45.46 --- 91 1.90} {At 1.43 1.45 85 209.9871 1940 --- 0.017 --- 2.2 610.0 575 --- --- --- --- --- --- --- --- Astatine solid 1 11.27 --- 96 2.00} {Rn 1.34 1.43 86 (222) 1898 --- 0.0000364 0.09 --- 211 202 9.91 50.5 --- --- --- --- --- --- Radon gas 0 0.00 0 6 2.20} {Fr 3.50 2.50 87 223.0197 1939 0.03 0.15 --- 0.7 950.0 300.0 --- --- --- --- --- 0.8495 0.0072 0.036 Francium solid 1 10.15 --- 7 2.00} {Ra 3.00 2.40 88 226.025 1898 --- 0.186 0.12 0.9 1809 973 5 45.20 --- --- --- 1.0 0.0 12.8 Radium solid 2 0.00 159 13 1.50} {Ac 3.20 2.20 89 227.028 1899 --- 0.12 --- 1.1 3473 1323 10.07 22.54 5.31 FCC --- --- --- --- Actinium solid 3 9.74 406 48 1.30} {Th 3.16 1.65 90 232.0381 1828 0.0653 0.540 0.12 1.3 5061 2028 11.7 19.9 5.08 FCC --- 0.984 0.0 7.37 Thorium solid 3 39.72 602 47 1.20} {Pa 3.14 1.535 91 231.03588 1917 0.0529 0.47 0.12 1.5 --- --- 15.4 15.0 3.92 TET 0.825 0.91 0.0 200.6 Protactinium solid 3 75.76 607 46 1.10} {U 3.11 1.42 92 238.0289 1789 0.0380 0.276 0.12 1.38 4407 1405 18.90 12.59 2.85 ORC 2.056/1.736 0.8417 0.004 7.57 Uranium solid 3 148.67 533 45 1.10} {Np 3.08 1.42 93 237.048 1940 0.00822 0.063 0.12 1.36 --- 910.0 20.4 11.62 4.72 ORC 1.411/1.035 1.055 0.0 175.9 Neptunium solid 3 {} --- 44 1.10} {Pu 3.05 1.42 94 244.0642 1940 0.00666 0.0674 0.13 1.28 3503 913 19.8 12.32 --- MCL --- 1.41 0.0 558. Plutonium solid 3 {} --- 43 1.10} {Am 3.02 --- 95 243.061375 1945 0.022 0.1 0.11 1.3 2880.0 1268 13.6 17.86 --- --- --- 0.83 0.0 75.3 Americium solid 3 {} --- 42 1.10} {Cm 2.99 --- 96 247.0703 1944 --- 0.1 --- 1.3 --- 1340.0 13.511 18.28 --- --- --- 0.7 0.0 0.0 Curium solid 3 {} --- 41 1.10} {Bk 2.97 --- 97 (247) 1949 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Berkelium solid 3 {} --- 40 1.10} {Cf 2.95 --- 98 (251) 1950 --- 0.1 --- 1.3 --- 900.0 --- --- --- --- --- --- --- --- Californium solid 3 {} --- 39 1.10} {Es 2.92 --- 99 (252) 1952 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Einsteinium solid 3 {} --- 38 1.10} {Fm 2.90 --- 100 257.0951 1953 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Fermium solid 3 {} --- 37 1.10} {Md 2.87 --- 101 (258) 1955 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Mendelevium solid 3 {} --- 36 1.10} {No 2.85 --- 102 (259) 1957 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Nobelium solid 3 {} --- 35 1.10} {Lr 2.82 --- 103 (266) 1961 --- 0.1 --- --- --- --- --- --- --- --- --- --- --- --- Lawrencium solid 3 {} --- 34 1.10} {Rf --- --- 104 261.1087 1964 --- 0.23 --- --- --- --- --- --- --- --- --- --- --- --- Rutherfordium solid ? {} --- 104 1.10} {Db --- --- 105 262.1138 1970 --- 0.58 --- --- --- --- --- --- --- --- --- --- --- --- Dubnium solid ? {} --- 105 1.10} {Sg --- --- 106 263.1182 1974 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Seaborgium solid ? {} --- 106 1.10} {Bh --- --- 107 262.1229 1976 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Bohrium solid ? {} --- 107 1.10} {Hs --- --- 108 (270) 1984 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Hassium solid ? {} --- 108 1.10} {Mt --- --- 109 (268) 1982 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Meitnerium solid ? {} --- 109 1.10} {Ds --- --- 110 (281) 1994 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Darmstadtium solid ? {} --- {} 1.10} {Rg --- --- 111 (280) 1994 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Roentgenium solid ? {} {} {} {}} {Cn --- --- 112 (277) 1996 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Copernicium solid ? {} {} {} {}} {Nh --- --- 113 (287) 2003 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Nihonium solid ? {} {} {} {}} {Fl --- --- 114 (289) 1999 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Flerovium solid ? {} {} {} {}} {Mc --- --- 115 (289) 2004 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Moscovium solid ? {} {} {} {}} {Lv --- --- 116 (293) 2000 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Livermorium solid ? {} {} {} {}} {Ts --- --- 117 (294) 2010 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Tennessine solid ? {} {} {} {}} {Og --- --- 118 (294) 2006 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Oganesson solid ? {} {} {} {}}} } } }