job.id 734 job.name {1x80mer PS equil} job.description { } job.status finished job.submitted {2025-06-29 20:58:48} job.started {2025-06-29 20:58:48} job.finished {2025-06-29 21:03:11} job.queue 1 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 $fd } } data.StageHandler {Class ::MD::Stage::Handler Version 1.2 Stages { md-stage-setcell-9e4860af-dde9-4cea-8dea-ce82639c2cfb {} ::MD::Stage::SetCell { Class ::MD::Stage::SetCell Version 1.2 Id md-stage-setcell-9e4860af-dde9-4cea-8dea-ce82639c2cfb Options {-cell {10.0 10.0 10.0 90.0 90.0 90.0} -volume {$V_calc} -density {$rhox} -method {using density} -in_cell 0 -fix_cartesians 0 -factor 0.9 -stageid 1 -stdout stdout -master .dialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-lammps-stage-772f33fc-eb82-4b80-a449-50917bcc9c73 MD::LAMMPS::Batch ::MD::LAMMPS::Stage { Base { Class ::MD::LAMMPS::Stage Version 1.2 Id md-lammps-stage-772f33fc-eb82-4b80-a449-50917bcc9c73 Options {-results ::Results -ff ::fF0 -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,anchor n in,connectedFrom {md-stage-variables-6c09f6c7-4ae5-4d6c-a7a2-e6af1a59281c out}} myOutput {out,text out out,connectedTo {md-stage-setcell-9e4860af-dde9-4cea-8dea-ce82639c2cfb in} out,anchor s} } } Class ::MD::LAMMPS::Stage Version 1.0 StageHandler { Class ::MD::Stage::Handler Version 1.2 Stages { md-lammps-stage-8ba3847f-3e29-4bca-a9e4-721bc3d06a82 MD::LAMMPS::Batch ::MD::LAMMPS::Stage::NPT { Class ::MD::LAMMPS::Stage::NPT Version 1.2 Id md-lammps-stage-8ba3847f-3e29-4bca-a9e4-721bc3d06a82 Options {-finaltemperature {$T} -control {Nose-Hoover T & P} -trajectorysampling {0 frames} -cellyy 0 -timestep {$tstep} -langevin_damping {100.0 fs} -cellyz 1 -frame {} -finalpressure {$P} -langevin_seed 53 -berendsen_pressure_damping {100.0 fs} -time {50 ps} -nvt_damping {100.0 fs} -npt_drag 0 -cellxx 0 -initialtemperature {$T} -npt_pdamping {100.0 fs} -cellxy 1 -isotropy isotropic -cellxz 1 -sampling {10000 samples} -initialpressure {$Pinit} -rescaling_interval 100 -cellzz 0 -isDPD False -rescaling_fraction 1.0 -npt_tdamping {100.0 fs} -berendsen_damping {100.0 fs} -nativetrajectory 0 -berendsen_pressure_modulus {1.0 GPa} -rescaling_window 20 -nvt_hoover_drag 1.0 -ff ::fF0 -stageid 1 -stdout stdout -master .dialog7 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,anchor n in,connectedFrom {md-lammps-stage-022d3947-de4e-4e96-886b-35d83302eff7 out}} myOutput {out,text out out,connectedTo {md-lammps-stage-a95b5de5-207e-4b55-9252-9a98e953105c in} out,anchor s} } } md-lammps-stage-a728f732-cbd1-48f7-b3d8-e0a8326059a2 MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Initialize { Class ::MD::LAMMPS::Stage::Initialize Version 1.2 Id md-lammps-stage-a728f732-cbd1-48f7-b3d8-e0a8326059a2 Options {-architecture GPU -useqeqsm 1 -useqeqreax 1 -nonbondcutoff 9.5 -tailcorrections 1 -kspace_line {} -qeqsmtol 1.0e-6 -qeqreaxtol 1.0e-6 -qeqcombfreq 1 -nonbondmethod Cutoff -qeqcombtol 0.01 -nonbondprecision 0.00001 -qeqsmiter 100 -nonbondskin 2.0 -qeqcombwrite 0 -qeqsmfreq 1 -qeqreaxfreq 1 -periodicity {3-d periodic} -useqeqcomb 1 -ff ::fF0 -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,anchor n in,connectedFrom {md-stage-start-e36fce7a-af86-4fda-8e8a-9166c73da2d2 out}} myOutput {out,text out out,connectedTo {md-lammps-stage-fe74f580-fc11-49ab-a644-52bd5aa810e3 in} out,anchor s} } } md-stage-start-e36fce7a-af86-4fda-8e8a-9166c73da2d2 {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-e36fce7a-af86-4fda-8e8a-9166c73da2d2 Options {-description {More details on .... Thermoset crosslinking process} -summary {Thermoset crosslinking process} -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-lammps-stage-a95b5de5-207e-4b55-9252-9a98e953105c MD::LAMMPS::Batch ::MD::LAMMPS::Stage::NPT { Class ::MD::LAMMPS::Stage::NPT Version 1.2 Id md-lammps-stage-a95b5de5-207e-4b55-9252-9a98e953105c Options {-finaltemperature {$T} -control {Nose-Hoover T & P} -trajectorysampling {0 frames} -cellyy 0 -timestep {$tstep} -langevin_damping {100.0 fs} -cellyz 1 -frame {} -finalpressure {$P} -langevin_seed 531263 -berendsen_pressure_damping {100.0 fs} -time {50 ps} -nvt_damping {100.0 fs} -npt_drag 0 -cellxx 0 -initialtemperature {$T} -npt_pdamping {100.0 fs} -cellxy 1 -isotropy isotropic -cellxz 1 -sampling {10000 samples} -initialpressure {$P} -rescaling_interval 100 -cellzz 0 -isDPD False -rescaling_fraction 1.0 -npt_tdamping {100.0 fs} -berendsen_damping {100.0 fs} -nativetrajectory 0 -berendsen_pressure_modulus {1.0 GPa} -rescaling_window 20 -nvt_hoover_drag 1.0 -ff ::fF0 -stageid 1 -stdout stdout -master .dialog7 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,anchor n in,connectedFrom {md-lammps-stage-8ba3847f-3e29-4bca-a9e4-721bc3d06a82 out}} myOutput {out,text out out,connectedTo {} out,anchor s} } } md-lammps-stage-95fcb193-aabe-461e-ab7b-8fe339f2d3bb MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Velocities { Class ::MD::LAMMPS::Stage::Velocities Version 1.2 Id md-lammps-stage-95fcb193-aabe-461e-ab7b-8fe339f2d3bb Options {-zerorotation 0 -autorandom 0 -randomseed 72489 -temperature {$Thot} -zerotranslation 1 -ff ::fF0 -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,anchor n in,connectedFrom {md-lammps-stage-fe74f580-fc11-49ab-a644-52bd5aa810e3 out}} myOutput {out,text out out,connectedTo {md-lammps-stage-022d3947-de4e-4e96-886b-35d83302eff7 in} out,anchor s} } } md-lammps-stage-fe74f580-fc11-49ab-a644-52bd5aa810e3 MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Minimize { Class ::MD::LAMMPS::Stage::Minimize Version 1.2 Id md-lammps-stage-fe74f580-fc11-49ab-a644-52bd5aa810e3 Options {-fixy 0 -fixxy 0 -method cg -fixz 0 -fixxz 0 -maxiter 5000 -dmax 0.04 -vmax 0.01 -relaxcell no -etol 0.0 -linesearch fast -maxeval 10000 -trajectory 0 -pressure {1.0 1.0 1.0 0.0 0.0 0.0 bar} -fixyz 0 -ftol 1.0 -trajectorysteps 100 -fixx 0 -ff ::fF0 -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,anchor n in,connectedFrom {md-lammps-stage-a728f732-cbd1-48f7-b3d8-e0a8326059a2 out}} myOutput {out,text out out,connectedTo {md-lammps-stage-95fcb193-aabe-461e-ab7b-8fe339f2d3bb in} out,anchor s} } } md-lammps-stage-022d3947-de4e-4e96-886b-35d83302eff7 MD::LAMMPS::Batch ::MD::LAMMPS::Stage::NVT { Class ::MD::LAMMPS::Stage::NVT Version 1.2 Id md-lammps-stage-022d3947-de4e-4e96-886b-35d83302eff7 Options {-finaltemperature {$T} -trajectorysampling {0 frames} -timestep {$tstep} -langevin_damping {100.0 fs} -langevin_seed 53 -nose_hoover_drag 1.0 -nose_hoover_damping {100.0 fs} -time {25 ps} -temperaturecontrol Nose-Hoover -dpd_seed 1234567 -initialtemperature {$Thot} -sampling {10000 samples} -rescaling_interval 100 -berendsen_damping {100.0 fs} -rescaling_fraction 1.0 -nativetrajectory 0 -rescaling_window 20 -ff ::fF0 -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,anchor n in,connectedFrom {md-lammps-stage-95fcb193-aabe-461e-ab7b-8fe339f2d3bb out}} myOutput {out,text out out,connectedTo {md-lammps-stage-8ba3847f-3e29-4bca-a9e4-721bc3d06a82 in} out,anchor s} } } } Connections { md-lammps-stage-fe74f580-fc11-49ab-a644-52bd5aa810e3,md-lammps-stage-95fcb193-aabe-461e-ab7b-8fe339f2d3bb 1 md-stage-start-e36fce7a-af86-4fda-8e8a-9166c73da2d2,md-lammps-stage-a728f732-cbd1-48f7-b3d8-e0a8326059a2 1 md-lammps-stage-8ba3847f-3e29-4bca-a9e4-721bc3d06a82,md-lammps-stage-a95b5de5-207e-4b55-9252-9a98e953105c 1 md-lammps-stage-95fcb193-aabe-461e-ab7b-8fe339f2d3bb,md-lammps-stage-022d3947-de4e-4e96-886b-35d83302eff7 1 md-lammps-stage-a728f732-cbd1-48f7-b3d8-e0a8326059a2,md-lammps-stage-fe74f580-fc11-49ab-a644-52bd5aa810e3 1 md-lammps-stage-022d3947-de4e-4e96-886b-35d83302eff7,md-lammps-stage-8ba3847f-3e29-4bca-a9e4-721bc3d06a82 1 } ViewControl-canvas_flowchart { Class ::MDFC::CanvasFlowchart Version 1.2 Background #eff0f1 Steps { md-flowchart-rectangle-b13f3377-f2ed-4a09-8e72-6e7749a37f4a ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-b13f3377-f2ed-4a09-8e72-6e7749a37f4a Options {-height 148 -selected 0 -description {Temp: $T Press: $P Time: 50 ps Step: $tstep Constraints: isotropic Control: Nose-Hoover T & P Sampling: 10000 samples Trajectory: 0 frames} -fill LightBlue -x 680 -width 160 -y 14 -title NPT -stage md-lammps-stage-a95b5de5-207e-4b55-9252-9a98e953105c} } md-flowchart-rectangle-9af0e496-f6f8-4bde-a488-43e0b2da5890 ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-9af0e496-f6f8-4bde-a488-43e0b2da5890 Options {-height 148 -selected 0 -description {Temp: $T Press: $Pinit --> $P Time: 50 ps Step: $tstep Constraints: isotropic Control: Nose-Hoover T & P Sampling: 10000 samples Trajectory: 0 frames} -fill LightBlue -x 490 -width 160 -y 164 -title NPT -stage md-lammps-stage-8ba3847f-3e29-4bca-a9e4-721bc3d06a82} } md-flowchart-oval-0eafd837-faf6-4cfd-8cb6-db6f758f0dc0 ::MDFC::CanvasFlowchart::Oval { Class ::MDFC::CanvasFlowchart::Oval Version 1.2 Id md-flowchart-oval-0eafd837-faf6-4cfd-8cb6-db6f758f0dc0 Options {-height 164 -selected 0 -description {3-d periodic Cutoff: 9.5 Skin: 2.0 W/ tail corrections Run LAMMPS on GPU} -fill LightBlue -x 110 -width 160 -y 94 -title Initialize -stage md-lammps-stage-a728f732-cbd1-48f7-b3d8-e0a8326059a2} } md-flowchart-rectangle-e8e037ef-2adf-4735-a905-ff073c57ce52 ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-e8e037ef-2adf-4735-a905-ff073c57ce52 Options {-height 120 -selected 0 -description {Temp: $Thot --> $T Time: 25 ps Step: $tstep Control: Nose-Hoover Sampling: 10000 samples Trajectory: 0 frames} -fill LightBlue -x 490 -width 160 -y 14 -title NVT -stage md-lammps-stage-022d3947-de4e-4e96-886b-35d83302eff7} } md-flowchart-rectangle-af18819a-b175-4e41-814e-d09b56ea94f2 ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-af18819a-b175-4e41-814e-d09b56ea94f2 Options {-height 120 -selected 0 -description {Initial velocities for $Thot No net translation Random seed: 72489} -fill LightBlue -x 300 -width 160 -y 164 -title velocities -stage md-lammps-stage-95fcb193-aabe-461e-ab7b-8fe339f2d3bb} } md-flowchart-rectangle-d37ed0b4-e0ce-430c-8ccc-31c7e557ab3e ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-d37ed0b4-e0ce-430c-8ccc-31c7e557ab3e Options {-height 120 -selected 0 -description {Optimization of atom positions, Method: Conjugate gradients Econvergence = 0.0 Fconvergence = 1.0} -fill LightBlue -x 300 -width 160 -y 13 -title Minimize -stage md-lammps-stage-fe74f580-fc11-49ab-a644-52bd5aa810e3} } md-flowchart-circle1-87083fdc-8520-4a77-a377-fb9868b7e505 ::MDFC::CanvasFlowchart::Circle1 { Class ::MDFC::CanvasFlowchart::Circle1 Version 1.2 Id md-flowchart-circle1-87083fdc-8520-4a77-a377-fb9868b7e505 Options {-height 50 -selected 0 -description {} -fill LightBlue -x 110 -width 50 -y 14 -title Start -stage md-stage-start-e36fce7a-af86-4fda-8e8a-9166c73da2d2} } } Connections { md-flowchart-rectangle-9af0e496-f6f8-4bde-a488-43e0b2da5890,md-flowchart-rectangle-b13f3377-f2ed-4a09-8e72-6e7749a37f4a 126 md-flowchart-rectangle-e8e037ef-2adf-4735-a905-ff073c57ce52,md-flowchart-rectangle-9af0e496-f6f8-4bde-a488-43e0b2da5890 150 md-flowchart-rectangle-d37ed0b4-e0ce-430c-8ccc-31c7e557ab3e,md-flowchart-rectangle-af18819a-b175-4e41-814e-d09b56ea94f2 138 md-flowchart-rectangle-af18819a-b175-4e41-814e-d09b56ea94f2,md-flowchart-rectangle-e8e037ef-2adf-4735-a905-ff073c57ce52 144 md-flowchart-oval-0eafd837-faf6-4cfd-8cb6-db6f758f0dc0,md-flowchart-rectangle-d37ed0b4-e0ce-430c-8ccc-31c7e557ab3e 156 md-flowchart-circle1-87083fdc-8520-4a77-a377-fb9868b7e505,md-flowchart-oval-0eafd837-faf6-4cfd-8cb6-db6f758f0dc0 24 } } } } md-stage-variables-6c09f6c7-4ae5-4d6c-a7a2-e6af1a59281c {} ::MD::Stage::Variables { Class ::MD::Stage::Variables Version 1.2 Id md-stage-variables-6c09f6c7-4ae5-4d6c-a7a2-e6af1a59281c Options {-data {{tstep 1 fs} {Thot 550 K} {T 300 K} {Pinit 1000 atm} {P 1 atm} {rhox 1.04 {}}} -stageid 1 -stdout stdout -master .dialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-stage-start-50f44b9c-90ff-4d0a-b83d-2a663cdf5fee {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-50f44b9c-90ff-4d0a-b83d-2a663cdf5fee Options {-description {More details on .... Thermoset crosslinking process} -summary {Thermoset crosslinking process} -stageid 1 -stdout stdout -master .medea.dialog8 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } } Connections { md-stage-variables-6c09f6c7-4ae5-4d6c-a7a2-e6af1a59281c,md-lammps-stage-772f33fc-eb82-4b80-a449-50917bcc9c73 1 md-lammps-stage-772f33fc-eb82-4b80-a449-50917bcc9c73,md-stage-setcell-9e4860af-dde9-4cea-8dea-ce82639c2cfb 1 md-stage-start-50f44b9c-90ff-4d0a-b83d-2a663cdf5fee,md-stage-variables-6c09f6c7-4ae5-4d6c-a7a2-e6af1a59281c 1 } ViewControl-canvas_flowchart { Class ::MDFC::CanvasFlowchart Version 1.2 Background #eff0f1 Steps { md-flowchart-oval-1b7fa2d9-ee1e-4454-a25e-1067c85d8f47 ::MDFC::CanvasFlowchart::Oval { Class ::MDFC::CanvasFlowchart::Oval Version 1.2 Id md-flowchart-oval-1b7fa2d9-ee1e-4454-a25e-1067c85d8f47 Options {-height 224 -selected 0 -description {tstep = 1 fs Thot = 550 K T = 300 K Pinit = 1000 atm P = 1 atm ...} -fill #e6eb7a -x 110 -width 160 -y 94 -title Variables -stage md-stage-variables-6c09f6c7-4ae5-4d6c-a7a2-e6af1a59281c} } md-flowchart-rectangle-6347c828-f98d-4762-b9be-8a09a12031e7 ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-6347c828-f98d-4762-b9be-8a09a12031e7 Options {-height 120 -selected 0 -description {Set the cell for density $rhox} -fill #e6eb7a -x 300 -width 160 -y 14 -title {Set Cell} -stage md-stage-setcell-9e4860af-dde9-4cea-8dea-ce82639c2cfb} } md-flowchart-rectangle-d614e698-f9f3-4d95-8a05-46365a525192 ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-d614e698-f9f3-4d95-8a05-46365a525192 Options {-height 120 -selected 0 -description {} -fill #e6eb7a -x 110 -width 160 -y 348 -title LAMMPS -stage md-lammps-stage-772f33fc-eb82-4b80-a449-50917bcc9c73} } md-flowchart-circle1-14a7713e-eabf-4300-8802-411effc8d219 ::MDFC::CanvasFlowchart::Circle1 { Class ::MDFC::CanvasFlowchart::Circle1 Version 1.2 Id md-flowchart-circle1-14a7713e-eabf-4300-8802-411effc8d219 Options {-height 50 -selected 0 -description {} -fill #e6eb7a -x 110 -width 50 -y 14 -title Start -stage md-stage-start-50f44b9c-90ff-4d0a-b83d-2a663cdf5fee} } } Connections { md-flowchart-oval-1b7fa2d9-ee1e-4454-a25e-1067c85d8f47,md-flowchart-rectangle-d614e698-f9f3-4d95-8a05-46365a525192 74 md-flowchart-circle1-14a7713e-eabf-4300-8802-411effc8d219,md-flowchart-oval-1b7fa2d9-ee1e-4454-a25e-1067c85d8f47 32 md-flowchart-rectangle-d614e698-f9f3-4d95-8a05-46365a525192,md-flowchart-rectangle-6347c828-f98d-4762-b9be-8a09a12031e7 80 } } } 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 pcff+ scalar ::__fffile Forcefields.kit::organic/pcff+.frc scalar ::MedeADb C:/MD_3.10.0/Databases/MedeA.db array ::Units {scalar energy eV} object ::system {::System {@Title amorphous(poly(vinyl_benzene)) @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} FFAtomType string {{}} FFCharge double 0.0 Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 WyckoffPosition int -1 @end @data 6 {} c1 -0.052999999999999999 {0.624945060246 0.474339014811 0.535801158201} vinyl_benzene_1::C1 1 -1 6 {} c3 -0.159 {0.596130813349 0.46762088353 0.552747252742} vinyl_benzene_1::C2 2 -1 1 {} hc 0.052999999999999999 {0.589323295167 0.444935777223 0.548207225373} vinyl_benzene_1::H1 3 -1 1 {} hc 0.052999999999999999 {0.599795458278 0.470122809085 0.576070639006} vinyl_benzene_1::H2 4 -1 1 {} hc 0.052999999999999999 {0.630808907709 0.496998082665 0.53871464089} vinyl_benzene_1::H3 5 -1 6 {} cp 0.0 {0.61842589099 0.470945577398 0.502305899696} vinyl_benzene_1::C3 6 -1 1 {} hc 0.1268 {0.644535088464 0.495545723335 0.435750274059} vinyl_benzene_1::H4 7 -1 6 {} cp -0.1268 {0.638051343278 0.483080458625 0.481528227597} vinyl_benzene_1::C4 8 -1 1 {} hc 0.1268 {0.659761306125 0.490766841389 0.48848511612} vinyl_benzene_1::H5 9 -1 6 {} cp -0.1268 {0.629672446356 0.485260983255 0.451744938861} vinyl_benzene_1::C5 10 -1 6 {} cp -0.1268 {0.591731712432 0.458354267735 0.492808475274} vinyl_benzene_1::C6 11 -1 1 {} hc 0.1268 {0.577488344582 0.446883776788 0.50852762601} vinyl_benzene_1::H6 12 -1 6 {} cp -0.1268 {0.583368757294 0.460523757082 0.462950097344} vinyl_benzene_1::C7 13 -1 1 {} hc 0.1268 {0.562195907919 0.451529810965 0.45564751593} vinyl_benzene_1::H7 14 -1 6 {} cp -0.1268 {0.602157871055 0.474400353922 0.442549440255} vinyl_benzene_1::C8 15 -1 1 {} hc 0.1268 {0.595265161722 0.476917020154 0.419541487708} vinyl_benzene_1::H8 16 -1 6 {} c1 -0.052999999999999999 {0.658156020227 0.454902816038 0.583880241134} vinyl_benzene_2::C1 17 -1 6 {} c2 -0.106 {0.650633762726 0.451677701098 0.547674178724} vinyl_benzene_2::C2 18 -1 1 {} hc 0.052999999999999999 {0.670900355132 0.455790715563 0.535166854629} vinyl_benzene_2::H1 19 -1 1 {} hc 0.052999999999999999 {0.64345499921 0.429043311266 0.543345649223} vinyl_benzene_2::H2 20 -1 1 {} hc 0.052999999999999999 {0.671205980363 0.474705957361 0.589524292737} vinyl_benzene_2::H3 21 -1 6 {} cp 0.0 {0.675095069488 0.426328811956 0.592740047328} vinyl_benzene_2::C3 22 -1 1 {} hc 0.1268 {0.725573121795 0.376508866429 0.566231844414} vinyl_benzene_2::H4 23 -1 6 {} cp -0.1268 {0.694251246468 0.412310894805 0.5726847116} vinyl_benzene_2::C4 24 -1 1 {} hc 0.1268 {0.696529203498 0.420733563933 0.550212669273} vinyl_benzene_2::H5 25 -1 6 {} cp -0.1268 {0.710550807031 0.387357924512 0.581691932686} vinyl_benzene_2::C5 26 -1 6 {} cp -0.1268 {0.671827107099 0.414957296486 0.621449646542} vinyl_benzene_2::C6 27 -1 1 {} hc 0.1268 {0.656471604675 0.425379017257 0.636828002426} vinyl_benzene_2::H6 28 -1 6 {} cp -0.1268 {0.688222228207 0.390243080445 0.630403907247} vinyl_benzene_2::C7 29 -1 1 {} hc 0.1268 {0.685988465663 0.381811715273 0.652912337387} vinyl_benzene_2::H7 30 -1 6 {} cp -0.1268 {0.707546705382 0.376440291571 0.610575737561} vinyl_benzene_2::C8 31 -1 1 {} hc 0.1268 {0.720287276434 0.357166693666 0.617601931898} vinyl_benzene_2::H8 32 -1 6 {} c1 -0.052999999999999999 {0.617835725674 0.487483632415 0.598226630878} vinyl_benzene_3::C1 33 -1 6 {} c2 -0.106 {0.629115510498 0.45530583673 0.59988023583} vinyl_benzene_3::C2 34 -1 1 {} hc 0.052999999999999999 {0.632227336322 0.448783334692 0.622885702283} vinyl_benzene_3::H1 35 -1 1 {} hc 0.052999999999999999 {0.61348508821 0.440416231543 0.589079720383} vinyl_benzene_3::H2 36 -1 1 {} hc 0.052999999999999999 {0.593764496589 0.488180689287 0.600383208025} vinyl_benzene_3::H3 37 -1 6 {} cp 0.0 {0.627543202313 0.499733939155 0.567873623033} vinyl_benzene_3::C3 38 -1 1 {} hc 0.1268 {0.682880580966 0.496807216032 0.514145654762} vinyl_benzene_3::H4 39 -1 6 {} cp -0.1268 {0.655541962475 0.490774054558 0.552855354156} vinyl_benzene_3::C4 40 -1 1 {} hc 0.1268 {0.670440483524 0.475355194894 0.562325896114} vinyl_benzene_3::H5 41 -1 6 {} cp -0.1268 {0.662305819967 0.502897750561 0.525224644353} vinyl_benzene_3::C5 42 -1 6 {} cp -0.1268 {0.608947088215 0.519976701175 0.553790477742} vinyl_benzene_3::C6 43 -1 1 {} hc 0.1268 {0.588571991288 0.527004388259 0.564599186022} vinyl_benzene_3::H6 44 -1 6 {} cp -0.1268 {0.616293359636 0.531298030999 0.525842279616} vinyl_benzene_3::C7 45 -1 1 {} hc 0.1268 {0.60131693433 0.546707507641 0.514942998503} vinyl_benzene_3::H7 46 -1 6 {} cp -0.1268 {0.642764237796 0.52290466068 0.511699468991} vinyl_benzene_3::C8 47 -1 1 {} hc 0.1268 {0.648091372301 0.531976049325 0.490010860342} vinyl_benzene_3::H8 48 -1 6 {} c1 -0.052999999999999999 {0.6261558467 0.540916385039 0.617298925899} vinyl_benzene_4::C1 49 -1 6 {} c2 -0.106 {0.632667825132 0.507072459469 0.623141637689} vinyl_benzene_4::C2 50 -1 1 {} hc 0.052999999999999999 {0.656358235229 0.503266505419 0.623291516912} vinyl_benzene_4::H1 51 -1 1 {} hc 0.052999999999999999 {0.623522071635 0.500841442942 0.644578417273} vinyl_benzene_4::H2 52 -1 1 {} hc 0.052999999999999999 {0.604179468518 0.543354792629 0.607680950891} vinyl_benzene_4::H3 53 -1 6 {} cp 0.0 {0.650501332302 0.552935848862 0.594503208963} vinyl_benzene_4::C3 54 -1 1 {} hc 0.1268 {0.686554427091 0.615635187365 0.571124510332} vinyl_benzene_4::H4 55 -1 6 {} cp -0.1268 {0.660260274268 0.582693430686 0.5942624764} vinyl_benzene_4::C4 56 -1 1 {} hc 0.1268 {0.653343650159 0.597857765263 0.611301634631} vinyl_benzene_4::H5 57 -1 6 {} cp -0.1268 {0.679644563201 0.592517694626 0.571857398132} vinyl_benzene_4::C5 58 -1 6 {} cp -0.1268 {0.66226546883 0.533398920513 0.574105545549} vinyl_benzene_4::C6 59 -1 1 {} hc 0.1268 {0.65702135091 0.510635094244 0.575911548425} vinyl_benzene_4::H6 60 -1 6 {} cp -0.1268 {0.681525189301 0.543213156693 0.551760502011} vinyl_benzene_4::C7 61 -1 1 {} hc 0.1268 {0.689848527101 0.527660077724 0.535279811342} vinyl_benzene_4::H7 62 -1 6 {} cp -0.1268 {0.689972465023 0.572760061645 0.550573233647} vinyl_benzene_4::C8 63 -1 1 {} hc 0.1268 {0.704666051934 0.580453271486 0.533007743781} vinyl_benzene_4::H8 64 -1 6 {} c1 -0.052999999999999999 {0.615155125633 0.595267456831 0.642556302338} vinyl_benzene_5::C1 65 -1 6 {} c2 -0.106 {0.627976888575 0.558870942588 0.646972436955} vinyl_benzene_5::C2 66 -1 1 {} hc 0.052999999999999999 {0.650079511553 0.557658873898 0.655605877773} vinyl_benzene_5::H1 67 -1 1 {} hc 0.052999999999999999 {0.613798963879 0.547124821593 0.662836564762} vinyl_benzene_5::H2 68 -1 1 {} hc 0.052999999999999999 {0.591123119488 0.593003226281 0.640130682853} vinyl_benzene_5::H3 69 -1 6 {} cp 0.0 {0.62399855486 0.610299926899 0.61266830604} vinyl_benzene_5::C3 70 -1 1 {} hc 0.1268 {0.633715321655 0.678005444836 0.580340121429} vinyl_benzene_5::H4 71 -1 6 {} cp -0.1268 {0.62639875486 0.64099868421 0.610274675012} vinyl_benzene_5::C4 72 -1 1 {} hc 0.1268 {0.62328138725 0.65496427564 0.629743859038} vinyl_benzene_5::H5 73 -1 6 {} cp -0.1268 {0.632639962978 0.65400938453 0.582451528327} vinyl_benzene_5::C5 74 -1 6 {} cp -0.1268 {0.627518893015 0.592748072552 0.587300956351} vinyl_benzene_5::C6 75 -1 1 {} hc 0.1268 {0.624039432414 0.569164053881 0.588661556998} vinyl_benzene_5::H6 76 -1 6 {} cp -0.1268 {0.634740600701 0.605641689423 0.56008116865} vinyl_benzene_5::C7 77 -1 1 {} hc 0.1268 {0.638408378069 0.591699356146 0.540732060237} vinyl_benzene_5::H7 78 -1 6 {} cp -0.1268 {0.63726996525 0.636219511057 0.557687563503} vinyl_benzene_5::C8 79 -1 1 {} hc 0.1268 {0.64294700056 0.646254786098 0.536476398935} vinyl_benzene_5::H8 80 -1 6 {} c1 -0.052999999999999999 {0.651150687681 0.628102548299 0.684330471777} vinyl_benzene_6::C1 81 -1 6 {} c2 -0.106 {0.618328439435 0.615811459784 0.673338146165} vinyl_benzene_6::C2 82 -1 1 {} hc 0.052999999999999999 {0.608344861529 0.603610624382 0.691291456113} vinyl_benzene_6::H1 83 -1 1 {} hc 0.052999999999999999 {0.604672237518 0.635408868537 0.66977742992} vinyl_benzene_6::H2 84 -1 1 {} hc 0.052999999999999999 {0.667644175016 0.610400578389 0.682137209488} vinyl_benzene_6::H3 85 -1 6 {} cp 0.0 {0.649083061201 0.638055009454 0.717161109281} vinyl_benzene_6::C3 86 -1 1 {} hc 0.1268 {0.641414517309 0.702582584247 0.755639724716} vinyl_benzene_6::H4 87 -1 6 {} cp -0.1268 {0.643414641832 0.668035243153 0.722814568454} vinyl_benzene_6::C4 88 -1 1 {} hc 0.1268 {0.637514477285 0.682754384628 0.704641017302} vinyl_benzene_6::H5 89 -1 6 {} cp -0.1268 {0.645408585018 0.679170622445 0.751524613433} vinyl_benzene_6::C5 90 -1 6 {} cp -0.1268 {0.65504093875 0.618791728503 0.740939128117} vinyl_benzene_6::C6 91 -1 1 {} hc 0.1268 {0.657713487582 0.595023727882 0.737318747046} vinyl_benzene_6::H6 92 -1 6 {} cp -0.1268 {0.657404197397 0.63041199525 0.769819918718} vinyl_benzene_6::C7 93 -1 1 {} hc 0.1268 {0.663109807457 0.615893630832 0.788264450788} vinyl_benzene_6::H7 94 -1 6 {} cp -0.1268 {0.652640088919 0.660450040729 0.77492245151} vinyl_benzene_6::C8 95 -1 1 {} hc 0.1268 {0.654610160101 0.669298762799 0.797237718782} vinyl_benzene_6::H8 96 -1 6 {} c1 -0.052999999999999999 {0.692546986054 0.667008354917 0.687548989811} vinyl_benzene_7::C1 97 -1 6 {} c2 -0.106 {0.662953939846 0.657615032156 0.668881204222} vinyl_benzene_7::C2 98 -1 1 {} hc 0.052999999999999999 {0.646344097174 0.674981165782 0.670614262752} vinyl_benzene_7::H1 99 -1 1 {} hc 0.052999999999999999 {0.668505914309 0.653896677664 0.645554257995} vinyl_benzene_7::H2 100 -1 1 {} hc 0.052999999999999999 {0.687406628992 0.663362541361 0.710802585878} vinyl_benzene_7::H3 101 -1 6 {} cp 0.0 {0.701032935752 0.699879704415 0.684489412902} vinyl_benzene_7::C3 102 -1 1 {} hc 0.1268 {0.675481035121 0.768870151848 0.701056212392} vinyl_benzene_7::H4 103 -1 6 {} cp -0.1268 {0.681876589798 0.721905185189 0.694592130352} vinyl_benzene_7::C4 104 -1 1 {} hc 0.1268 {0.660313292565 0.715944811256 0.703546294831} vinyl_benzene_7::H5 105 -1 6 {} cp -0.1268 {0.690401382002 0.751674902057 0.693150172442} vinyl_benzene_7::C5 106 -1 6 {} cp -0.1268 {0.728375314354 0.70763076099 0.672009279563} vinyl_benzene_7::C6 107 -1 1 {} hc 0.1268 {0.742891293922 0.690520414817 0.663231002016} vinyl_benzene_7::H6 108 -1 6 {} cp -0.1268 {0.736968174269 0.737330673276 0.670718023093} vinyl_benzene_7::C7 109 -1 1 {} hc 0.1268 {0.758382392554 0.743314031311 0.661311473092} vinyl_benzene_7::H7 110 -1 6 {} cp -0.1268 {0.718096669579 0.759345290366 0.681504294299} vinyl_benzene_7::C8 111 -1 1 {} hc 0.1268 {0.724987983934 0.782454425967 0.680975179373} vinyl_benzene_7::H8 112 -1 6 {} c1 -0.052999999999999999 {0.74437800141 0.646593413711 0.703518843394} vinyl_benzene_8::C1 113 -1 6 {} c2 -0.106 {0.719748010218 0.647397967904 0.680320369869} vinyl_benzene_8::C2 114 -1 1 {} hc 0.052999999999999999 {0.730601134637 0.65743547828 0.660585051083} vinyl_benzene_8::H1 115 -1 1 {} hc 0.052999999999999999 {0.712470619898 0.624723989361 0.675697014372} vinyl_benzene_8::H2 116 -1 1 {} hc 0.052999999999999999 {0.737650317974 0.633957830049 0.723006180941} vinyl_benzene_8::H3 117 -1 6 {} cp 0.0 {0.753456630207 0.678075075736 0.711720355215} vinyl_benzene_8::C3 118 -1 1 {} hc 0.1268 {0.749070378356 0.727389877939 0.768745115177} vinyl_benzene_8::H4 119 -1 6 {} cp -0.1268 {0.74540654534 0.689920656821 0.739254544677} vinyl_benzene_8::C4 120 -1 1 {} hc 0.1268 {0.731650565753 0.677090168964 0.754424759085} vinyl_benzene_8::H5 121 -1 6 {} cp -0.1268 {0.755043795596 0.718197772028 0.747243061964} vinyl_benzene_8::C5 122 -1 6 {} cp -0.1268 {0.770330746288 0.694657637135 0.692055307297} vinyl_benzene_8::C6 123 -1 1 {} hc 0.1268 {0.776196295886 0.685473829598 0.670543678098} vinyl_benzene_8::H6 124 -1 6 {} cp -0.1268 {0.77980419598 0.722960709428 0.699881531119} vinyl_benzene_8::C7 125 -1 1 {} hc 0.1268 {0.792926102535 0.735935136372 0.684410489065} vinyl_benzene_8::H7 126 -1 6 {} cp -0.1268 {0.772400884565 0.734684492543 0.727593443463} vinyl_benzene_8::C8 127 -1 1 {} hc 0.1268 {0.780248223819 0.756575257182 0.73389116197} vinyl_benzene_8::H8 128 -1 6 {} c1 -0.052999999999999999 {0.764207357918 0.597338022085 0.680750100011} vinyl_benzene_9::C1 129 -1 6 {} c2 -0.106 {0.770113279336 0.630925657597 0.686633686988} vinyl_benzene_9::C2 130 -1 1 {} hc 0.052999999999999999 {0.790172420117 0.632804397642 0.700031007139} vinyl_benzene_9::H1 131 -1 1 {} hc 0.052999999999999999 {0.773746765844 0.642084809804 0.665745011735} vinyl_benzene_9::H2 132 -1 1 {} hc 0.052999999999999999 {0.775334803171 0.584111768955 0.697626091897} vinyl_benzene_9::H3 133 -1 6 {} cp 0.0 {0.776643152483 0.589503047842 0.650403082439} vinyl_benzene_9::C3 134 -1 1 {} hc 0.1268 {0.807085955657 0.534452541874 0.609041490947} vinyl_benzene_9::H4 135 -1 6 {} cp -0.1268 {0.788076878289 0.561730498083 0.643670849503} vinyl_benzene_9::C4 136 -1 1 {} hc 0.1268 {0.789242948204 0.544585765564 0.660556614676} vinyl_benzene_9::H5 137 -1 6 {} cp -0.1268 {0.798076063476 0.556034915691 0.614674327316} vinyl_benzene_9::C5 138 -1 6 {} cp -0.1268 {0.775448812982 0.611618857118 0.628651999013} vinyl_benzene_9::C6 139 -1 1 {} hc 0.1268 {0.766858964947 0.633478555621 0.634318828532} vinyl_benzene_9::H6 140 -1 6 {} cp -0.1268 {0.784999392285 0.606026589756 0.600120078272} vinyl_benzene_9::C7 141 -1 1 {} hc 0.1268 {0.783460441456 0.623305337076 0.583310361244} vinyl_benzene_9::H7 142 -1 6 {} cp -0.1268 {0.796368435003 0.578333632736 0.592917971952} vinyl_benzene_9::C8 143 -1 1 {} hc 0.1268 {0.803917775992 0.573956540494 0.570468020973} vinyl_benzene_9::H8 144 -1 6 {} c1 -0.052999999999999999 {0.714540688395 0.595086353464 0.649956343301} vinyl_benzene_10::C1 145 -1 6 {} c2 -0.106 {0.73134111668 0.58911731949 0.679929835713} vinyl_benzene_10::C2 146 -1 1 {} hc 0.052999999999999999 {0.720167175545 0.601538104571 0.697427188474} vinyl_benzene_10::H1 147 -1 1 {} hc 0.052999999999999999 {0.729378071151 0.565666916252 0.685059923632} vinyl_benzene_10::H2 148 -1 1 {} hc 0.052999999999999999 {0.691370215947 0.595206939951 0.656536390974} vinyl_benzene_10::H3 149 -1 6 {} cp 0.0 {0.716869726252 0.570204318911 0.626172853798} vinyl_benzene_10::C3 150 -1 1 {} hc 0.1268 {0.760280643931 0.543919018002 0.570678249555} vinyl_benzene_10::H4 151 -1 6 {} cp -0.1268 {0.741286224241 0.567673599698 0.607701565013} vinyl_benzene_10::C4 152 -1 1 {} hc 0.1268 {0.759802831791 0.58262254642 0.610093109256} vinyl_benzene_10::H5 153 -1 6 {} cp -0.1268 {0.741672238282 0.545602106031 0.585794077484} vinyl_benzene_10::C5 154 -1 6 {} cp -0.1268 {0.69321098658 0.550707488406 0.623054833721} vinyl_benzene_10::C6 155 -1 1 {} hc 0.1268 {0.673900314417 0.553275963762 0.636712179525} vinyl_benzene_10::H6 156 -1 6 {} cp -0.1268 {0.694027142371 0.528355354045 0.602245491417} vinyl_benzene_10::C7 157 -1 1 {} hc 0.1268 {0.675974956493 0.512704338028 0.600873991206} vinyl_benzene_10::H7 158 -1 6 {} cp -0.1268 {0.717944504667 0.525848579668 0.583346723384} vinyl_benzene_10::C8 159 -1 1 {} hc 0.1268 {0.718207072721 0.508569289699 0.566582281477} vinyl_benzene_10::H8 160 -1 6 {} c1 -0.052999999999999999 {0.691655477923 0.623135348417 0.61838537084} vinyl_benzene_11::C1 161 -1 6 {} c2 -0.106 {0.717471286955 0.621941931825 0.636499143129} vinyl_benzene_11::C2 162 -1 1 {} hc 0.052999999999999999 {0.737529863005 0.623253937279 0.623410533988} vinyl_benzene_11::H1 163 -1 1 {} hc 0.052999999999999999 {0.716077759615 0.638153196465 0.650917375505} vinyl_benzene_11::H2 164 -1 1 {} hc 0.052999999999999999 {0.691620151947 0.605561675918 0.602141495878} vinyl_benzene_11::H3 165 -1 6 {} cp 0.0 {0.693784569636 0.654004041701 0.604160398772} vinyl_benzene_11::C3 166 -1 1 {} hc 0.1268 {0.745733396751 0.697886032009 0.571514144848} vinyl_benzene_11::H4 167 -1 6 {} cp -0.1268 {0.721668015835 0.664355665262 0.595402066477} vinyl_benzene_11::C4 168 -1 1 {} hc 0.1268 {0.74157878749 0.652501811517 0.602153486348} vinyl_benzene_11::H5 169 -1 6 {} cp -0.1268 {0.724023833034 0.689855987936 0.578291303851} vinyl_benzene_11::C5 170 -1 6 {} cp -0.1268 {0.668845859927 0.670659116048 0.598337151179} vinyl_benzene_11::C6 171 -1 1 {} hc 0.1268 {0.648187371647 0.664870097489 0.608315046233} vinyl_benzene_11::H6 172 -1 6 {} cp -0.1268 {0.670887766994 0.695624915952 0.580068827105} vinyl_benzene_11::C7 173 -1 1 {} hc 0.1268 {0.650955712708 0.707510551678 0.57358853909} vinyl_benzene_11::H7 174 -1 6 {} cp -0.1268 {0.698547728016 0.705096114835 0.569902462202} vinyl_benzene_11::C8 175 -1 1 {} hc 0.1268 {0.700178030676 0.724236799169 0.55536804382} vinyl_benzene_11::H8 176 -1 6 {} c1 -0.052999999999999999 {0.658202128626 0.584795756781 0.650715850379} vinyl_benzene_12::C1 177 -1 6 {} c2 -0.106 {0.665970366555 0.619431180658 0.641965495082} vinyl_benzene_12::C2 178 -1 1 {} hc 0.052999999999999999 {0.646289714221 0.630381109704 0.634329425855} vinyl_benzene_12::H1 179 -1 1 {} hc 0.052999999999999999 {0.673655600562 0.629902368964 0.661556434975} vinyl_benzene_12::H2 180 -1 1 {} hc 0.052999999999999999 {0.650821798016 0.574020252189 0.630356265544} vinyl_benzene_12::H3 181 -1 6 {} cp 0.0 {0.631442158806 0.584055843401 0.674082541079} vinyl_benzene_12::C3 182 -1 1 {} hc 0.1268 {0.618244311731 0.605087209182 0.745823221076} vinyl_benzene_12::H4 183 -1 6 {} cp -0.1268 {0.6370247387 0.594472019348 0.702900965137} vinyl_benzene_12::C4 184 -1 1 {} hc 0.1268 {0.659207237977 0.601254377872 0.708950351248} vinyl_benzene_12::H5 185 -1 6 {} cp -0.1268 {0.613915197081 0.596214457238 0.723854943596} vinyl_benzene_12::C5 186 -1 6 {} cp -0.1268 {0.60181944212 0.574274873044 0.666774516295} vinyl_benzene_12::C6 187 -1 1 {} hc 0.1268 {0.596714476055 0.565152734506 0.644647788865} vinyl_benzene_12::H6 188 -1 6 {} cp -0.1268 {0.579270037391 0.575945709998 0.68804757632} vinyl_benzene_12::C7 189 -1 1 {} hc 0.1268 {0.556926475765 0.568709508634 0.682458456597} vinyl_benzene_12::H7 190 -1 6 {} cp -0.1268 {0.585283999852 0.586846893071 0.716421091532} vinyl_benzene_12::C8 191 -1 1 {} hc 0.1268 {0.567618874758 0.587999825126 0.732836569235} vinyl_benzene_12::H8 192 -1 6 {} c1 -0.052999999999999999 {0.681969051577 0.529341848277 0.662318989435} vinyl_benzene_13::C1 193 -1 6 {} c2 -0.106 {0.685800037296 0.564498134522 0.664766138805} vinyl_benzene_13::C2 194 -1 1 {} hc 0.052999999999999999 {0.688249126685 0.570247374894 0.688120440264} vinyl_benzene_13::H1 195 -1 1 {} hc 0.052999999999999999 {0.705056189008 0.568796292102 0.654381145769} vinyl_benzene_13::H2 196 -1 1 {} hc 0.052999999999999999 {0.680085443192 0.523714247184 0.639044151577} vinyl_benzene_13::H3 197 -1 6 {} cp 0.0 {0.655267377349 0.514816599291 0.678117093369} vinyl_benzene_13::C3 198 -1 1 {} hc 0.1268 {0.628422471855 0.444574273146 0.687298764147} vinyl_benzene_13::H4 199 -1 6 {} cp -0.1268 {0.653853923042 0.483644557525 0.677356638432} vinyl_benzene_13::C4 200 -1 1 {} hc 0.1268 {0.672335537107 0.471075163817 0.668154990252} vinyl_benzene_13::H5 201 -1 6 {} cp -0.1268 {0.629137418989 0.468752025018 0.687927962359} vinyl_benzene_13::C5 202 -1 6 {} cp -0.1268 {0.632287311113 0.530877912743 0.690853298328} vinyl_benzene_13::C6 203 -1 1 {} hc 0.1268 {0.633893289523 0.554654305909 0.693112790186} vinyl_benzene_13::H6 204 -1 6 {} cp -0.1268 {0.60678876305 0.515721680556 0.700968022023} vinyl_benzene_13::C7 205 -1 1 {} hc 0.1268 {0.588172148305 0.528068478104 0.709929495529} vinyl_benzene_13::H7 206 -1 6 {} cp -0.1268 {0.605361522335 0.484619656056 0.699264487998} vinyl_benzene_13::C8 207 -1 1 {} hc 0.1268 {0.585569617994 0.472944933227 0.706670308032} vinyl_benzene_13::H8 208 -1 6 {} c1 -0.052999999999999999 {0.717108891898 0.520301510992 0.707095200683} vinyl_benzene_14::C1 209 -1 6 {} c2 -0.106 {0.711613823811 0.51515894402 0.673724480845} vinyl_benzene_14::C2 210 -1 1 {} hc 0.052999999999999999 {0.730000225329 0.524696825948 0.66136587946} vinyl_benzene_14::H1 211 -1 1 {} hc 0.052999999999999999 {0.710970810112 0.491425838613 0.669572359423} vinyl_benzene_14::H2 212 -1 1 {} hc 0.052999999999999999 {0.717144091798 0.54397877767 0.711661390761} vinyl_benzene_14::H3 213 -1 6 {} cp 0.0 {0.747522117872 0.507293136643 0.715013234622} vinyl_benzene_14::C3 214 -1 1 {} hc 0.1268 {0.800308946586 0.461308012741 0.687076010609} vinyl_benzene_14::H4 215 -1 6 {} cp -0.1268 {0.761532398584 0.487926019884 0.695438880425} vinyl_benzene_14::C4 216 -1 1 {} hc 0.1268 {0.750741814128 0.48180847166 0.67476242661} vinyl_benzene_14::H5 217 -1 6 {} cp -0.1268 {0.789407416998 0.476436229434 0.702345431836} vinyl_benzene_14::C5 218 -1 6 {} cp -0.1268 {0.761317498155 0.515086118402 0.741696434909} vinyl_benzene_14::C6 219 -1 1 {} hc 0.1268 {0.750267743633 0.530067199117 0.757104064659} vinyl_benzene_14::H6 220 -1 6 {} cp -0.1268 {0.789208369928 0.503640709476 0.748590585352} vinyl_benzene_14::C7 221 -1 1 {} hc 0.1268 {0.799966448571 0.509729130244 0.769308882805} vinyl_benzene_14::H7 222 -1 6 {} cp -0.1268 {0.803296739197 0.484348105594 0.728893334526} vinyl_benzene_14::C8 223 -1 1 {} hc 0.1268 {0.825094781297 0.475525821705 0.734184780318} vinyl_benzene_14::H8 224 -1 6 {} c1 -0.052999999999999999 {0.690977868723 0.47226948254 0.718553224663} vinyl_benzene_15::C1 225 -1 6 {} c2 -0.106 {0.693091246484 0.505489893554 0.725496091047} vinyl_benzene_15::C2 226 -1 1 {} hc 0.052999999999999999 {0.671876238433 0.51597893807 0.720886779583} vinyl_benzene_15::H1 227 -1 1 {} hc 0.052999999999999999 {0.698309531365 0.508058102071 0.7486089975} vinyl_benzene_15::H2 228 -1 1 {} hc 0.052999999999999999 {0.686396559515 0.469769344508 0.695318447524} vinyl_benzene_15::H3 229 -1 6 {} cp 0.0 {0.663764719141 0.460552070776 0.736223363634} vinyl_benzene_15::C3 230 -1 1 {} hc 0.1268 {0.620395159516 0.486775752488 0.792668248768} vinyl_benzene_15::H4 231 -1 6 {} cp -0.1268 {0.653224879776 0.479221577202 0.759135458407} vinyl_benzene_15::C4 232 -1 1 {} hc 0.1268 {0.66500400789 0.499789867459 0.7641138743} vinyl_benzene_15::H5 233 -1 6 {} cp -0.1268 {0.628243157979 0.471937876897 0.775221570814} vinyl_benzene_15::C5 234 -1 6 {} cp -0.1268 {0.648906311039 0.434123156235 0.730045353631} vinyl_benzene_15::C6 235 -1 1 {} hc 0.1268 {0.656486508102 0.419539222865 0.712605839004} vinyl_benzene_15::H6 236 -1 6 {} cp -0.1268 {0.623440229856 0.426714282944 0.746790136302} vinyl_benzene_15::C7 237 -1 1 {} hc 0.1268 {0.611721084956 0.406188187452 0.74241577774} vinyl_benzene_15::H7 238 -1 6 {} cp -0.1268 {0.613180653528 0.445910036049 0.769182075628} vinyl_benzene_15::C8 239 -1 1 {} hc 0.1268 {0.593323173637 0.440401480684 0.781718102171} vinyl_benzene_15::H8 240 -1 6 {} c1 -0.052999999999999999 {0.72228949785 0.445092984678 0.757480703228} vinyl_benzene_16::C1 241 -1 6 {} c2 -0.106 {0.721567638501 0.455649985352 0.725448107916} vinyl_benzene_16::C2 242 -1 1 {} hc 0.052999999999999999 {0.739858889705 0.470833088474 0.721781577845} vinyl_benzene_16::H1 243 -1 1 {} hc 0.052999999999999999 {0.723878963911 0.436703986109 0.710754926635} vinyl_benzene_16::H2 244 -1 1 {} hc 0.052999999999999999 {0.745118401394 0.44445497908 0.765278568271} vinyl_benzene_16::H3 245 -1 6 {} cp 0.0 {0.709454099453 0.413896716742 0.757178896522} vinyl_benzene_16::C3 246 -1 1 {} hc 0.1268 {0.71589290459 0.348683300671 0.79458356384} vinyl_benzene_16::H4 247 -1 6 {} cp -0.1268 {0.717059290007 0.394143483542 0.779743142061} vinyl_benzene_16::C4 248 -1 1 {} hc 0.1268 {0.729197416412 0.401978362281 0.799090167683} vinyl_benzene_16::H5 249 -1 6 {} cp -0.1268 {0.709203609809 0.364305644078 0.777437926943} vinyl_benzene_16::C5 250 -1 6 {} cp -0.1268 {0.692626476741 0.404479246933 0.733391112287} vinyl_benzene_16::C6 251 -1 1 {} hc 0.1268 {0.68620238943 0.420161238552 0.71642017124} vinyl_benzene_16::H6 252 -1 6 {} cp -0.1268 {0.684319477639 0.374699057888 0.731123307543} vinyl_benzene_16::C7 253 -1 1 {} hc 0.1268 {0.671262596116 0.367216819169 0.712303625474} vinyl_benzene_16::H7 254 -1 6 {} cp -0.1268 {0.692927074774 0.35452544907 0.753043411341} vinyl_benzene_16::C8 255 -1 1 {} hc 0.1268 {0.687054490024 0.331227809695 0.751012113892} vinyl_benzene_16::H8 256 -1 6 {} c1 -0.052999999999999999 {0.72448602908 0.494577026511 0.777945735394} vinyl_benzene_17::C1 257 -1 6 {} c2 -0.106 {0.705224331362 0.467878971431 0.774533700509} vinyl_benzene_17::C2 258 -1 1 {} hc 0.052999999999999999 {0.699473043741 0.459181171789 0.796264882158} vinyl_benzene_17::H1 259 -1 1 {} hc 0.052999999999999999 {0.685540081068 0.473619100822 0.762681351284} vinyl_benzene_17::H2 260 -1 1 {} hc 0.052999999999999999 {0.735972941031 0.499138041548 0.757500384547} vinyl_benzene_17::H3 261 -1 6 {} cp 0.0 {0.746278537926 0.484493250415 0.80222857106} vinyl_benzene_17::C3 262 -1 1 {} hc 0.1268 {0.800472543706 0.509906346324 0.848142799259} vinyl_benzene_17::H4 263 -1 6 {} cp -0.1268 {0.763759214112 0.504727203691 0.817661195424} vinyl_benzene_17::C4 264 -1 1 {} hc 0.1268 {0.759904071183 0.52837967634 0.815302868313} vinyl_benzene_17::H5 265 -1 6 {} cp -0.1268 {0.786397765046 0.494299191357 0.836382736841} vinyl_benzene_17::C5 266 -1 6 {} cp -0.1268 {0.749726406165 0.453991680206 0.807252411575} vinyl_benzene_17::C6 267 -1 1 {} hc 0.1268 {0.734683247036 0.438312994107 0.796769725158} vinyl_benzene_17::H6 268 -1 6 {} cp -0.1268 {0.772221787016 0.44367077405 0.825637031849} vinyl_benzene_17::C7 269 -1 1 {} hc 0.1268 {0.775272816839 0.419905712399 0.828811463936} vinyl_benzene_17::H7 270 -1 6 {} cp -0.1268 {0.790882023852 0.463705475169 0.839865569571} vinyl_benzene_17::C8 271 -1 1 {} hc 0.1268 {0.809070249732 0.455605625381 0.853502358182} vinyl_benzene_17::H8 272 -1 6 {} c1 -0.052999999999999999 {0.67878932691 0.512176879327 0.807412609741} vinyl_benzene_18::C1 273 -1 6 {} c2 -0.106 {0.704535946428 0.52083044006 0.786953228465} vinyl_benzene_18::C2 274 -1 1 {} hc 0.052999999999999999 {0.695484408796 0.531081734529 0.767158264908} vinyl_benzene_18::H1 275 -1 1 {} hc 0.052999999999999999 {0.718156846136 0.537118903208 0.798361831419} vinyl_benzene_18::H2 276 -1 1 {} hc 0.052999999999999999 {0.66772224822 0.493062513359 0.797810548953} vinyl_benzene_18::H3 277 -1 6 {} cp 0.0 {0.657038444283 0.538356146508 0.806832921879} vinyl_benzene_18::C3 278 -1 1 {} hc 0.1268 {0.643931058877 0.601002121541 0.768361663259} vinyl_benzene_18::H4 279 -1 6 {} cp -0.1268 {0.662173626304 0.561902484285 0.787699269194} vinyl_benzene_18::C4 280 -1 1 {} hc 0.1268 {0.682681459255 0.562948480277 0.775031224303} vinyl_benzene_18::H5 281 -1 6 {} cp -0.1268 {0.641061115929 0.584166189276 0.784740290731} vinyl_benzene_18::C5 282 -1 6 {} cp -0.1268 {0.63123571952 0.537832303416 0.824099160494} vinyl_benzene_18::C6 283 -1 1 {} hc 0.1268 {0.626640790219 0.519017539049 0.838453413604} vinyl_benzene_18::H6 284 -1 6 {} cp -0.1268 {0.61104712922 0.561238558291 0.822395114313} vinyl_benzene_18::C7 285 -1 1 {} hc 0.1268 {0.591580940384 0.561492185232 0.836602624051} vinyl_benzene_18::H7 286 -1 6 {} cp -0.1268 {0.615915994906 0.584272285894 0.80252274812} vinyl_benzene_18::C8 287 -1 1 {} hc 0.1268 {0.600084007081 0.602401708254 0.800891973934} vinyl_benzene_18::H8 288 -1 6 {} c1 -0.052999999999999999 {0.658502025195 0.502387983342 0.855713762609} vinyl_benzene_19::C1 289 -1 6 {} c2 -0.106 {0.688016216563 0.50398966413 0.838949506237} vinyl_benzene_19::C2 290 -1 1 {} hc 0.052999999999999999 {0.702190397278 0.521147230484 0.84833281658} vinyl_benzene_19::H1 291 -1 1 {} hc 0.052999999999999999 {0.699186916285 0.482634341611 0.83926525523} vinyl_benzene_19::H2 292 -1 1 {} hc 0.052999999999999999 {0.64270351909 0.489140861146 0.84337831679} vinyl_benzene_19::H3 293 -1 6 {} cp 0.0 {0.647539780019 0.535226862163 0.857507492813} vinyl_benzene_19::C3 294 -1 1 {} hc 0.1268 {0.674163252443 0.605548490117 0.846995160671} vinyl_benzene_19::H4 295 -1 6 {} cp -0.1268 {0.667194216015 0.558226457283 0.849540434988} vinyl_benzene_19::C4 296 -1 1 {} hc 0.1268 {0.688947799733 0.552921993415 0.840518334922} vinyl_benzene_19::H5 297 -1 6 {} cp -0.1268 {0.658828183399 0.587850565053 0.853041982238} vinyl_benzene_19::C5 298 -1 6 {} cp -0.1268 {0.619075380084 0.542254777048 0.867584838635} vinyl_benzene_19::C6 299 -1 1 {} hc 0.1268 {0.603209782751 0.5247817357 0.872209941949} vinyl_benzene_19::H6 300 -1 6 {} cp -0.1268 {0.610923414678 0.572089916957 0.871386175974} vinyl_benzene_19::C7 301 -1 1 {} hc 0.1268 {0.589084309662 0.577593989011 0.87994038372} vinyl_benzene_19::H7 302 -1 6 {} cp -0.1268 {0.630901609689 0.594788310762 0.864261870447} vinyl_benzene_19::C8 303 -1 1 {} hc 0.1268 {0.624642962479 0.617881011635 0.867566110448} vinyl_benzene_19::H8 304 -1 6 {} c1 -0.052999999999999999 {0.629091629396 0.491550667585 0.901243956936} vinyl_benzene_20::C1 305 -1 6 {} c2 -0.106 {0.66104699297 0.491130104285 0.887797052848} vinyl_benzene_20::C2 306 -1 1 {} hc 0.052999999999999999 {0.675525131151 0.505660441705 0.900494598821} vinyl_benzene_20::H1 307 -1 1 {} hc 0.052999999999999999 {0.669759001806 0.468645720709 0.887944766213} vinyl_benzene_20::H2 308 -1 1 {} hc 0.052999999999999999 {0.619517206129 0.512759098938 0.895582130175} vinyl_benzene_20::H3 309 -1 6 {} cp 0.0 {0.62878410881 0.489542873037 0.935287326419} vinyl_benzene_20::C3 310 -1 1 {} hc 0.1268 {0.674615370718 0.4863678384 0.995128989797} vinyl_benzene_20::H4 311 -1 6 {} cp -0.1268 {0.655078812634 0.487713366434 0.95138769993} vinyl_benzene_20::C4 312 -1 1 {} hc 0.1268 {0.676219927617 0.486406348453 0.939911474129} vinyl_benzene_20::H5 313 -1 6 {} cp -0.1268 {0.654151565138 0.487555725513 0.98247011293} vinyl_benzene_20::C5 314 -1 6 {} cp -0.1268 {0.601484384649 0.490389652146 0.950158866402} vinyl_benzene_20::C6 315 -1 1 {} hc 0.1268 {0.5809087135 0.491095216402 0.937524006171} vinyl_benzene_20::H6 316 -1 6 {} cp -0.1268 {0.60057533554 0.490308736277 0.981040384049} vinyl_benzene_20::C7 317 -1 1 {} hc 0.1268 {0.579332869519 0.491347015425 0.992502718732} vinyl_benzene_20::H7 318 -1 6 {} cp -0.1268 {0.626855727787 0.488982571709 0.997238716679} vinyl_benzene_20::C8 319 -1 1 {} hc 0.1268 {0.626152590926 0.489095249724 0.0213566754441} vinyl_benzene_20::H8 320 -1 6 {} c1 -0.052999999999999999 {0.618589336909 0.435411475545 0.898799624352} vinyl_benzene_21::C1 321 -1 6 {} c2 -0.106 {0.608116434158 0.466847709673 0.887622670228} vinyl_benzene_21::C2 322 -1 1 {} hc 0.052999999999999999 {0.609371862065 0.467669806052 0.863561567813} vinyl_benzene_21::H1 323 -1 1 {} hc 0.052999999999999999 {0.585564858839 0.471009784707 0.894619930616} vinyl_benzene_21::H2 324 -1 1 {} hc 0.052999999999999999 {0.621955258585 0.436318444917 0.922664532983} vinyl_benzene_21::H3 325 -1 6 {} cp 0.0 {0.647928259795 0.42677723149 0.883772528702} vinyl_benzene_21::C3 326 -1 1 {} hc 0.1268 {0.703193518944 0.375726882449 0.889882846478} vinyl_benzene_21::H4 327 -1 6 {} cp -0.1268 {0.665472924935 0.404453373605 0.896151593377} vinyl_benzene_21::C4 328 -1 1 {} hc 0.1268 {0.660028005386 0.395471979504 0.91785970097} vinyl_benzene_21::H5 329 -1 6 {} cp -0.1268 {0.690013626261 0.393697830128 0.880650827631} vinyl_benzene_21::C5 330 -1 6 {} cp -0.1268 {0.656087828147 0.43975534829 0.856971593443} vinyl_benzene_21::C6 331 -1 1 {} hc 0.1268 {0.643274879335 0.457965745598 0.848078731734} vinyl_benzene_21::H6 332 -1 6 {} cp -0.1268 {0.680784820811 0.429199118962 0.841549678853} vinyl_benzene_21::C7 333 -1 1 {} hc 0.1268 {0.686930489402 0.439062937848 0.820478003545} vinyl_benzene_21::H7 334 -1 6 {} cp -0.1268 {0.69751654175 0.405896934396 0.853193363047} vinyl_benzene_21::C8 335 -1 1 {} hc 0.1268 {0.716244456213 0.397098534452 0.840781898502} vinyl_benzene_21::H8 336 -1 6 {} c1 -0.052999999999999999 {0.592681670222 0.403894898395 0.857487615779} vinyl_benzene_22::C1 337 -1 6 {} c2 -0.106 {0.596499568178 0.409091138019 0.891350459539} vinyl_benzene_22::C2 338 -1 1 {} hc 0.052999999999999999 {0.575242713288 0.413715873556 0.900983054247} vinyl_benzene_22::H1 339 -1 1 {} hc 0.052999999999999999 {0.605138664224 0.388862793981 0.901252906261} vinyl_benzene_22::H2 340 -1 1 {} hc 0.052999999999999999 {0.580622950895 0.38338629554 0.853812869897} vinyl_benzene_22::H3 341 -1 6 {} cp 0.0 {0.624001068231 0.401041129821 0.844619491883} vinyl_benzene_22::C3 342 -1 1 {} hc 0.1268 {0.68794344124 0.363002083177 0.856705380629} vinyl_benzene_22::H4 343 -1 6 {} cp -0.1268 {0.644968975972 0.383682403867 0.859298636145} vinyl_benzene_22::C4 344 -1 1 {} hc 0.1268 {0.640303618426 0.375218232489 0.881378148431} vinyl_benzene_22::H5 345 -1 6 {} cp -0.1268 {0.671904169981 0.377222088443 0.845649183385} vinyl_benzene_22::C5 346 -1 6 {} cp -0.1268 {0.630844571917 0.41382651771 0.817284382946} vinyl_benzene_22::C6 347 -1 1 {} hc 0.1268 {0.615138216201 0.428586965052 0.806585332118} vinyl_benzene_22::H6 348 -1 6 {} cp -0.1268 {0.657937823236 0.407537597236 0.803706029098} vinyl_benzene_22::C7 349 -1 1 {} hc 0.1268 {0.663191118688 0.417109981112 0.782171634622} vinyl_benzene_22::H7 350 -1 6 {} cp -0.1268 {0.678272475941 0.388866934944 0.817772596126} vinyl_benzene_22::C8 351 -1 1 {} hc 0.1268 {0.698912746078 0.383315375004 0.807005881967} vinyl_benzene_22::H8 352 -1 6 {} c1 -0.052999999999999999 {0.542256295132 0.424504650895 0.846994220712} vinyl_benzene_23::C1 353 -1 6 {} c2 -0.106 {0.576168146101 0.429810802822 0.842471123919} vinyl_benzene_23::C2 354 -1 1 {} hc 0.052999999999999999 {0.581283130589 0.430216078417 0.818930425548} vinyl_benzene_23::H1 355 -1 1 {} hc 0.052999999999999999 {0.582607438099 0.450633838031 0.852592378875} vinyl_benzene_23::H2 356 -1 1 {} hc 0.052999999999999999 {0.529357770505 0.440924839285 0.834909174568} vinyl_benzene_23::H3 357 -1 6 {} cp 0.0 {0.5322351896 0.422890358062 0.879746999267} vinyl_benzene_23::C3 358 -1 1 {} hc 0.1268 {0.476874076268 0.391523027842 0.920322551171} vinyl_benzene_23::H4 359 -1 6 {} cp -0.1268 {0.505627287603 0.408384502964 0.886236228012} vinyl_benzene_23::C4 360 -1 1 {} hc 0.1268 {0.491312228602 0.401107273874 0.868314395505} vinyl_benzene_23::H5 361 -1 6 {} cp -0.1268 {0.49737500884 0.403267421891 0.915492615473} vinyl_benzene_23::C5 362 -1 6 {} cp -0.1268 {0.549607147256 0.433931352993 0.902621289843} vinyl_benzene_23::C6 363 -1 1 {} hc 0.1268 {0.569357562677 0.446246334246 0.897711974804} vinyl_benzene_23::H6 364 -1 6 {} cp -0.1268 {0.541340459104 0.428843692404 0.932190288086} vinyl_benzene_23::C7 365 -1 1 {} hc 0.1268 {0.555139859718 0.437053869862 0.95017974001} vinyl_benzene_23::H7 366 -1 6 {} cp -0.1268 {0.515384187525 0.413127625543 0.938532799356} vinyl_benzene_23::C8 367 -1 1 {} hc 0.1268 {0.509352596846 0.408438280904 0.96141913807} vinyl_benzene_23::H8 368 -1 6 {} c1 -0.052999999999999999 {0.548234820558 0.391412052437 0.802115339929} vinyl_benzene_24::C1 369 -1 6 {} c2 -0.106 {0.537183378104 0.393613722313 0.834221337556} vinyl_benzene_24::C2 370 -1 1 {} hc 0.052999999999999999 {0.513526067999 0.388985016991 0.834610814583} vinyl_benzene_24::H1 371 -1 1 {} hc 0.052999999999999999 {0.548629975602 0.377355925677 0.847771785355} vinyl_benzene_24::H2 372 -1 1 {} hc 0.052999999999999999 {0.569060877973 0.40333543183 0.799946869719} vinyl_benzene_24::H3 373 -1 6 {} cp 0.0 {0.524937258527 0.405010556427 0.780634123721} vinyl_benzene_24::C3 374 -1 1 {} hc 0.1268 {0.512297500524 0.41826037394 0.707110725341} vinyl_benzene_24::H4 375 -1 6 {} cp -0.1268 {0.529827554674 0.405352149349 0.749919274844} vinyl_benzene_24::C4 376 -1 1 {} hc 0.1268 {0.550077556347 0.395990164029 0.740777339343} vinyl_benzene_24::H5 377 -1 6 {} cp -0.1268 {0.508557942902 0.417952290417 0.730954504315} vinyl_benzene_24::C5 378 -1 6 {} cp -0.1268 {0.498917938669 0.417489623153 0.792213198192} vinyl_benzene_24::C6 379 -1 1 {} hc 0.1268 {0.495145174578 0.417478793793 0.81602396654} vinyl_benzene_24::H6 380 -1 6 {} cp -0.1268 {0.477834030853 0.430062521652 0.773255202611} vinyl_benzene_24::C7 381 -1 1 {} hc 0.1268 {0.45772253495 0.439829481974 0.782374018959} vinyl_benzene_24::H7 382 -1 6 {} cp -0.1268 {0.4825693622 0.430177344855 0.742680335067} vinyl_benzene_24::C8 383 -1 1 {} hc 0.1268 {0.46598335336 0.439737021541 0.727944357544} vinyl_benzene_24::H8 384 -1 6 {} c1 -0.052999999999999999 {0.525635286625 0.338291294685 0.798691188954} vinyl_benzene_25::C1 385 -1 6 {} c2 -0.106 {0.553601047928 0.357783015863 0.796387041228} vinyl_benzene_25::C2 386 -1 1 {} hc 0.052999999999999999 {0.569766516436 0.349826849965 0.812422770709} vinyl_benzene_25::H1 387 -1 1 {} hc 0.052999999999999999 {0.562884487512 0.355213631674 0.774265791986} vinyl_benzene_25::H2 388 -1 1 {} hc 0.052999999999999999 {0.533603187319 0.316939530002 0.806631301296} vinyl_benzene_25::H3 389 -1 6 {} cp 0.0 {0.511117697604 0.33151561 0.768320178628} vinyl_benzene_25::C3 390 -1 1 {} hc 0.1268 {0.463007148482 0.283362328719 0.73514767247} vinyl_benzene_25::H4 391 -1 6 {} cp -0.1268 {0.490311491663 0.308554632412 0.765475628867} vinyl_benzene_25::C4 392 -1 1 {} hc 0.1268 {0.482889333393 0.296463957101 0.784921978956} vinyl_benzene_25::H5 393 -1 6 {} cp -0.1268 {0.479190513688 0.301127993966 0.737422540621} vinyl_benzene_25::C5 394 -1 6 {} cp -0.1268 {0.519835638587 0.347534666322 0.743328009034} vinyl_benzene_25::C6 395 -1 1 {} hc 0.1268 {0.535162188959 0.365897259558 0.745631652129} vinyl_benzene_25::H6 396 -1 6 {} cp -0.1268 {0.508909440271 0.339934857466 0.715344802639} vinyl_benzene_25::C7 397 -1 1 {} hc 0.1268 {0.51608280938 0.352230854284 0.69586838273} vinyl_benzene_25::H7 398 -1 6 {} cp -0.1268 {0.488843681809 0.316560928264 0.712348763842} vinyl_benzene_25::C8 399 -1 1 {} hc 0.1268 {0.480869489099 0.310240304187 0.69045628718} vinyl_benzene_25::H8 400 -1 6 {} c1 -0.052999999999999999 {0.484446578641 0.322959209568 0.833864526946} vinyl_benzene_26::C1 401 -1 6 {} c2 -0.106 {0.50357286178 0.349025566181 0.822836669304} vinyl_benzene_26::C2 402 -1 1 {} hc 0.052999999999999999 {0.489285872276 0.36611292864 0.813573887422} vinyl_benzene_26::H1 403 -1 1 {} hc 0.052999999999999999 {0.515949959404 0.358079044551 0.841382759917} vinyl_benzene_26::H2 404 -1 1 {} hc 0.052999999999999999 {0.477690200031 0.309684506695 0.814990581231} vinyl_benzene_26::H3 405 -1 6 {} cp 0.0 {0.456994947328 0.333634428937 0.850020332471} vinyl_benzene_26::C3 406 -1 1 {} hc 0.1268 {0.431338471425 0.396823372723 0.882038946463} vinyl_benzene_26::H4 407 -1 6 {} cp -0.1268 {0.455491253164 0.363493660062 0.858175453246} vinyl_benzene_26::C4 408 -1 1 {} hc 0.1268 {0.472641915396 0.378825269182 0.850890442522} vinyl_benzene_26::H5 409 -1 6 {} cp -0.1268 {0.432282180348 0.373595517407 0.875381336457} vinyl_benzene_26::C5 410 -1 6 {} cp -0.1268 {0.434404728582 0.314309944419 0.857685672996} vinyl_benzene_26::C6 411 -1 1 {} hc 0.1268 {0.434994402838 0.291407111777 0.850293175043} vinyl_benzene_26::H6 412 -1 6 {} cp -0.1268 {0.410924289648 0.324503277932 0.874969047809} vinyl_benzene_26::C7 413 -1 1 {} hc 0.1268 {0.393193115302 0.309508333801 0.881298243594} vinyl_benzene_26::H7 414 -1 6 {} cp -0.1268 {0.410207274657 0.354056413106 0.884175550823} vinyl_benzene_26::C8 415 -1 1 {} hc 0.1268 {0.392757179603 0.361589330119 0.898251007943} vinyl_benzene_26::H8 416 -1 6 {} c1 -0.052999999999999999 {0.501895943445 0.319340477145 0.885670349976} vinyl_benzene_27::C1 417 -1 6 {} c2 -0.106 {0.503737188287 0.303673588926 0.854741333271} vinyl_benzene_27::C2 418 -1 1 {} hc 0.052999999999999999 {0.52658505866 0.3032125509 0.84694755129} vinyl_benzene_27::H1 419 -1 1 {} hc 0.052999999999999999 {0.494874041014 0.281296708495 0.856094160183} vinyl_benzene_27::H2 420 -1 1 {} hc 0.052999999999999999 {0.498692236703 0.34270563016 0.88063091625} vinyl_benzene_27::H3 421 -1 6 {} cp 0.0 {0.530601935507 0.318393928326 0.904067474204} vinyl_benzene_27::C3 422 -1 1 {} hc 0.1268 {0.60326612368 0.299229947023 0.896599953942} vinyl_benzene_27::H4 423 -1 6 {} cp -0.1268 {0.55607145713 0.305506608848 0.891945753349} vinyl_benzene_27::C4 424 -1 1 {} hc 0.1268 {0.554699640197 0.293158452012 0.871271874988} vinyl_benzene_27::H5 425 -1 6 {} cp -0.1268 {0.583292314093 0.308568123545 0.906382970528} vinyl_benzene_27::C5 426 -1 6 {} cp -0.1268 {0.531985796656 0.332387539567 0.931533790141} vinyl_benzene_27::C6 427 -1 1 {} hc 0.1268 {0.512135982229 0.341127967078 0.941510961684} vinyl_benzene_27::H6 428 -1 6 {} cp -0.1268 {0.559137454402 0.335262444652 0.946104858082} vinyl_benzene_27::C7 429 -1 1 {} hc 0.1268 {0.560247270233 0.346526322623 0.967398093026} vinyl_benzene_27::H7 430 -1 6 {} cp -0.1268 {0.584874041181 0.323759095726 0.933311194764} vinyl_benzene_27::C8 431 -1 1 {} hc 0.1268 {0.606165688299 0.326801181144 0.944221258402} vinyl_benzene_27::H8 432 -1 6 {} c1 -0.052999999999999999 {0.46041442986 0.331861946021 0.925927381178} vinyl_benzene_28::C1 433 -1 6 {} c2 -0.106 {0.471705209591 0.309259301676 0.901997864558} vinyl_benzene_28::C2 434 -1 1 {} hc 0.052999999999999999 {0.475590104936 0.288007379846 0.912768756722} vinyl_benzene_28::H1 435 -1 1 {} hc 0.052999999999999999 {0.454589816754 0.3063966625 0.885434947905} vinyl_benzene_28::H2 436 -1 1 {} hc 0.052999999999999999 {0.45810462558 0.353190261459 0.914932043083} vinyl_benzene_28::H3 437 -1 6 {} cp 0.0 {0.481038917802 0.336582527596 0.952780330169} vinyl_benzene_28::C3 438 -1 1 {} hc 0.1268 {0.504566291304 0.391142455025 0.999655893496} vinyl_benzene_28::H4 439 -1 6 {} cp -0.1268 {0.484997283691 0.365084188943 0.96453802036} vinyl_benzene_28::C4 440 -1 1 {} hc 0.1268 {0.475150338053 0.384130374185 0.953570821624} vinyl_benzene_28::H5 441 -1 6 {} cp -0.1268 {0.501618028155 0.369024279057 0.990441236677} vinyl_benzene_28::C5 442 -1 6 {} cp -0.1268 {0.494689459795 0.312354057745 0.96623775648} vinyl_benzene_28::C6 443 -1 1 {} hc 0.1268 {0.492781979297 0.290505592058 0.95633631966} vinyl_benzene_28::H6 444 -1 6 {} cp -0.1268 {0.510983165109 0.316239038302 0.992414210898} vinyl_benzene_28::C7 445 -1 1 {} hc 0.1268 {0.520880518685 0.297181429032 0.00341527477583} vinyl_benzene_28::H7 446 -1 6 {} cp -0.1268 {0.514382226652 0.344576388866 0.00450816169467} vinyl_benzene_28::C8 447 -1 1 {} hc 0.1268 {0.526945559598 0.347582657961 0.024908969592} vinyl_benzene_28::H8 448 -1 6 {} c1 -0.052999999999999999 {0.429147150114 0.298814206571 0.963630678108} vinyl_benzene_29::C1 449 -1 6 {} c2 -0.106 {0.42866899026 0.323041173206 0.938286682965} vinyl_benzene_29::C2 450 -1 1 {} hc 0.052999999999999999 {0.415383406874 0.314672021698 0.919982723439} vinyl_benzene_29::H1 451 -1 1 {} hc 0.052999999999999999 {0.418163272358 0.342825583277 0.946941779817} vinyl_benzene_29::H2 452 -1 1 {} hc 0.052999999999999999 {0.441125849438 0.308128408664 0.982379447058} vinyl_benzene_29::H3 453 -1 6 {} cp 0.0 {0.444283524784 0.269099181213 0.955488469102} vinyl_benzene_29::C3 454 -1 1 {} hc 0.1268 {0.432617067791 0.205125857344 0.916962870542} vinyl_benzene_29::H4 455 -1 6 {} cp -0.1268 {0.430420444381 0.2488527756 0.936594331618} vinyl_benzene_29::C4 456 -1 1 {} hc 0.1268 {0.409424166048 0.254439505125 0.926198375824} vinyl_benzene_29::H5 457 -1 6 {} cp -0.1268 {0.443623160532 0.221165082639 0.931204749121} vinyl_benzene_29::C5 458 -1 6 {} cp -0.1268 {0.471627619721 0.261872134672 0.968537536194} vinyl_benzene_29::C6 459 -1 1 {} hc 0.1268 {0.48242967077 0.277574182367 0.983368410838} vinyl_benzene_29::H6 460 -1 6 {} cp -0.1268 {0.484881036772 0.234476434182 0.962838028702} vinyl_benzene_29::C7 461 -1 1 {} hc 0.1268 {0.506145520858 0.229013726233 0.972929972457} vinyl_benzene_29::H7 462 -1 6 {} cp -0.1268 {0.470881207082 0.214091203158 0.944294442241} vinyl_benzene_29::C8 463 -1 1 {} hc 0.1268 {0.48115737216 0.192665233731 0.940004636782} vinyl_benzene_29::H8 464 -1 6 {} c1 -0.052999999999999999 {0.381456111517 0.322504616341 0.981258643354} vinyl_benzene_30::C1 465 -1 6 {} c2 -0.106 {0.396573002405 0.292558436614 0.974026944085} vinyl_benzene_30::C2 466 -1 1 {} hc 0.052999999999999999 {0.396828710597 0.278588065874 0.99370058975} vinyl_benzene_30::H1 467 -1 1 {} hc 0.052999999999999999 {0.384451739409 0.281447088233 0.95635800149} vinyl_benzene_30::H2 468 -1 1 {} hc 0.052999999999999999 {0.360143436905 0.318516061175 0.991863714819} vinyl_benzene_30::H3 469 -1 6 {} cp 0.0 {0.376888964707 0.339741235865 0.95222432514} vinyl_benzene_30::C3 470 -1 1 {} hc 0.1268 {0.334887649748 0.336113492243 0.889557952534} vinyl_benzene_30::H4 471 -1 6 {} cp -0.1268 {0.357232541245 0.328410231973 0.931041622493} vinyl_benzene_30::C4 472 -1 1 {} hc 0.1268 {0.347447300927 0.306546328295 0.934175708681} vinyl_benzene_30::H5 473 -1 6 {} cp -0.1268 {0.350098696527 0.345032756787 0.906024546124} vinyl_benzene_30::C5 474 -1 6 {} cp -0.1268 {0.390740952403 0.366936949787 0.947441060426} vinyl_benzene_30::C6 475 -1 1 {} hc 0.1268 {0.407605694491 0.374715862479 0.962601560066} vinyl_benzene_30::H6 476 -1 6 {} cp -0.1268 {0.383064969138 0.383987935505 0.922733472549} vinyl_benzene_30::C7 477 -1 1 {} hc 0.1268 {0.392982777815 0.405708190324 0.91954768107} vinyl_benzene_30::H7 478 -1 6 {} cp -0.1268 {0.362545221414 0.373056936358 0.902058189809} vinyl_benzene_30::C8 479 -1 1 {} hc 0.1268 {0.356406802885 0.386368799673 0.882956846951} vinyl_benzene_30::H8 480 -1 6 {} c1 -0.052999999999999999 {0.39382388412 0.37111050403 0.00860608817225} vinyl_benzene_31::C1 481 -1 6 {} c2 -0.106 {0.402191291575 0.338322917487 0.00281652638966} vinyl_benzene_31::C2 482 -1 1 {} hc 0.052999999999999999 {0.424560945216 0.337594114622 0.993876588466} vinyl_benzene_31::H1 483 -1 1 {} hc 0.052999999999999999 {0.401915092118 0.326464432616 0.0238493147033} vinyl_benzene_31::H2 484 -1 1 {} hc 0.052999999999999999 {0.396323679618 0.38383102704 0.988583879426} vinyl_benzene_31::H3 485 -1 6 {} cp 0.0 {0.416088555234 0.382104855307 0.0316750699673} vinyl_benzene_31::C3 486 -1 1 {} hc 0.1268 {0.485315720333 0.411273642562 0.0368936644133} vinyl_benzene_31::H4 487 -1 6 {} cp -0.1268 {0.442748771182 0.394752235715 0.0227428050779} vinyl_benzene_31::C4 488 -1 1 {} hc 0.1268 {0.446848901211 0.399018232637 0.999380179347} vinyl_benzene_31::H5 489 -1 6 {} cp -0.1268 {0.464240152484 0.401922212338 0.0438633993933} vinyl_benzene_31::C5 490 -1 6 {} cp -0.1268 {0.410181161427 0.377852593553 0.0618278188323} vinyl_benzene_31::C6 491 -1 1 {} hc 0.1268 {0.388892232104 0.368849580179 0.068810384526} vinyl_benzene_31::H6 492 -1 6 {} cp -0.1268 {0.431553017419 0.385057937618 0.0829347328551} vinyl_benzene_31::C7 493 -1 1 {} hc 0.1268 {0.427119673472 0.381337967594 0.106370223924} vinyl_benzene_31::H7 494 -1 6 {} cp -0.1268 {0.458676567336 0.39694097821 0.0739792434204} vinyl_benzene_31::C8 495 -1 1 {} hc 0.1268 {0.475501026609 0.402270757552 0.0903989222346} vinyl_benzene_31::H8 496 -1 6 {} c1 -0.052999999999999999 {0.357764566786 0.410281606366 0.0245806673084} vinyl_benzene_32::C1 497 -1 6 {} c2 -0.106 {0.362428156597 0.375870257745 0.0210213143762} vinyl_benzene_32::C2 498 -1 1 {} hc 0.052999999999999999 {0.360421784025 0.365090987309 0.0425317916842} vinyl_benzene_32::H1 499 -1 1 {} hc 0.052999999999999999 {0.346260340211 0.366837237132 0.00590787415983} vinyl_benzene_32::H2 500 -1 1 {} hc 0.052999999999999999 {0.35726672178 0.420633048043 0.00304994836811} vinyl_benzene_32::H3 501 -1 6 {} cp 0.0 {0.384177572909 0.421928037429 0.0422573938044} vinyl_benzene_32::C3 502 -1 1 {} hc 0.1268 {0.455145954907 0.444494318762 0.0306200784413} vinyl_benzene_32::H4 503 -1 6 {} cp -0.1268 {0.410581371673 0.427901693099 0.0273028374327} vinyl_benzene_32::C4 504 -1 1 {} hc 0.1268 {0.412311055309 0.423242817074 0.003675666295} vinyl_benzene_32::H5 505 -1 6 {} cp -0.1268 {0.434634951785 0.439796137092 0.0424212457321} vinyl_benzene_32::C5 506 -1 6 {} cp -0.1268 {0.381970976411 0.427244867083 0.0726145977295} vinyl_benzene_32::C6 507 -1 1 {} hc 0.1268 {0.361545398697 0.422124034863 0.0843693728732} vinyl_benzene_32::H6 508 -1 6 {} cp -0.1268 {0.406169237091 0.439239028099 0.0878948033909} vinyl_benzene_32::C7 509 -1 1 {} hc 0.1268 {0.404573247255 0.443550338383 0.111549822229} vinyl_benzene_32::H7 510 -1 6 {} cp -0.1268 {0.432458970909 0.445683773965 0.0726822762415} vinyl_benzene_32::C8 511 -1 1 {} hc 0.1268 {0.451144480926 0.455371298072 0.0844229036996} vinyl_benzene_32::H8 512 -1 6 {} c1 -0.052999999999999999 {0.300248457771 0.411397533307 0.0219098967543} vinyl_benzene_33::C1 513 -1 6 {} c2 -0.106 {0.32855324161 0.416347158582 0.0412348023847} vinyl_benzene_33::C2 514 -1 1 {} hc 0.052999999999999999 {0.328702151382 0.439237942637 0.0489080455277} vinyl_benzene_33::H1 515 -1 1 {} hc 0.052999999999999999 {0.327428244954 0.401793204235 0.060425336657} vinyl_benzene_33::H2 516 -1 1 {} hc 0.052999999999999999 {0.281331213205 0.412322265259 0.0368544072392} vinyl_benzene_33::H3 517 -1 6 {} cp 0.0 {0.30047090857 0.380565913072 0.00837457759519} vinyl_benzene_33::C3 518 -1 1 {} hc 0.1268 {0.335277645395 0.337361257683 0.957781327569} vinyl_benzene_33::H4 519 -1 6 {} cp -0.1268 {0.319906165761 0.372842765132 0.985842711808} vinyl_benzene_33::C4 520 -1 1 {} hc 0.1268 {0.334947093089 0.389252582817 0.976600619286} vinyl_benzene_33::H5 521 -1 6 {} cp -0.1268 {0.32013064775 0.343663042852 0.975243816158} vinyl_benzene_33::C5 522 -1 6 {} cp -0.1268 {0.280821436593 0.359624681744 0.019892313622} vinyl_benzene_33::C6 523 -1 1 {} hc 0.1268 {0.265247824039 0.366074885124 0.0372008658249} vinyl_benzene_33::H6 524 -1 6 {} cp -0.1268 {0.281030628956 0.330760007782 0.00952411735118} vinyl_benzene_33::C7 525 -1 1 {} hc 0.1268 {0.26578813711 0.314519340211 0.0188049535533} vinyl_benzene_33::H7 526 -1 6 {} cp -0.1268 {0.300736384275 0.322589426703 0.987297055394} vinyl_benzene_33::C8 527 -1 1 {} hc 0.1268 {0.301144599481 0.299844110028 0.979368657142} vinyl_benzene_33::H8 528 -1 6 {} c1 -0.052999999999999999 {0.320160501264 0.442134823656 0.972623474634} vinyl_benzene_34::C1 529 -1 6 {} c2 -0.106 {0.295986066484 0.437555909605 0.998325975619} vinyl_benzene_34::C2 530 -1 1 {} hc 0.052999999999999999 {0.293743889778 0.458295731877 0.0103709498218} vinyl_benzene_34::H1 531 -1 1 {} hc 0.052999999999999999 {0.274981931865 0.432643808916 0.98744896815} vinyl_benzene_34::H2 532 -1 1 {} hc 0.052999999999999999 {0.34131570917 0.435802185784 0.981760488075} vinyl_benzene_34::H3 533 -1 6 {} cp 0.0 {0.322507396837 0.475298576484 0.96461287152} vinyl_benzene_34::C3 534 -1 1 {} hc 0.1268 {0.310087976651 0.543529007591 0.994784042938} vinyl_benzene_34::H4 535 -1 6 {} cp -0.1268 {0.312055663373 0.496833184922 0.984452088636} vinyl_benzene_34::C4 536 -1 1 {} hc 0.1268 {0.299581021506 0.490264822539 0.00397075587817} vinyl_benzene_34::H5 537 -1 6 {} cp -0.1268 {0.31778710202 0.52682671535 0.9791564031} vinyl_benzene_34::C5 538 -1 6 {} cp -0.1268 {0.337112790255 0.483937821361 0.938743775524} vinyl_benzene_34::C6 539 -1 1 {} hc 0.1268 {0.343974210605 0.467350788326 0.922652757585} vinyl_benzene_34::H6 540 -1 6 {} cp -0.1268 {0.3429673777 0.513953885533 0.933547485125} vinyl_benzene_34::C7 541 -1 1 {} hc 0.1268 {0.355014645681 0.520634227052 0.913749610906} vinyl_benzene_34::H7 542 -1 6 {} cp -0.1268 {0.333517289654 0.535356768623 0.95388112926} vinyl_benzene_34::C8 543 -1 1 {} hc 0.1268 {0.338499554484 0.55865767066 0.950066697464} vinyl_benzene_34::H8 544 -1 6 {} c1 -0.052999999999999999 {0.283214456894 0.425870207283 0.926712846451} vinyl_benzene_35::C1 545 -1 6 {} c2 -0.106 {0.314882524684 0.421782057385 0.944509744444} vinyl_benzene_35::C2 546 -1 1 {} hc 0.052999999999999999 {0.31644108816 0.398846332828 0.951514672341} vinyl_benzene_35::H1 547 -1 1 {} hc 0.052999999999999999 {0.332743633878 0.426053321686 0.92886934933} vinyl_benzene_35::H2 548 -1 1 {} hc 0.052999999999999999 {0.265291237755 0.41988667165 0.941697015648} vinyl_benzene_35::H3 549 -1 6 {} cp 0.0 {0.284005916554 0.403189826329 0.901123238736} vinyl_benzene_35::C3 550 -1 1 {} hc 0.1268 {0.238799712345 0.358491734901 0.860266113412} vinyl_benzene_35::H4 551 -1 6 {} cp -0.1268 {0.258237127862 0.388454752948 0.892254616775} vinyl_benzene_35::C4 552 -1 1 {} hc 0.1268 {0.237745256813 0.39144741994 0.904583037846} vinyl_benzene_35::H5 553 -1 6 {} cp -0.1268 {0.258863308073 0.369833838115 0.86736001562} vinyl_benzene_35::C5 554 -1 6 {} cp -0.1268 {0.310594513176 0.398434793119 0.885839965009} vinyl_benzene_35::C6 555 -1 1 {} hc 0.1268 {0.330864192133 0.40912963423 0.893361968673} vinyl_benzene_35::H6 556 -1 6 {} cp -0.1268 {0.311164242475 0.380014009159 0.860950184337} vinyl_benzene_35::C7 557 -1 1 {} hc 0.1268 {0.33178070979 0.376766976794 0.848800999178} vinyl_benzene_35::H7 558 -1 6 {} cp -0.1268 {0.285296256332 0.365859109285 0.851591255204} vinyl_benzene_35::C8 559 -1 1 {} hc 0.1268 {0.285667396053 0.35180475968 0.831966552388} vinyl_benzene_35::H8 560 -1 6 {} c1 -0.052999999999999999 {0.27127803241 0.485492607083 0.928610234792} vinyl_benzene_36::C1 561 -1 6 {} c2 -0.106 {0.274046856706 0.45690764419 0.909700289179} vinyl_benzene_36::C2 562 -1 1 {} hc 0.052999999999999999 {0.252783559 0.453268147108 0.898871990299} vinyl_benzene_36::H1 563 -1 1 {} hc 0.052999999999999999 {0.290468603844 0.461031998031 0.892531716995} vinyl_benzene_36::H2 564 -1 1 {} hc 0.052999999999999999 {0.29329806114 0.494184673714 0.933081632454} vinyl_benzene_36::H3 565 -1 6 {} cp 0.0 {0.255596175046 0.479349983711 0.957956878094} vinyl_benzene_36::C3 566 -1 1 {} hc 0.1268 {0.194524588545 0.497252035793 0.999146444639} vinyl_benzene_36::H4 567 -1 6 {} cp -0.1268 {0.228163143996 0.492476518416 0.965137252475} vinyl_benzene_36::C4 568 -1 1 {} hc 0.1268 {0.217149221875 0.507091846151 0.949430945319} vinyl_benzene_36::H5 569 -1 6 {} cp -0.1268 {0.215059196872 0.486507273405 0.992806932514} vinyl_benzene_36::C5 570 -1 6 {} cp -0.1268 {0.268872809583 0.46131766498 0.977085513794} vinyl_benzene_36::C6 571 -1 1 {} hc 0.1268 {0.289897039343 0.452166257265 0.97104338757} vinyl_benzene_36::H6 572 -1 6 {} cp -0.1268 {0.255667658227 0.454455985652 0.0045910182387} vinyl_benzene_36::C7 573 -1 1 {} hc 0.1268 {0.26656120452 0.439276062758 0.019830456515} vinyl_benzene_36::H7 574 -1 6 {} cp -0.1268 {0.228754376439 0.467026343516 0.0122338436198} vinyl_benzene_36::C8 575 -1 1 {} hc 0.1268 {0.21835464256 0.461523708939 0.0333139926729} vinyl_benzene_36::H8 576 -1 6 {} c1 -0.052999999999999999 {0.22176334386 0.495208141035 0.906621403336} vinyl_benzene_37::C1 577 -1 6 {} c2 -0.106 {0.252783903355 0.509583152396 0.911100853648} vinyl_benzene_37::C2 578 -1 1 {} hc 0.052999999999999999 {0.263059605211 0.51419683202 0.889745320684} vinyl_benzene_37::H1 579 -1 1 {} hc 0.052999999999999999 {0.250859290349 0.529820450895 0.924074687564} vinyl_benzene_37::H2 580 -1 1 {} hc 0.052999999999999999 {0.218055772527 0.480742873858 0.925508669615} vinyl_benzene_37::H3 581 -1 6 {} cp 0.0 {0.219864700614 0.475689568491 0.878836366879} vinyl_benzene_37::C3 582 -1 1 {} hc 0.1268 {0.201803043216 0.405938928054 0.856972613591} vinyl_benzene_37::H4 583 -1 6 {} cp -0.1268 {0.211923359313 0.446008509225 0.881034905778} vinyl_benzene_37::C4 584 -1 1 {} hc 0.1268 {0.208526256625 0.436011412747 0.902680681151} vinyl_benzene_37::H5 585 -1 6 {} cp -0.1268 {0.208359082959 0.429048192364 0.855321485549} vinyl_benzene_37::C5 586 -1 6 {} cp -0.1268 {0.225377680529 0.488318482398 0.850961952792} vinyl_benzene_37::C6 587 -1 1 {} hc 0.1268 {0.232452316259 0.511355910275 0.849334204899} vinyl_benzene_37::H6 588 -1 6 {} cp -0.1268 {0.221846422736 0.471443491663 0.825330590552} vinyl_benzene_37::C7 589 -1 1 {} hc 0.1268 {0.225812211867 0.481377129014 0.803672745348} vinyl_benzene_37::H7 590 -1 6 {} cp -0.1268 {0.213179017191 0.441847623953 0.827451269244} vinyl_benzene_37::C8 591 -1 1 {} hc 0.1268 {0.21009267765 0.428739773076 0.807451027934} vinyl_benzene_37::H8 592 -1 6 {} c1 -0.052999999999999999 {0.186693481463 0.53198221656 0.875458355113} vinyl_benzene_38::C1 593 -1 6 {} c2 -0.106 {0.195612206734 0.517239367267 0.905703557168} vinyl_benzene_38::C2 594 -1 1 {} hc 0.052999999999999999 {0.200473967031 0.534958085577 0.921273611836} vinyl_benzene_38::H1 595 -1 1 {} hc 0.052999999999999999 {0.176492296467 0.505498277855 0.913751300493} vinyl_benzene_38::H2 596 -1 1 {} hc 0.052999999999999999 {0.177629339467 0.515149563274 0.860705734292} vinyl_benzene_38::H3 597 -1 6 {} cp 0.0 {0.211437937953 0.549572946266 0.858885901524} vinyl_benzene_38::C3 598 -1 1 {} hc 0.1268 {0.279150821985 0.582643728086 0.864569104758} vinyl_benzene_38::H4 599 -1 6 {} cp -0.1268 {0.237776055135 0.558879094467 0.87194780433} vinyl_benzene_38::C4 600 -1 1 {} hc 0.1268 {0.242457791882 0.553755300559 0.894922204695} vinyl_benzene_38::H5 601 -1 6 {} cp -0.1268 {0.258493695392 0.575223083229 0.85473157378} vinyl_benzene_38::C5 602 -1 6 {} cp -0.1268 {0.205875307244 0.556293670018 0.82869708371} vinyl_benzene_38::C6 603 -1 1 {} hc 0.1268 {0.185352422435 0.548723739435 0.818372102273} vinyl_benzene_38::H6 604 -1 6 {} cp -0.1268 {0.226128267682 0.572335425988 0.812027328144} vinyl_benzene_38::C7 605 -1 1 {} hc 0.1268 {0.221341099475 0.577438263307 0.788814796883} vinyl_benzene_38::H7 606 -1 6 {} cp -0.1268 {0.25235049574 0.581880173407 0.824808211879} vinyl_benzene_38::C8 607 -1 1 {} hc 0.1268 {0.268181052469 0.594564589275 0.811662774656} vinyl_benzene_38::H8 608 -1 6 {} c1 -0.052999999999999999 {0.134006278774 0.53490795347 0.89388484995} vinyl_benzene_39::C1 609 -1 6 {} c2 -0.106 {0.161486285491 0.553291142035 0.885271292942} vinyl_benzene_39::C2 610 -1 1 {} hc 0.052999999999999999 {0.156172944707 0.568314624217 0.86797347042} vinyl_benzene_39::H1 611 -1 1 {} hc 0.052999999999999999 {0.168851946219 0.565788585045 0.904579549267} vinyl_benzene_39::H2 612 -1 1 {} hc 0.052999999999999999 {0.11751399676 0.54837155197 0.905062121705} vinyl_benzene_39::H3 613 -1 6 {} cp 0.0 {0.143133707253 0.508289897939 0.913215299989} vinyl_benzene_39::C3 614 -1 1 {} hc 0.1268 {0.173454971785 0.489456889352 0.979314359931} vinyl_benzene_39::H4 615 -1 6 {} cp -0.1268 {0.155079606277 0.511930175429 0.941444332298} vinyl_benzene_39::C4 616 -1 1 {} hc 0.1268 {0.157372099218 0.533949492289 0.950940340709} vinyl_benzene_39::H5 617 -1 6 {} cp -0.1268 {0.164362032229 0.48688909244 0.957485264075} vinyl_benzene_39::C5 618 -1 6 {} cp -0.1268 {0.140111339422 0.479681108679 0.901255539107} vinyl_benzene_39::C6 619 -1 1 {} hc 0.1268 {0.130270459046 0.476795258188 0.879421136285} vinyl_benzene_39::H6 620 -1 6 {} cp -0.1268 {0.149675417628 0.455009362114 0.917095806347} vinyl_benzene_39::C7 621 -1 1 {} hc 0.1268 {0.14774292561 0.432952347893 0.907430387975} vinyl_benzene_39::H7 622 -1 6 {} cp -0.1268 {0.161767690221 0.458529880932 0.945161069696} vinyl_benzene_39::C8 623 -1 1 {} hc 0.1268 {0.169249027278 0.439209253111 0.957565777396} vinyl_benzene_39::H8 624 -1 6 {} c1 -0.052999999999999999 {0.114130292797 0.544333200447 0.841528792478} vinyl_benzene_40::C1 625 -1 6 {} c2 -0.106 {0.121639481112 0.520943516527 0.865719972049} vinyl_benzene_40::C2 626 -1 1 {} hc 0.052999999999999999 {0.101547216295 0.508789296554 0.871277449994} vinyl_benzene_40::H1 627 -1 1 {} hc 0.052999999999999999 {0.137897823247 0.505490395806 0.856857249528} vinyl_benzene_40::H2 628 -1 1 {} hc 0.052999999999999999 {0.0951713759631 0.557870191826 0.847772121032} vinyl_benzene_40::H3 629 -1 6 {} cp 0.0 {0.107279538352 0.524158688311 0.814688197868} vinyl_benzene_40::C3 630 -1 1 {} hc 0.1268 {0.0578880950316 0.470113432229 0.795433853874} vinyl_benzene_40::H4 631 -1 6 {} cp -0.1268 {0.0832544003482 0.504472322992 0.8168268858} vinyl_benzene_40::C4 632 -1 1 {} hc 0.1268 {0.0698241716049 0.504084452377 0.836898577147} vinyl_benzene_40::H5 633 -1 6 {} cp -0.1268 {0.0764228131926 0.485500654815 0.7934594589} vinyl_benzene_40::C5 634 -1 6 {} cp -0.1268 {0.124246044359 0.524992044988 0.788815647227} vinyl_benzene_40::C6 635 -1 1 {} hc 0.1268 {0.142715951272 0.540319348528 0.786901946204} vinyl_benzene_40::H6 636 -1 6 {} cp -0.1268 {0.11723286155 0.505853757128 0.765170953456} vinyl_benzene_40::C7 637 -1 1 {} hc 0.1268 {0.130372521852 0.506301325603 0.744975859936} vinyl_benzene_40::H7 638 -1 6 {} cp -0.1268 {0.0932885857836 0.486149192771 0.767626896112} vinyl_benzene_40::C8 639 -1 1 {} hc 0.1268 {0.0878510757434 0.471357995528 0.749335589954} vinyl_benzene_40::H8 640 -1 6 {} c1 -0.052999999999999999 {0.138402343894 0.592868333719 0.856844444386} vinyl_benzene_41::C1 641 -1 6 {} c2 -0.106 {0.142943025686 0.563150268887 0.837804860294} vinyl_benzene_41::C2 642 -1 1 {} hc 0.052999999999999999 {0.145991163896 0.568798790261 0.814570581684} vinyl_benzene_41::H1 643 -1 1 {} hc 0.052999999999999999 {0.162112881442 0.550567427209 0.845677678922} vinyl_benzene_41::H2 644 -1 1 {} hc 0.052999999999999999 {0.125718863179 0.608346662928 0.843462899136} vinyl_benzene_41::H3 645 -1 6 {} cp 0.0 {0.168163953183 0.608677441858 0.866248306719} vinyl_benzene_41::C3 646 -1 1 {} hc 0.1268 {0.233402006087 0.592454841953 0.901982234075} vinyl_benzene_41::H4 647 -1 6 {} cp -0.1268 {0.191318401056 0.591697382137 0.879152091365} vinyl_benzene_41::C4 648 -1 1 {} hc 0.1268 {0.190002718195 0.567923062556 0.879475079136} vinyl_benzene_41::H5 649 -1 6 {} cp -0.1268 {0.216088577378 0.605647790269 0.891377786186} vinyl_benzene_41::C5 650 -1 6 {} cp -0.1268 {0.171514167586 0.639295974326 0.86382019811} vinyl_benzene_41::C6 651 -1 1 {} hc 0.1268 {0.154819585905 0.652400931995 0.852564414927} vinyl_benzene_41::H6 652 -1 6 {} cp -0.1268 {0.196769088073 0.653187668842 0.876007412958} vinyl_benzene_41::C7 653 -1 1 {} hc 0.1268 {0.19927404701 0.67707904104 0.874458732887} vinyl_benzene_41::H7 654 -1 6 {} cp -0.1268 {0.218682891449 0.636279204022 0.89015680702} vinyl_benzene_41::C8 655 -1 1 {} hc 0.1268 {0.237696585776 0.647166117203 0.900361698213} vinyl_benzene_41::H8 656 -1 6 {} c1 -0.052999999999999999 {0.100782206687 0.615214994415 0.893011437378} vinyl_benzene_42::C1 657 -1 6 {} c2 -0.106 {0.120998447922 0.587111945563 0.885815208313} vinyl_benzene_42::C2 658 -1 1 {} hc 0.052999999999999999 {0.136377327919 0.583270466099 0.903989001172} vinyl_benzene_42::H1 659 -1 1 {} hc 0.052999999999999999 {0.106914255757 0.567785947441 0.882869812087} vinyl_benzene_42::H2 660 -1 1 {} hc 0.052999999999999999 {0.0866024165674 0.610707868229 0.911991816442} vinyl_benzene_42::H3 661 -1 6 {} cp 0.0 {0.0818493070375 0.62024087391 0.865016228117} vinyl_benzene_42::C3 662 -1 1 {} hc 0.1268 {0.0804253268671 0.66647660476 0.805234920887} vinyl_benzene_42::H4 663 -1 6 {} cp -0.1268 {0.0900266640097 0.643199313943 0.845712924665} vinyl_benzene_42::C4 664 -1 1 {} hc 0.1268 {0.109235345043 0.656873062973 0.850824465539} vinyl_benzene_42::H5 665 -1 6 {} cp -0.1268 {0.0738153998396 0.648626190021 0.820094623663} vinyl_benzene_42::C5 666 -1 6 {} cp -0.1268 {0.0572806104802 0.602587908578 0.85846050866} vinyl_benzene_42::C6 667 -1 1 {} hc 0.1268 {0.0508349491696 0.584736864135 0.873302154784} vinyl_benzene_42::H6 668 -1 6 {} cp -0.1268 {0.0408615379117 0.608122622046 0.832474772735} vinyl_benzene_42::C7 669 -1 1 {} hc 0.1268 {0.0216886195929 0.594518670564 0.82717115252} vinyl_benzene_42::H7 670 -1 6 {} cp -0.1268 {0.0492006874458 0.63124903437 0.813422805412} vinyl_benzene_42::C8 671 -1 1 {} hc 0.1268 {0.0363869990201 0.635708607391 0.793471274783} vinyl_benzene_42::H8 672 -1 6 {} c1 -0.052999999999999999 {0.0909674569035 0.669620937039 0.900168838162} vinyl_benzene_43::C1 673 -1 6 {} c2 -0.106 {0.116887663093 0.645503991504 0.896934870511} vinyl_benzene_43::C2 674 -1 1 {} hc 0.052999999999999999 {0.130458739876 0.650329860267 0.877687108702} vinyl_benzene_43::H1 675 -1 1 {} hc 0.052999999999999999 {0.130466545245 0.645170661688 0.916869031873} vinyl_benzene_43::H2 676 -1 1 {} hc 0.052999999999999999 {0.0819475794663 0.66886016128 0.922535776613} vinyl_benzene_43::H3 677 -1 6 {} cp 0.0 {0.0664295037724 0.661348674846 0.87761704524} vinyl_benzene_43::C3 678 -1 1 {} hc 0.1268 {0.0314699734871 0.688880603876 0.817366306025} vinyl_benzene_43::H4 679 -1 6 {} cp -0.1268 {0.0602086841575 0.680205917681 0.854037275612} vinyl_benzene_43::C4 680 -1 1 {} hc 0.1268 {0.0734166044023 0.700077239478 0.850686653102} vinyl_benzene_43::H5 681 -1 6 {} cp -0.1268 {0.0370322849342 0.673606555421 0.834624144403} vinyl_benzene_43::C5 682 -1 6 {} cp -0.1268 {0.0499852085969 0.63522115714 0.881147689175} vinyl_benzene_43::C6 683 -1 1 {} hc 0.1268 {0.0547876042518 0.62033851894 0.899400274369} vinyl_benzene_43::H6 684 -1 6 {} cp -0.1268 {0.027309102413 0.62832681305 0.861075100683} vinyl_benzene_43::C7 685 -1 1 {} hc 0.1268 {0.0149344554332 0.607871398643 0.863412448813} vinyl_benzene_43::H7 686 -1 6 {} cp -0.1268 {0.0207756164657 0.64762406607 0.837986078262} vinyl_benzene_43::C8 687 -1 1 {} hc 0.1268 {0.00293307428585 0.642420599977 0.822537586948} vinyl_benzene_43::H8 688 -1 6 {} c1 -0.052999999999999999 {0.0741105235573 0.723400440571 0.891787780943} vinyl_benzene_44::C1 689 -1 6 {} c2 -0.106 {0.10208187154 0.701970479822 0.893085336735} vinyl_benzene_44::C2 690 -1 1 {} hc 0.052999999999999999 {0.113436948377 0.702176819926 0.87183802241} vinyl_benzene_44::H1 691 -1 1 {} hc 0.052999999999999999 {0.117123805575 0.709335494205 0.910423705844} vinyl_benzene_44::H2 692 -1 1 {} hc 0.052999999999999999 {0.0555598102766 0.708945557909 0.886622168308} vinyl_benzene_44::H3 693 -1 6 {} cp 0.0 {0.0750739175313 0.745406715775 0.866801158156} vinyl_benzene_44::C3 694 -1 1 {} hc 0.1268 {0.0281658565367 0.778093873549 0.819293877357} vinyl_benzene_44::H4 695 -1 6 {} cp -0.1268 {0.0511456238096 0.748071301398 0.848445546368} vinyl_benzene_44::C4 696 -1 1 {} hc 0.1268 {0.034607341583 0.730533810668 0.847811711311} vinyl_benzene_44::H5 697 -1 6 {} cp -0.1268 {0.0486611770869 0.772960479007 0.830196295863} vinyl_benzene_44::C5 698 -1 6 {} cp -0.1268 {0.0990845550757 0.764210141675 0.863786745163} vinyl_benzene_44::C6 699 -1 1 {} hc 0.1268 {0.118654087403 0.761100187929 0.877490599915} vinyl_benzene_44::H6 700 -1 6 {} cp -0.1268 {0.097944246253 0.787116344077 0.8432561673} vinyl_benzene_44::C7 701 -1 1 {} hc 0.1268 {0.117046009068 0.801207150521 0.839828838042} vinyl_benzene_44::H7 702 -1 6 {} cp -0.1268 {0.0721285165887 0.791733432673 0.827010632195} vinyl_benzene_44::C8 703 -1 1 {} hc 0.1268 {0.0704277261673 0.810054778478 0.811914953483} vinyl_benzene_44::H8 704 -1 6 {} c1 -0.052999999999999999 {0.0295379598601 0.744404090218 0.920566868035} vinyl_benzene_45::C1 705 -1 6 {} c2 -0.106 {0.0645448838796 0.740279013457 0.920922953066} vinyl_benzene_45::C2 706 -1 1 {} hc 0.052999999999999999 {0.0753656566324 0.76170274738 0.921770032515} vinyl_benzene_45::H1 707 -1 1 {} hc 0.052999999999999999 {0.0709149587218 0.727190531362 0.940095670055} vinyl_benzene_45::H2 708 -1 1 {} hc 0.052999999999999999 {0.0233893463729 0.725021599208 0.932781533194} vinyl_benzene_45::H3 709 -1 6 {} cp 0.0 {0.0144173914265 0.738767031301 0.892234666142} vinyl_benzene_45::C3 710 -1 1 {} hc 0.1268 {0.956272241279 0.70084638276 0.871609925202} vinyl_benzene_45::H4 711 -1 6 {} cp -0.1268 {0.993084436913 0.718297880117 0.892834463765} vinyl_benzene_45::C4 712 -1 1 {} hc 0.1268 {0.989174991529 0.705872213717 0.912974732739} vinyl_benzene_45::H5 713 -1 6 {} cp -0.1268 {0.977238061627 0.712499313697 0.868912015483} vinyl_benzene_45::C5 714 -1 6 {} cp -0.1268 {0.0210858679934 0.753659049401 0.866330481044} vinyl_benzene_45::C6 715 -1 1 {} hc 0.1268 {0.036593126907 0.772090061958 0.866507471678} vinyl_benzene_45::H6 716 -1 6 {} cp -0.1268 {0.0071045770067 0.744628222371 0.839787005557} vinyl_benzene_45::C7 717 -1 1 {} hc 0.1268 {0.0122655215693 0.754741133605 0.819457789335} vinyl_benzene_45::H7 718 -1 6 {} cp -0.1268 {0.986234105409 0.72276621856 0.840867373847} vinyl_benzene_45::C8 719 -1 1 {} hc 0.1268 {0.976810869725 0.713772705695 0.821220877657} vinyl_benzene_45::H8 720 -1 6 {} c1 -0.052999999999999999 {0.00847070167704 0.797524971192 0.915468142121} vinyl_benzene_46::C1 721 -1 6 {} c2 -0.106 {0.0135211767978 0.772499639218 0.938477799325} vinyl_benzene_46::C2 722 -1 1 {} hc 0.052999999999999999 {0.0279267883727 0.780491079491 0.95608570432} vinyl_benzene_46::H1 723 -1 1 {} hc 0.052999999999999999 {0.992307891737 0.765698256989 0.947751725136} vinyl_benzene_46::H2 724 -1 1 {} hc 0.052999999999999999 {0.996660835896 0.788279932992 0.896924727064} vinyl_benzene_46::H3 725 -1 6 {} cp 0.0 {0.0384282657929 0.807587006563 0.904434907546} vinyl_benzene_46::C3 726 -1 1 {} hc 0.1268 {0.104430349061 0.834438043522 0.92704871691} vinyl_benzene_46::H4 727 -1 6 {} cp -0.1268 {0.0607210434833 0.815715193976 0.923722836367} vinyl_benzene_46::C4 728 -1 1 {} hc 0.1268 {0.0578441747191 0.81320143239 0.947209458842} vinyl_benzene_46::H5 729 -1 6 {} cp -0.1268 {0.0869949462357 0.827663156748 0.912316280581} vinyl_benzene_46::C5 730 -1 6 {} cp -0.1268 {0.0426159588989 0.810100521757 0.873916700211} vinyl_benzene_46::C6 731 -1 1 {} hc 0.1268 {0.0253503700455 0.802641303313 0.858722847148} vinyl_benzene_46::H6 732 -1 6 {} cp -0.1268 {0.0685538520111 0.822102367723 0.862892323589} vinyl_benzene_46::C7 733 -1 1 {} hc 0.1268 {0.0713858342795 0.824931175076 0.839339181158} vinyl_benzene_46::H7 734 -1 6 {} cp -0.1268 {0.0907228499877 0.830786115127 0.882133359637} vinyl_benzene_46::C8 735 -1 1 {} hc 0.1268 {0.11110754529 0.840144471108 0.873686203692} vinyl_benzene_46::H8 736 -1 6 {} c1 -0.052999999999999999 {0.955828205131 0.826377269123 0.932042024757} vinyl_benzene_47::C1 737 -1 6 {} c2 -0.106 {0.991890625532 0.827553986318 0.926672725537} vinyl_benzene_47::C2 738 -1 1 {} hc 0.052999999999999999 {0.996284031662 0.844828523571 0.910391373742} vinyl_benzene_47::H1 739 -1 1 {} hc 0.052999999999999999 {0.00211393378124 0.834204558926 0.947429848808} vinyl_benzene_47::H2 740 -1 1 {} hc 0.052999999999999999 {0.946021926962 0.81271001348 0.915008615451} vinyl_benzene_47::H3 741 -1 6 {} cp 0.0 {0.943894429166 0.858162419624 0.927689178245} vinyl_benzene_47::C3 742 -1 1 {} hc 0.1268 {0.963956606797 0.930438545987 0.934683273515} vinyl_benzene_47::H4 743 -1 6 {} cp -0.1268 {0.961621210144 0.882641168574 0.933580927012} vinyl_benzene_47::C4 744 -1 1 {} hc 0.1268 {0.984263284192 0.879591383887 0.9408164776} vinyl_benzene_47::H5 745 -1 6 {} cp -0.1268 {0.950108794101 0.911272003468 0.930111541243} vinyl_benzene_47::C5 746 -1 6 {} cp -0.1268 {0.914487571742 0.862263205983 0.917920141623} vinyl_benzene_47::C6 747 -1 1 {} hc 0.1268 {0.900636933942 0.843153807736 0.91275534117} vinyl_benzene_47::H6 748 -1 6 {} cp -0.1268 {0.903038130753 0.890716549272 0.914711044205} vinyl_benzene_47::C7 749 -1 1 {} hc 0.1268 {0.880187985236 0.893785259723 0.907518146273} vinyl_benzene_47::H7 750 -1 6 {} cp -0.1268 {0.92077230794 0.915242181845 0.920770895957} vinyl_benzene_47::C8 751 -1 1 {} hc 0.1268 {0.911814710196 0.937482028604 0.918230460022} vinyl_benzene_47::H8 752 -1 6 {} c1 -0.052999999999999999 {0.947178867605 0.784051390888 0.971531166361} vinyl_benzene_48::C1 753 -1 6 {} c2 -0.106 {0.942982760804 0.815602357208 0.962471761748} vinyl_benzene_48::C2 754 -1 1 {} hc 0.052999999999999999 {0.919730737384 0.820228627206 0.963206375715} vinyl_benzene_48::H1 755 -1 1 {} hc 0.052999999999999999 {0.953357908643 0.829103980553 0.979490237586} vinyl_benzene_48::H2 756 -1 1 {} hc 0.052999999999999999 {0.928520895697 0.780842572426 0.986492212984} vinyl_benzene_48::H3 757 -1 6 {} cp 0.0 {0.973383904651 0.778601688212 0.992211234315} vinyl_benzene_48::C3 758 -1 1 {} hc 0.1268 {0.0176181974204 0.723915253001 0.0184061115454} vinyl_benzene_48::H4 759 -1 6 {} cp -0.1268 {0.985306600701 0.750602628608 0.995354384424} vinyl_benzene_48::C4 760 -1 1 {} hc 0.1268 {0.976992492327 0.73257915218 0.982022997968} vinyl_benzene_48::H5 761 -1 6 {} cp -0.1268 {0.00788344314184 0.745705025852 0.0161180199044} vinyl_benzene_48::C5 762 -1 6 {} cp -0.1268 {0.984050966444 0.801984070191 0.00930344982668} vinyl_benzene_48::C6 763 -1 1 {} hc 0.1268 {0.975430699464 0.824251329412 0.00595768439405} vinyl_benzene_48::H6 764 -1 6 {} cp -0.1268 {0.00564088976221 0.796928145647 0.0306141759933} vinyl_benzene_48::C7 765 -1 1 {} hc 0.1268 {0.0126072186538 0.814629962145 0.0448959607713} vinyl_benzene_48::H7 766 -1 6 {} cp -0.1268 {0.0178711939691 0.768955405941 0.0338245773448} vinyl_benzene_48::C8 767 -1 1 {} hc 0.1268 {0.0352664373753 0.765200656514 0.0501250902868} vinyl_benzene_48::H8 768 -1 6 {} c1 -0.052999999999999999 {0.918302222386 0.769337985655 0.921422259329} vinyl_benzene_49::C1 769 -1 6 {} c2 -0.106 {0.940964778237 0.759619590997 0.947616987133} vinyl_benzene_49::C2 770 -1 1 {} hc 0.052999999999999999 {0.931651858996 0.740477656628 0.958810159521} vinyl_benzene_49::H1 771 -1 1 {} hc 0.052999999999999999 {0.96146865856 0.753300927864 0.938181357835} vinyl_benzene_49::H2 772 -1 1 {} hc 0.052999999999999999 {0.929616470833 0.782786813755 0.904995191734} vinyl_benzene_49::H3 773 -1 6 {} cp 0.0 {0.892100388498 0.788125302476 0.934100570324} vinyl_benzene_49::C3 774 -1 1 {} hc 0.1268 {0.82122953667 0.782394752411 0.959742307515} vinyl_benzene_49::H4 775 -1 6 {} cp -0.1268 {0.864261420273 0.775702689276 0.939482331731} vinyl_benzene_49::C4 776 -1 1 {} hc 0.1268 {0.859140419089 0.753600946933 0.931589767571} vinyl_benzene_49::H5 777 -1 6 {} cp -0.1268 {0.842651183691 0.792227230012 0.954793303237} vinyl_benzene_49::C5 778 -1 6 {} cp -0.1268 {0.897175259452 0.817895922146 0.941237787915} vinyl_benzene_49::C6 779 -1 1 {} hc 0.1268 {0.917940952319 0.828419490715 0.934658933618} vinyl_benzene_49::H6 780 -1 6 {} cp -0.1268 {0.87576124477 0.834288892165 0.956514335262} vinyl_benzene_49::C7 781 -1 1 {} hc 0.1268 {0.880295977167 0.857190811516 0.962880894317} vinyl_benzene_49::H7 782 -1 6 {} cp -0.1268 {0.848717204114 0.821348556695 0.963697298885} vinyl_benzene_49::C8 783 -1 1 {} hc 0.1268 {0.832363941242 0.8338095914 0.976393718343} vinyl_benzene_49::H8 784 -1 6 {} c1 -0.052999999999999999 {0.93610373143 0.718492321704 0.8939624682} vinyl_benzene_50::C1 785 -1 6 {} c2 -0.106 {0.908036939684 0.73954501185 0.906031563209} vinyl_benzene_50::C2 786 -1 1 {} hc 0.052999999999999999 {0.89426092805 0.744948404392 0.887388088177} vinyl_benzene_50::H1 787 -1 1 {} hc 0.052999999999999999 {0.894742110314 0.727650929234 0.92180370877} vinyl_benzene_50::H2 788 -1 1 {} hc 0.052999999999999999 {0.929138953784 0.695936230699 0.893865383915} vinyl_benzene_50::H3 789 -1 6 {} cp 0.0 {0.961224661212 0.71834700068 0.92121569115} vinyl_benzene_50::C3 790 -1 1 {} hc 0.1268 {0.0217937271101 0.74985032503 0.955983047601} vinyl_benzene_50::H4 791 -1 6 {} cp -0.1268 {0.985033000182 0.738272056168 0.924924915161} vinyl_benzene_50::C4 792 -1 1 {} hc 0.1268 {0.989140218121 0.755727300012 0.908958293189} vinyl_benzene_50::H5 793 -1 6 {} cp -0.1268 {0.00391876865039 0.734822842164 0.951406347645} vinyl_benzene_50::C5 794 -1 6 {} cp -0.1268 {0.957510231763 0.697305792803 0.942913222629} vinyl_benzene_50::C6 795 -1 1 {} hc 0.1268 {0.939966209386 0.684604555931 0.942005190933} vinyl_benzene_50::H6 796 -1 6 {} cp -0.1268 {0.976831116463 0.693436791804 0.966439075942} vinyl_benzene_50::C7 797 -1 1 {} hc 0.1268 {0.973723662486 0.674917218375 0.981499599295} vinyl_benzene_50::H7 798 -1 6 {} cp -0.1268 {0.999438696738 0.712050389601 0.970660172749} vinyl_benzene_50::C8 799 -1 1 {} hc 0.1268 {0.0142403781458 0.708925365087 0.989376253053} vinyl_benzene_50::H8 800 -1 6 {} c1 -0.052999999999999999 {0.92832529342 0.754315046886 0.841102361458} vinyl_benzene_51::C1 801 -1 6 {} c2 -0.106 {0.949238595 0.728283193516 0.855462692341} vinyl_benzene_51::C2 802 -1 1 {} hc 0.052999999999999999 {0.950167635213 0.709032683635 0.840804223328} vinyl_benzene_51::H1 803 -1 1 {} hc 0.052999999999999999 {0.971055461218 0.737992156461 0.858219238669} vinyl_benzene_51::H2 804 -1 1 {} hc 0.052999999999999999 {0.934978290501 0.775937865277 0.849798266967} vinyl_benzene_51::H3 805 -1 6 {} cp 0.0 {0.894344575143 0.751594146118 0.85050740111} vinyl_benzene_51::C3 806 -1 1 {} hc 0.1268 {0.847305285143 0.785093681245 0.899510465992} vinyl_benzene_51::H4 807 -1 6 {} cp -0.1268 {0.883897953576 0.771663339331 0.871912108216} vinyl_benzene_51::C4 808 -1 1 {} hc 0.1268 {0.898136238929 0.789659551387 0.879306793357} vinyl_benzene_51::H5 809 -1 6 {} cp -0.1268 {0.855438185298 0.768764639108 0.88377868883} vinyl_benzene_51::C5 810 -1 6 {} cp -0.1268 {0.874753522735 0.729849693242 0.839473833174} vinyl_benzene_51::C6 811 -1 1 {} hc 0.1268 {0.880178675142 0.71758957495 0.819174641229} vinyl_benzene_51::H6 812 -1 6 {} cp -0.1268 {0.847049931105 0.725176487915 0.854043539157} vinyl_benzene_51::C7 813 -1 1 {} hc 0.1268 {0.833456899365 0.705907075557 0.848598554664} vinyl_benzene_51::H7 814 -1 6 {} cp -0.1268 {0.837408804772 0.745156696988 0.875449156819} vinyl_benzene_51::C8 815 -1 1 {} hc 0.1268 {0.815729079636 0.742388771259 0.885596525628} vinyl_benzene_51::H8 816 -1 6 {} c1 -0.052999999999999999 {0.967943686174 0.761118375584 0.794291172507} vinyl_benzene_52::C1 817 -1 6 {} c2 -0.106 {0.933299253123 0.755792502492 0.8069527545} vinyl_benzene_52::C2 818 -1 1 {} hc 0.052999999999999999 {0.922148455659 0.774856471593 0.798951957255} vinyl_benzene_52::H1 819 -1 1 {} hc 0.052999999999999999 {0.922412059914 0.736238259849 0.797495346679} vinyl_benzene_52::H2 820 -1 1 {} hc 0.052999999999999999 {0.964927108653 0.763551008763 0.772564720515} vinyl_benzene_52::H3 821 -1 6 {} cp 0.0 {0.992973322418 0.734666501086 0.794223834445} vinyl_benzene_52::C3 822 -1 1 {} hc 0.1268 {7.08312235948e-005 0.65953479599 0.785389974424} vinyl_benzene_52::H4 823 -1 6 {} cp -0.1268 {0.98502317254 0.704436730972 0.792452157918} vinyl_benzene_52::C4 824 -1 1 {} hc 0.1268 {0.96275192791 0.698137648096 0.794472621699} vinyl_benzene_52::H5 825 -1 6 {} cp -0.1268 {0.00665787620851 0.682592427318 0.787847162138} vinyl_benzene_52::C5 826 -1 6 {} cp -0.1268 {0.0236143419907 0.741877808164 0.792969108657} vinyl_benzene_52::C6 827 -1 1 {} hc 0.1268 {0.030581405701 0.764577204641 0.793877523689} vinyl_benzene_52::H6 828 -1 6 {} cp -0.1268 {0.0450308755717 0.719471052857 0.789847333107} vinyl_benzene_52::C7 829 -1 1 {} hc 0.1268 {0.0684883479886 0.725006988067 0.79052238866} vinyl_benzene_52::H7 830 -1 6 {} cp -0.1268 {0.0364706932412 0.690218739243 0.786293107252} vinyl_benzene_52::C8 831 -1 1 {} hc 0.1268 {0.0530856805696 0.673212607964 0.782253922866} vinyl_benzene_52::H8 832 -1 6 {} c1 -0.052999999999999999 {0.00215419432217 0.805604687017 0.783383729791} vinyl_benzene_53::C1 833 -1 6 {} c2 -0.106 {0.979443010014 0.792343306414 0.805594858513} vinyl_benzene_53::C2 834 -1 1 {} hc 0.052999999999999999 {0.990433930268 0.789226584937 0.826799281322} vinyl_benzene_53::H1 835 -1 1 {} hc 0.052999999999999999 {0.960973721567 0.807626201132 0.80849370913} vinyl_benzene_53::H2 836 -1 1 {} hc 0.052999999999999999 {0.0226071727024 0.793245125737 0.784300717703} vinyl_benzene_53::H3 837 -1 6 {} cp 0.0 {0.00824617758355 0.838131364616 0.790384137772} vinyl_benzene_53::C3 838 -1 1 {} hc 0.1268 {0.968417416303 0.898730324935 0.811230038159} vinyl_benzene_53::H4 839 -1 6 {} cp -0.1268 {0.984733206403 0.855061170147 0.801508751528} vinyl_benzene_53::C4 840 -1 1 {} hc 0.1268 {0.964506381675 0.844122309891 0.808879395183} vinyl_benzene_53::H5 841 -1 6 {} cp -0.1268 {0.987069772054 0.885631663082 0.803232045068} vinyl_benzene_53::C5 842 -1 6 {} cp -0.1268 {0.0350389260585 0.85142242577 0.783741290528} vinyl_benzene_53::C6 843 -1 1 {} hc 0.1268 {0.0539804170807 0.838006891086 0.777638204127} vinyl_benzene_53::H6 844 -1 6 {} cp -0.1268 {0.0374913033873 0.88242101433 0.785231268008} vinyl_benzene_53::C7 845 -1 1 {} hc 0.1268 {0.0580786532378 0.893191199466 0.779018441598} vinyl_benzene_53::H7 846 -1 6 {} cp -0.1268 {0.0132040025116 0.899508993001 0.794621681538} vinyl_benzene_53::C8 847 -1 1 {} hc 0.1268 {0.0147117856395 0.923561176635 0.794978189041} vinyl_benzene_53::H8 848 -1 6 {} c1 -0.052999999999999999 {0.973214540861 0.777287586774 0.746788301802} vinyl_benzene_54::C1 849 -1 6 {} c2 -0.106 {0.989923193005 0.805537824648 0.751034784988} vinyl_benzene_54::C2 850 -1 1 {} hc 0.052999999999999999 {0.00823519698798 0.806666276318 0.735364773599} vinyl_benzene_54::H1 851 -1 1 {} hc 0.052999999999999999 {0.975198845847 0.824342329832 0.747810299856} vinyl_benzene_54::H2 852 -1 1 {} hc 0.052999999999999999 {0.986898836962 0.75925999798 0.756025344328} vinyl_benzene_54::H3 853 -1 6 {} cp 0.0 {0.967460438042 0.769634802746 0.714186353059} vinyl_benzene_54::C3 854 -1 1 {} hc 0.1268 {0.912117787675 0.761498008559 0.663646779514} vinyl_benzene_54::H4 855 -1 6 {} cp -0.1268 {0.938852520653 0.769317141427 0.702625282873} vinyl_benzene_54::C4 856 -1 1 {} hc 0.1268 {0.920066949584 0.774886775892 0.716648175031} vinyl_benzene_54::H5 857 -1 6 {} cp -0.1268 {0.934392838921 0.761768050742 0.672808833633} vinyl_benzene_54::C5 858 -1 6 {} cp -0.1268 {0.991658531394 0.762607686784 0.696035438882} vinyl_benzene_54::C6 859 -1 1 {} hc 0.1268 {0.0140349864128 0.763044041665 0.705129614661} vinyl_benzene_54::H6 860 -1 6 {} cp -0.1268 {0.987251739871 0.755077332608 0.666464021901} vinyl_benzene_54::C7 861 -1 1 {} hc 0.1268 {0.00614908045282 0.749579965926 0.652468352864} vinyl_benzene_54::H7 862 -1 6 {} cp -0.1268 {0.958660917119 0.754556959413 0.654792133848} vinyl_benzene_54::C8 863 -1 1 {} hc 0.1268 {0.955202353424 0.748524736853 0.631702749484} vinyl_benzene_54::H8 864 -1 6 {} c1 -0.052999999999999999 {0.926243270783 0.752114894322 0.771988957789} vinyl_benzene_55::C1 865 -1 6 {} c2 -0.106 {0.943530631716 0.781264900633 0.766517956624} vinyl_benzene_55::C2 866 -1 1 {} hc 0.052999999999999999 {0.928931731629 0.79671078427 0.755144091983} vinyl_benzene_55::H1 867 -1 1 {} hc 0.052999999999999999 {0.949419128454 0.790626327532 0.787439003602} vinyl_benzene_55::H2 868 -1 1 {} hc 0.052999999999999999 {0.919545308508 0.743181696675 0.750441195568} vinyl_benzene_55::H3 869 -1 6 {} cp 0.0 {0.896652389236 0.761984749804 0.791712634856} vinyl_benzene_55::C3 870 -1 1 {} hc 0.1268 {0.87625120292 0.808550960704 0.849124166127} vinyl_benzene_55::H4 871 -1 6 {} cp -0.1268 {0.899323911181 0.782197348289 0.816701675217} vinyl_benzene_55::C4 872 -1 1 {} hc 0.1268 {0.92115460769 0.789003327586 0.824727931022} vinyl_benzene_55::H5 873 -1 6 {} cp -0.1268 {0.874081684842 0.793260413526 0.830542176429} vinyl_benzene_55::C5 874 -1 6 {} cp -0.1268 {0.86812637156 0.752731455743 0.783330450223} vinyl_benzene_55::C6 875 -1 1 {} hc 0.1268 {0.865230096437 0.736299211818 0.766092232531} vinyl_benzene_55::H6 876 -1 6 {} cp -0.1268 {0.84308189147 0.764796171657 0.797441532658} vinyl_benzene_55::C7 877 -1 1 {} hc 0.1268 {0.821193765014 0.758620979164 0.790102507222} vinyl_benzene_55::H7 878 -1 6 {} cp -0.1268 {0.846159334941 0.784969337938 0.8207213476} vinyl_benzene_55::C8 879 -1 1 {} hc 0.1268 {0.826521141282 0.794359512191 0.831125767832} vinyl_benzene_55::H8 880 -1 6 {} c1 -0.052999999999999999 {0.929862429986 0.699882936175 0.800853857156} vinyl_benzene_56::C1 881 -1 6 {} c2 -0.106 {0.948282543728 0.727296243009 0.789160984486} vinyl_benzene_56::C2 882 -1 1 {} hc 0.052999999999999999 {0.959210161838 0.736870373263 0.808191081706} vinyl_benzene_56::H1 883 -1 1 {} hc 0.052999999999999999 {0.96474726388 0.719832371227 0.773181948221} vinyl_benzene_56::H2 884 -1 1 {} hc 0.052999999999999999 {0.943598940713 0.680240913499 0.804534314794} vinyl_benzene_56::H3 885 -1 6 {} cp 0.0 {0.906274327824 0.693742447786 0.77557964124} vinyl_benzene_56::C3 886 -1 1 {} hc 0.1268 {0.871098915623 0.636104671819 0.740882966214} vinyl_benzene_56::H4 887 -1 6 {} cp -0.1268 {0.89864385097 0.664420826541 0.768262721645} vinyl_benzene_56::C4 888 -1 1 {} hc 0.1268 {0.90899641358 0.646042995346 0.779868449446} vinyl_benzene_56::H5 889 -1 6 {} cp -0.1268 {0.877543958318 0.658799708327 0.745965052978} vinyl_benzene_56::C5 890 -1 6 {} cp -0.1268 {0.89248989557 0.717124207066 0.760425962849} vinyl_benzene_56::C6 891 -1 1 {} hc 0.1268 {0.896690161388 0.7394889582 0.766804565703} vinyl_benzene_56::H6 892 -1 6 {} cp -0.1268 {0.872475887334 0.711319383665 0.737295128685} vinyl_benzene_56::C7 893 -1 1 {} hc 0.1268 {0.863102134974 0.729612605967 0.724559678058} vinyl_benzene_56::H7 894 -1 6 {} cp -0.1268 {0.86472300758 0.682271948733 0.730431981826} vinyl_benzene_56::C8 895 -1 1 {} hc 0.1268 {0.848534112604 0.677875742065 0.713012587627} vinyl_benzene_56::H8 896 -1 6 {} c1 -0.052999999999999999 {0.928105901255 0.703932013071 0.86273540309} vinyl_benzene_57::C1 897 -1 6 {} c2 -0.106 {0.911131927314 0.707534753986 0.82988031444} vinyl_benzene_57::C2 898 -1 1 {} hc 0.052999999999999999 {0.892716687975 0.693251673723 0.829801158626} vinyl_benzene_57::H1 899 -1 1 {} hc 0.052999999999999999 {0.904120262106 0.730251883789 0.827728575695} vinyl_benzene_57::H2 900 -1 1 {} hc 0.052999999999999999 {0.909253847675 0.699670117239 0.877806733976} vinyl_benzene_57::H3 901 -1 6 {} cp 0.0 {0.94618683314 0.742243511557 0.878715647299} vinyl_benzene_57::C3 902 -1 1 {} hc 0.1268 {0.977888065199 0.806191642588 0.850525889856} vinyl_benzene_57::H4 903 -1 6 {} cp -0.1268 {0.959463265831 0.76337695528 0.85777040771} vinyl_benzene_57::C4 904 -1 1 {} hc 0.1268 {0.961887847006 0.757204815938 0.834532270272} vinyl_benzene_57::H5 905 -1 6 {} cp -0.1268 {0.969048364613 0.790715685281 0.86668831786} vinyl_benzene_57::C5 906 -1 6 {} cp -0.1268 {0.945463415345 0.750382420584 0.908515846104} vinyl_benzene_57::C6 907 -1 1 {} hc 0.1268 {0.935598797119 0.735664237044 0.925107832709} vinyl_benzene_57::H6 908 -1 6 {} cp -0.1268 {0.957371611601 0.778884654968 0.917029665623} vinyl_benzene_57::C7 909 -1 1 {} hc 0.1268 {0.958591527139 0.785223126611 0.940084717668} vinyl_benzene_57::H7 910 -1 6 {} cp -0.1268 {0.967573144689 0.798726834465 0.89547043502} vinyl_benzene_57::C8 911 -1 1 {} hc 0.1268 {0.974025798453 0.820769280588 0.901585837362} vinyl_benzene_57::H8 912 -1 6 {} c1 -0.052999999999999999 {0.963116631662 0.648879847724 0.884622558537} vinyl_benzene_58::C1 913 -1 6 {} c2 -0.106 {0.946386873707 0.665647516555 0.857690720705} vinyl_benzene_58::C2 914 -1 1 {} hc 0.052999999999999999 {0.960988547061 0.6656786076 0.83804196302} vinyl_benzene_58::H1 915 -1 1 {} hc 0.052999999999999999 {0.928768081651 0.649643811429 0.852147052892} vinyl_benzene_58::H2 916 -1 1 {} hc 0.052999999999999999 {0.984714834735 0.659379799376 0.889413268732} vinyl_benzene_58::H3 917 -1 6 {} cp 0.0 {0.970432132216 0.615526467763 0.874271191483} vinyl_benzene_58::C3 918 -1 1 {} hc 0.1268 {0.9467878961 0.562004259206 0.826285388756} vinyl_benzene_58::H4 919 -1 6 {} cp -0.1268 {0.954327281348 0.602155453139 0.851336589306} vinyl_benzene_58::C4 920 -1 1 {} hc 0.1268 {0.937780062365 0.614846721182 0.839234195587} vinyl_benzene_58::H5 921 -1 6 {} cp -0.1268 {0.959700611339 0.572475655078 0.843740488724} vinyl_benzene_58::C5 922 -1 6 {} cp -0.1268 {0.993485274917 0.599363601215 0.888139976183} vinyl_benzene_58::C6 923 -1 1 {} hc 0.1268 {0.00773087590858 0.610149486901 0.904537639516} vinyl_benzene_58::H6 924 -1 6 {} cp -0.1268 {0.998516835696 0.569738948513 0.880595261566} vinyl_benzene_58::C7 925 -1 1 {} hc 0.1268 {0.0156750397162 0.557127494246 0.892003880828} vinyl_benzene_58::H7 926 -1 6 {} cp -0.1268 {0.981551380358 0.556273172538 0.858592406858} vinyl_benzene_58::C8 927 -1 1 {} hc 0.1268 {0.985300999373 0.533092908351 0.85298443073} vinyl_benzene_58::H8 928 -1 6 {} c1 -0.052999999999999999 {0.904515501609 0.639379784917 0.911365494754} vinyl_benzene_59::C1 929 -1 6 {} c2 -0.106 {0.940726820048 0.652923392526 0.914058609483} vinyl_benzene_59::C2 930 -1 1 {} hc 0.052999999999999999 {0.938796691894 0.675995202858 0.917625775711} vinyl_benzene_59::H1 931 -1 1 {} hc 0.052999999999999999 {0.951423054045 0.64285264338 0.93294115627} vinyl_benzene_59::H2 932 -1 1 {} hc 0.052999999999999999 {0.90433648293 0.618020128889 0.921558440817} vinyl_benzene_59::H3 933 -1 6 {} cp 0.0 {0.892875680027 0.633563624269 0.879921901359} vinyl_benzene_59::C3 934 -1 1 {} hc 0.1268 {0.907146445695 0.587732816572 0.821374896343} vinyl_benzene_59::H4 935 -1 6 {} cp -0.1268 {0.907926632071 0.61318639879 0.861822952922} vinyl_benzene_59::C4 936 -1 1 {} hc 0.1268 {0.928820608396 0.604155688335 0.869033949379} vinyl_benzene_59::H5 937 -1 6 {} cp -0.1268 {0.895718889986 0.604136247839 0.834939283403} vinyl_benzene_59::C5 938 -1 6 {} cp -0.1268 {0.86643309138 0.645461691716 0.870492575899} vinyl_benzene_59::C6 939 -1 1 {} hc 0.1268 {0.855420360901 0.660530357903 0.883860503288} vinyl_benzene_59::H6 940 -1 6 {} cp -0.1268 {0.854231586206 0.636869808043 0.84320576313} vinyl_benzene_59::C7 941 -1 1 {} hc 0.1268 {0.833481930386 0.646538679782 0.83569212821} vinyl_benzene_59::H7 942 -1 6 {} cp -0.1268 {0.868820118267 0.61587974931 0.825606732338} vinyl_benzene_59::C8 943 -1 1 {} hc 0.1268 {0.859094226182 0.60868858207 0.804736967943} vinyl_benzene_59::H8 944 -1 6 {} c1 -0.052999999999999999 {0.881844195287 0.693767302434 0.920271067387} vinyl_benzene_60::C1 945 -1 6 {} c2 -0.106 {0.884001843004 0.659061044139 0.93094346093} vinyl_benzene_60::C2 946 -1 1 {} hc 0.052999999999999999 {0.891657167367 0.658095791373 0.953798922638} vinyl_benzene_60::H1 947 -1 1 {} hc 0.052999999999999999 {0.861823071405 0.649701460928 0.930112460643} vinyl_benzene_60::H2 948 -1 1 {} hc 0.052999999999999999 {0.904348583806 0.702419028886 0.918096187141} vinyl_benzene_60::H3 949 -1 6 {} cp 0.0 {0.865011889461 0.709622179624 0.945778371871} vinyl_benzene_60::C3 950 -1 1 {} hc 0.1268 {0.866786622923 0.774331147661 0.985427841431} vinyl_benzene_60::H4 951 -1 6 {} cp -0.1268 {0.875009975454 0.73750682611 0.955975930265} vinyl_benzene_60::C4 952 -1 1 {} hc 0.1268 {0.894990472681 0.747365213627 0.946708359022} vinyl_benzene_60::H5 953 -1 6 {} cp -0.1268 {0.859334183891 0.752553764169 0.978006073745} vinyl_benzene_60::C5 954 -1 6 {} cp -0.1268 {0.839983945216 0.69681017513 0.958457119829} vinyl_benzene_60::C6 955 -1 1 {} hc 0.1268 {0.83249626998 0.675160428602 0.951081908359} vinyl_benzene_60::H6 956 -1 6 {} cp -0.1268 {0.824482415186 0.711884631122 0.980827259075} vinyl_benzene_60::C7 957 -1 1 {} hc 0.1268 {0.804967067512 0.701874356589 0.990758020506} vinyl_benzene_60::H7 958 -1 6 {} cp -0.1268 {0.834109336919 0.739812665587 0.990412492825} vinyl_benzene_60::C8 959 -1 1 {} hc 0.1268 {0.821858654669 0.751591944606 0.00755151525893} vinyl_benzene_60::H8 960 -1 6 {} c1 -0.052999999999999999 {0.883615670321 0.696720948161 0.86059504279} vinyl_benzene_61::C1 961 -1 6 {} c2 -0.106 {0.863808087177 0.699380239829 0.889802363429} vinyl_benzene_61::C2 962 -1 1 {} hc 0.052999999999999999 {0.855687528098 0.721867440496 0.890762149861} vinyl_benzene_61::H1 963 -1 1 {} hc 0.052999999999999999 {0.844815659842 0.685091131976 0.888604466254} vinyl_benzene_61::H2 964 -1 1 {} hc 0.052999999999999999 {0.897182998566 0.716742253205 0.85888557586} vinyl_benzene_61::H3 965 -1 6 {} cp 0.0 {0.862773308523 0.694507357696 0.830505949554} vinyl_benzene_61::C3 966 -1 1 {} hc 0.1268 {0.810870079054 0.730461047616 0.786614911947} vinyl_benzene_61::H4 967 -1 6 {} cp -0.1268 {0.844240500862 0.718626438886 0.819034827887} vinyl_benzene_61::C4 968 -1 1 {} hc 0.1268 {0.844770901797 0.740987959569 0.828669120937} vinyl_benzene_61::H5 969 -1 6 {} cp -0.1268 {0.825789391331 0.713307106259 0.794461966337} vinyl_benzene_61::C5 970 -1 6 {} cp -0.1268 {0.863163079019 0.667806825611 0.814911082466} vinyl_benzene_61::C6 971 -1 1 {} hc 0.1268 {0.877899844125 0.650250263726 0.821956615162} vinyl_benzene_61::H6 972 -1 6 {} cp -0.1268 {0.845113740911 0.663602594322 0.790010025456} vinyl_benzene_61::C7 973 -1 1 {} hc 0.1268 {0.845802249755 0.64262415705 0.77819351034} vinyl_benzene_61::H7 974 -1 6 {} cp -0.1268 {0.826346653014 0.686051917651 0.780162153014} vinyl_benzene_61::C8 975 -1 1 {} hc 0.1268 {0.812005602081 0.682216505904 0.761123078565} vinyl_benzene_61::H8 976 -1 6 {} c1 -0.052999999999999999 {0.922983566218 0.663017210791 0.892948405634} vinyl_benzene_62::C1 977 -1 6 {} c2 -0.106 {0.904621081881 0.667945742027 0.860112185567} vinyl_benzene_62::C2 978 -1 1 {} hc 0.052999999999999999 {0.920608226118 0.672994525136 0.842295457715} vinyl_benzene_62::H1 979 -1 1 {} hc 0.052999999999999999 {0.892402979619 0.648772420292 0.853687766226} vinyl_benzene_62::H2 980 -1 1 {} hc 0.052999999999999999 {0.909840190073 0.673321421235 0.909975669769} vinyl_benzene_62::H3 981 -1 6 {} cp 0.0 {0.959901255816 0.675549545364 0.896501576696} vinyl_benzene_62::C3 982 -1 1 {} hc 0.1268 {0.0230246992929 0.692515895388 0.855960690559} vinyl_benzene_62::H4 983 -1 6 {} cp -0.1268 {0.978815294362 0.683101207278 0.871110064572} vinyl_benzene_62::C4 984 -1 1 {} hc 0.1268 {0.969691784869 0.687511125937 0.849760627266} vinyl_benzene_62::H5 985 -1 6 {} cp -0.1268 {0.00960660736272 0.68624172613 0.874691180153} vinyl_benzene_62::C5 986 -1 6 {} cp -0.1268 {0.974829471394 0.672724610304 0.924767734774} vinyl_benzene_62::C6 987 -1 1 {} hc 0.1268 {0.962618715675 0.667002344691 0.944663598213} vinyl_benzene_62::H6 988 -1 6 {} cp -0.1268 {0.00591277289731 0.676134758053 0.926878585124} vinyl_benzene_62::C7 989 -1 1 {} hc 0.1268 {0.0167271321805 0.673925422216 0.948314766065} vinyl_benzene_62::H7 990 -1 6 {} cp -0.1268 {0.0229191993943 0.682068123224 0.902012081229} vinyl_benzene_62::C8 991 -1 1 {} hc 0.1268 {0.0470077475612 0.683220427786 0.903954932228} vinyl_benzene_62::H8 992 -1 6 {} c1 -0.052999999999999999 {0.929450578858 0.621292202516 0.942525914679} vinyl_benzene_63::C1 993 -1 6 {} c2 -0.106 {0.930062674631 0.626328181544 0.903629826855} vinyl_benzene_63::C2 994 -1 1 {} hc 0.052999999999999999 {0.951026819537 0.62017317631 0.896313339264} vinyl_benzene_63::H1 995 -1 1 {} hc 0.052999999999999999 {0.913843637167 0.611647564936 0.893807560188} vinyl_benzene_63::H2 996 -1 1 {} hc 0.052999999999999999 {0.907827456633 0.611867559917 0.948295451021} vinyl_benzene_63::H3 997 -1 6 {} cp 0.0 {0.933113804724 0.64899955402 0.963715824051} vinyl_benzene_63::C3 998 -1 1 {} hc 0.1268 {0.9124263298 0.720850508338 0.977019744395} vinyl_benzene_63::H4 999 -1 6 {} cp -0.1268 {0.919369766299 0.676780311971 0.959238158584} vinyl_benzene_63::C4 1000 -1 1 {} hc 0.1268 {0.906176456307 0.6807120004 0.940151141942} vinyl_benzene_63::H5 1001 -1 6 {} cp -0.1268 {0.923492202983 0.699637832031 0.980009503254} vinyl_benzene_63::C5 1002 -1 6 {} cp -0.1268 {0.948742655306 0.644342978956 0.989168673464} vinyl_benzene_63::C6 1003 -1 1 {} hc 0.1268 {0.95537186283 0.622073050718 0.994290650406} vinyl_benzene_63::H6 1004 -1 6 {} cp -0.1268 {0.954347321465 0.66739077948 0.00912076791005} vinyl_benzene_63::C7 1005 -1 1 {} hc 0.1268 {0.968662460609 0.663668956531 0.0281714957074} vinyl_benzene_63::H7 1006 -1 6 {} cp -0.1268 {0.941682886216 0.695066569355 0.00452067272546} vinyl_benzene_63::C8 1007 -1 1 {} hc 0.1268 {0.946045058734 0.713118526054 0.0199580025642} vinyl_benzene_63::H8 1008 -1 6 {} c1 -0.052999999999999999 {0.984888164787 0.60264911144 0.93733779436} vinyl_benzene_64::C1 1009 -1 6 {} c2 -0.106 {0.952891248467 0.596254035338 0.950905374217} vinyl_benzene_64::C2 1010 -1 1 {} hc 0.052999999999999999 {0.944997105454 0.575083632583 0.942582306806} vinyl_benzene_64::H1 1011 -1 1 {} hc 0.052999999999999999 {0.954749188566 0.594991741316 0.974882701302} vinyl_benzene_64::H2 1012 -1 1 {} hc 0.052999999999999999 {0.979830633035 0.606796600571 0.914754292458} vinyl_benzene_64::H3 1013 -1 6 {} cp 0.0 {0.00459299642936 0.574796723823 0.937340384995} vinyl_benzene_64::C3 1014 -1 1 {} hc 0.1268 {0.00243936758972 0.502027729505 0.957165016408} vinyl_benzene_64::H4 1015 -1 6 {} cp -0.1268 {0.992846827975 0.547602945765 0.946244357826} vinyl_benzene_64::C4 1016 -1 1 {} hc 0.1268 {0.969232376524 0.545511257079 0.95058892632} vinyl_benzene_64::H5 1017 -1 6 {} cp -0.1268 {0.0114619164383 0.523049996592 0.949554787702} vinyl_benzene_64::C5 1018 -1 6 {} cp -0.1268 {0.0346525177501 0.577066742253 0.930103234931} vinyl_benzene_64::C6 1019 -1 1 {} hc 0.1268 {0.0435717844496 0.59794319084 0.922115629685} vinyl_benzene_64::H6 1020 -1 6 {} cp -0.1268 {0.0532364885534 0.552480964352 0.933222667133} vinyl_benzene_64::C7 1021 -1 1 {} hc 0.1268 {0.0767085799145 0.554334783111 0.927921757939} vinyl_benzene_64::H7 1022 -1 6 {} cp -0.1268 {0.0417002955587 0.525551933876 0.9432353112} vinyl_benzene_64::C8 1023 -1 1 {} hc 0.1268 {0.0562633123096 0.506551442439 0.946210554864} vinyl_benzene_64::H8 1024 -1 6 {} c1 -0.052999999999999999 {0.0318795011454 0.619126074162 0.968223032803} vinyl_benzene_65::C1 1025 -1 6 {} c2 -0.106 {0.00567962532722 0.630375972204 0.946582561162} vinyl_benzene_65::C2 1026 -1 1 {} hc 0.052999999999999999 {0.992429668546 0.646948884934 0.957950002462} vinyl_benzene_65::H1 1027 -1 1 {} hc 0.052999999999999999 {0.0153688172601 0.640040017501 0.926707272395} vinyl_benzene_65::H2 1028 -1 1 {} hc 0.052999999999999999 {0.0359059144284 0.595767060426 0.963764521288} vinyl_benzene_65::H3 1029 -1 6 {} cp 0.0 {0.0264755105003 0.622913659896 0.00140405653314} vinyl_benzene_65::C3 1030 -1 1 {} hc 0.1268 {0.972210447037 0.631334642224 0.0516383647437} vinyl_benzene_65::H4 1031 -1 6 {} cp -0.1268 {0.999110668377 0.626063598247 0.012325411726} vinyl_benzene_65::C4 1032 -1 1 {} hc 0.1268 {0.981548289134 0.626197519559 0.997857482383} vinyl_benzene_65::H5 1033 -1 6 {} cp -0.1268 {0.994561789953 0.629348677998 0.0428979353445} vinyl_benzene_65::C5 1034 -1 6 {} cp -0.1268 {0.0510925923217 0.623135915005 0.0204712158311} vinyl_benzene_65::C6 1035 -1 1 {} hc 0.1268 {0.0733252583287 0.62029535672 0.0114538376543} vinyl_benzene_65::H6 1036 -1 6 {} cp -0.1268 {0.047209978936 0.626927578791 0.0507422673383} vinyl_benzene_65::C7 1037 -1 1 {} hc 0.1268 {0.0663509518099 0.62756576707 0.065442202905} vinyl_benzene_65::H7 1038 -1 6 {} cp -0.1268 {0.0188259519075 0.629978892406 0.0621007434361} vinyl_benzene_65::C8 1039 -1 1 {} hc 0.1268 {0.0155123812396 0.632902565453 0.0857926026221} vinyl_benzene_65::H8 1040 -1 6 {} c1 -0.052999999999999999 {0.0614595396664 0.670475875227 0.970327850783} vinyl_benzene_66::C1 1041 -1 6 {} c2 -0.106 {0.0611829204106 0.636486575112 0.962599607895} vinyl_benzene_66::C2 1042 -1 1 {} hc 0.052999999999999999 {0.0666149388906 0.634280458818 0.939168211966} vinyl_benzene_66::H1 1043 -1 1 {} hc 0.052999999999999999 {0.0786790028025 0.62584912534 0.97530189093} vinyl_benzene_66::H2 1044 -1 1 {} hc 0.052999999999999999 {0.0483119046263 0.683202996961 0.954645502973} vinyl_benzene_66::H3 1045 -1 6 {} cp 0.0 {0.0944702378311 0.678068146246 0.967561123831} vinyl_benzene_66::C3 1046 -1 1 {} hc 0.1268 {0.159766722358 0.646400638019 0.947037834554} vinyl_benzene_66::H4 1047 -1 6 {} cp -0.1268 {0.114167094831 0.656824031186 0.956697954273} vinyl_benzene_66::C4 1048 -1 1 {} hc 0.1268 {0.105871192685 0.635536836857 0.948985510265} vinyl_benzene_66::H5 1049 -1 6 {} cp -0.1268 {0.144450733938 0.662871163302 0.955727784668} vinyl_benzene_66::C5 1050 -1 6 {} cp -0.1268 {0.104913301316 0.705614697637 0.976565983564} vinyl_benzene_66::C6 1051 -1 1 {} hc 0.1268 {0.0894763710935 0.722602886641 0.983430952588} vinyl_benzene_66::H6 1052 -1 6 {} cp -0.1268 {0.135248516556 0.711432208073 0.976452372573} vinyl_benzene_66::C7 1053 -1 1 {} hc 0.1268 {0.143463024083 0.732473407283 0.984794215908} vinyl_benzene_66::H7 1054 -1 6 {} cp -0.1268 {0.155073593822 0.690074980318 0.96588597727} vinyl_benzene_66::C8 1055 -1 1 {} hc 0.1268 {0.178754228169 0.694645268627 0.965600639632} vinyl_benzene_66::H8 1056 -1 6 {} c1 -0.052999999999999999 {0.0655882034599 0.708881566983 0.0113415840343} vinyl_benzene_67::C1 1057 -1 6 {} c2 -0.106 {0.0523510992937 0.677384133384 0.00322062233386} vinyl_benzene_67::C2 1058 -1 1 {} hc 0.052999999999999999 {0.0614386918524 0.66061161743 0.0179331551688} vinyl_benzene_67::H1 1059 -1 1 {} hc 0.052999999999999999 {0.0282905304699 0.677817475253 0.00513287495683} vinyl_benzene_67::H2 1060 -1 1 {} hc 0.052999999999999999 {0.0895041166212 0.706889197677 0.00972772001589} vinyl_benzene_67::H3 1061 -1 6 {} cp 0.0 {0.0589119195911 0.718630482982 0.0436010414661} vinyl_benzene_67::C3 1062 -1 1 {} hc 0.1268 {0.0928789465167 0.751018437359 0.102633833179} vinyl_benzene_67::H4 1063 -1 6 {} cp -0.1268 {0.0814689942926 0.730672866865 0.0609020759529} vinyl_benzene_67::C4 1064 -1 1 {} hc 0.1268 {0.10398433059 0.731451470722 0.0524070462725} vinyl_benzene_67::H5 1065 -1 6 {} cp -0.1268 {0.0752195599179 0.741577483818 0.0892277088308} vinyl_benzene_67::C5 1066 -1 6 {} cp -0.1268 {0.0300833056021 0.71598253805 0.0553769746444} vinyl_benzene_67::C6 1067 -1 1 {} hc 0.1268 {0.0127139121026 0.704984704271 0.0427163212136} vinyl_benzene_67::H6 1068 -1 6 {} cp -0.1268 {0.0238281134569 0.727234260064 0.0836096528695} vinyl_benzene_67::C7 1069 -1 1 {} hc 0.1268 {0.00141282610852 0.725827415086 0.0925069456757} vinyl_benzene_67::H7 1070 -1 6 {} cp -0.1268 {0.0463300151382 0.740311221248 0.100369305483} vinyl_benzene_67::C8 1071 -1 1 {} hc 0.1268 {0.0413437914326 0.749679248875 0.12204377545} vinyl_benzene_67::H8 1072 -1 6 {} c1 -0.052999999999999999 {0.0779509630965 0.761062205543 0.98829078693} vinyl_benzene_68::C1 1073 -1 6 {} c2 -0.106 {0.055615750335 0.733430898873 0.98868630409} vinyl_benzene_68::C2 1074 -1 1 {} hc 0.052999999999999999 {0.0338498872375 0.741263408905 0.994720741104} vinyl_benzene_68::H1 1075 -1 1 {} hc 0.052999999999999999 {0.0545524595481 0.723812277755 0.96676908666} vinyl_benzene_68::H2 1076 -1 1 {} hc 0.052999999999999999 {0.0993025467865 0.75247764659 0.981148088628} vinyl_benzene_68::H3 1077 -1 6 {} cp 0.0 {0.0834930716475 0.775551613006 0.0189186472172} vinyl_benzene_68::C3 1078 -1 1 {} hc 0.1268 {0.0517570086322 0.822709486863 0.0688299019665} vinyl_benzene_68::H4 1079 -1 6 {} cp -0.1268 {0.063342887864 0.795992573189 0.0306902803647} vinyl_benzene_68::C4 1080 -1 1 {} hc 0.1268 {0.0445187125141 0.803333121337 0.0175719414457} vinyl_benzene_68::H5 1081 -1 6 {} cp -0.1268 {0.0675477187917 0.807062709029 0.0594727400243} vinyl_benzene_68::C5 1082 -1 6 {} cp -0.1268 {0.108466202372 0.767282746462 0.0353791079144} vinyl_benzene_68::C6 1083 -1 1 {} hc 0.1268 {0.124738341473 0.752272389894 0.0258150926724} vinyl_benzene_68::H6 1084 -1 6 {} cp -0.1268 {0.112594607784 0.778299925405 0.0640338726235} vinyl_benzene_68::C7 1085 -1 1 {} hc 0.1268 {0.131847731383 0.771504235647 0.0769060286387} vinyl_benzene_68::H7 1086 -1 6 {} cp -0.1268 {0.0920282779344 0.797953043355 0.0761830064184} vinyl_benzene_68::C8 1087 -1 1 {} hc 0.1268 {0.0949861857166 0.806097480998 0.0987176991077} vinyl_benzene_68::H8 1088 -1 6 {} c1 -0.052999999999999999 {0.0948407778792 0.802478639962 0.950282904652} vinyl_benzene_69::C1 1089 -1 6 {} c2 -0.106 {0.0678484629058 0.783622471608 0.963532835452} vinyl_benzene_69::C2 1090 -1 1 {} hc 0.052999999999999999 {0.0517738665994 0.798806187096 0.973347271323} vinyl_benzene_69::H1 1091 -1 1 {} hc 0.052999999999999999 {0.0572638879478 0.771474733775 0.94577157311} vinyl_benzene_69::H2 1092 -1 1 {} hc 0.052999999999999999 {0.0939037576937 0.801459942812 0.926589483366} vinyl_benzene_69::H3 1093 -1 6 {} cp 0.0 {0.123984974007 0.786828065873 0.960359128127} vinyl_benzene_69::C3 1094 -1 1 {} hc 0.1268 {0.186110608977 0.801013045826 0.00158822653225} vinyl_benzene_69::H4 1095 -1 6 {} cp -0.1268 {0.143557384868 0.801831182979 0.979518357312} vinyl_benzene_69::C4 1096 -1 1 {} hc 0.1268 {0.137415484425 0.823319023935 0.988600684549} vinyl_benzene_69::H5 1097 -1 6 {} cp -0.1268 {0.170879520338 0.789165401637 0.987022216004} vinyl_benzene_69::C5 1098 -1 6 {} cp -0.1268 {0.131407455768 0.758594626269 0.94993806045} vinyl_benzene_69::C6 1099 -1 1 {} hc 0.1268 {0.115901804371 0.746324288708 0.936204412919} vinyl_benzene_69::H6 1100 -1 6 {} cp -0.1268 {0.158954107193 0.746020648926 0.957436061356} vinyl_benzene_69::C7 1101 -1 1 {} hc 0.1268 {0.164983603197 0.724302814448 0.948942774079} vinyl_benzene_69::H7 1102 -1 6 {} cp -0.1268 {0.17866468431 0.761432181694 0.975823746081} vinyl_benzene_69::C8 1103 -1 1 {} hc 0.1268 {0.200123251706 0.751779117614 0.981348614737} vinyl_benzene_69::H8 1104 -1 6 {} c1 -0.052999999999999999 {0.0729054350075 0.859819990621 0.952868120393} vinyl_benzene_70::C1 1105 -1 6 {} c2 -0.106 {0.0991082967304 0.836004995898 0.961127387175} vinyl_benzene_70::C2 1106 -1 1 {} hc 0.052999999999999999 {0.119908700536 0.844251791245 0.95194949863} vinyl_benzene_70::H1 1107 -1 1 {} hc 0.052999999999999999 {0.101328871893 0.835647253767 0.98513031826} vinyl_benzene_70::H2 1108 -1 1 {} hc 0.052999999999999999 {0.0819941303497 0.881402926238 0.958586730588} vinyl_benzene_70::H3 1109 -1 6 {} cp 0.0 {0.0461967211784 0.855644046344 0.972872693676} vinyl_benzene_70::C3 1110 -1 1 {} hc 0.1268 {0.974342844421 0.877935252355 0.977087672719} vinyl_benzene_70::H4 1111 -1 6 {} cp -0.1268 {0.0190424120288 0.867291536028 0.963964147063} vinyl_benzene_70::C4 1112 -1 1 {} hc 0.1268 {0.0163268038776 0.875528218413 0.941469340867} vinyl_benzene_70::H5 1113 -1 6 {} cp -0.1268 {0.995516666462 0.868599537981 0.983927704254} vinyl_benzene_70::C5 1114 -1 6 {} cp -0.1268 {0.0494539639667 0.843367173615 0.000838916751138} vinyl_benzene_70::C6 1115 -1 1 {} hc 0.1268 {0.0698330252192 0.831928616282 0.00676830084023} vinyl_benzene_70::H6 1116 -1 6 {} cp -0.1268 {0.026425022214 0.845650223484 0.0212864877734} vinyl_benzene_70::C7 1117 -1 1 {} hc 0.1268 {0.0297677854945 0.838305001216 0.0438863323919} vinyl_benzene_70::H7 1118 -1 6 {} cp -0.1268 {0.999257641424 0.858065075926 0.0127671167107} vinyl_benzene_70::C8 1119 -1 1 {} hc 0.1268 {0.981116748514 0.859531899208 0.0286003372913} vinyl_benzene_70::H8 1120 -1 6 {} c1 -0.052999999999999999 {0.0885420931645 0.871543435529 0.896926468632} vinyl_benzene_71::C1 1121 -1 6 {} c2 -0.106 {0.0625141698493 0.862754112229 0.918050753942} vinyl_benzene_71::C2 1122 -1 1 {} hc 0.052999999999999999 {0.0456753975856 0.879956959563 0.916702536571} vinyl_benzene_71::H1 1123 -1 1 {} hc 0.052999999999999999 {0.0529017044103 0.842433753862 0.910531038111} vinyl_benzene_71::H2 1124 -1 1 {} hc 0.052999999999999999 {0.105903340191 0.855277952797 0.897936367645} vinyl_benzene_71::H3 1125 -1 6 {} cp 0.0 {0.100548819888 0.901097157212 0.908041101894} vinyl_benzene_71::C3 1126 -1 1 {} hc 0.1268 {0.0768533767061 0.972483850086 0.91318456473} vinyl_benzene_71::H4 1127 -1 6 {} cp -0.1268 {0.0830460084462 0.92627262311 0.90362529051} vinyl_benzene_71::C4 1128 -1 1 {} hc 0.1268 {0.0630519401037 0.924747757156 0.890154765933} vinyl_benzene_71::H5 1129 -1 6 {} cp -0.1268 {0.0908843321227 0.953094085766 0.916353926863} vinyl_benzene_71::C5 1130 -1 6 {} cp -0.1268 {0.126912538255 0.903095606605 0.923880863288} vinyl_benzene_71::C6 1131 -1 1 {} hc 0.1268 {0.141152669645 0.883801882898 0.926302544578} vinyl_benzene_71::H6 1132 -1 6 {} cp -0.1268 {0.134938281683 0.930256864072 0.936786744627} vinyl_benzene_71::C7 1133 -1 1 {} hc 0.1268 {0.155275107564 0.932014932306 0.94956078396} vinyl_benzene_71::H7 1134 -1 6 {} cp -0.1268 {0.116622813553 0.955169075707 0.933230552535} vinyl_benzene_71::C8 1135 -1 1 {} hc 0.1268 {0.122415112317 0.976053778623 0.943775245909} vinyl_benzene_71::H8 1136 -1 6 {} c1 -0.052999999999999999 {0.103677960477 0.879149780761 0.839487633203} vinyl_benzene_72::C1 1137 -1 6 {} c2 -0.106 {0.07695478528 0.87651199353 0.862734047776} vinyl_benzene_72::C2 1138 -1 1 {} hc 0.052999999999999999 {0.0640049276604 0.896866480632 0.861875987376} vinyl_benzene_72::H1 1139 -1 1 {} hc 0.052999999999999999 {0.0628472980277 0.858094253836 0.856412132023} vinyl_benzene_72::H2 1140 -1 1 {} hc 0.052999999999999999 {0.122206292606 0.889109888717 0.851309534305} vinyl_benzene_72::H3 1141 -1 6 {} cp 0.0 {0.0973499170109 0.899387906197 0.81220929921} vinyl_benzene_72::C3 1142 -1 1 {} hc 0.1268 {0.0432582402021 0.943551890731 0.783147549066} vinyl_benzene_72::H4 1143 -1 6 {} cp -0.1268 {0.0702857769892 0.91430333927 0.809837062437} vinyl_benzene_72::C4 1144 -1 1 {} hc 0.1268 {0.053826623284 0.912185210796 0.827277909737} vinyl_benzene_72::H5 1145 -1 6 {} cp -0.1268 {0.0643484380381 0.932009349992 0.78495182} vinyl_benzene_72::C5 1146 -1 6 {} cp -0.1268 {0.118752226415 0.902548043586 0.789661130246} vinyl_benzene_72::C6 1147 -1 1 {} hc 0.1268 {0.14002978433 0.891320499699 0.79151454984} vinyl_benzene_72::H6 1148 -1 6 {} cp -0.1268 {0.11265401232 0.920206339562 0.764765933855} vinyl_benzene_72::C7 1149 -1 1 {} hc 0.1268 {0.129106319385 0.922480960479 0.747206940772} vinyl_benzene_72::H7 1150 -1 6 {} cp -0.1268 {0.0854708757351 0.934852038072 0.76244532591} vinyl_benzene_72::C8 1151 -1 1 {} hc 0.1268 {0.0807048755923 0.948479548136 0.743065981245} vinyl_benzene_72::H8 1152 -1 6 {} c1 -0.052999999999999999 {0.0934227501939 0.836209379873 0.803129642666} vinyl_benzene_73::C1 1153 -1 6 {} c2 -0.106 {0.114174600828 0.847506847969 0.829152008331} vinyl_benzene_73::C2 1154 -1 1 {} hc 0.052999999999999999 {0.113001285023 0.832139675145 0.846972059013} vinyl_benzene_73::H1 1155 -1 1 {} hc 0.052999999999999999 {0.136904726307 0.848821977355 0.821207803379} vinyl_benzene_73::H2 1156 -1 1 {} hc 0.052999999999999999 {0.0702823075214 0.84025678322 0.808743264625} vinyl_benzene_73::H3 1157 -1 6 {} cp 0.0 {0.0985855912993 0.803235222711 0.796777454131} vinyl_benzene_73::C3 1158 -1 1 {} hc 0.1268 {0.150199785203 0.748718399351 0.801780691593} vinyl_benzene_73::H4 1159 -1 6 {} cp -0.1268 {0.125506276683 0.789699401161 0.802963909284} vinyl_benzene_73::C4 1160 -1 1 {} hc 0.1268 {0.143535255705 0.80247334396 0.812285957127} vinyl_benzene_73::H5 1161 -1 6 {} cp -0.1268 {0.129246512696 0.759502664852 0.796888344219} vinyl_benzene_73::C5 1162 -1 6 {} cp -0.1268 {0.0755186296192 0.786952199902 0.784175852843} vinyl_benzene_73::C6 1163 -1 1 {} hc 0.1268 {0.0545749590417 0.797757481188 0.779289038361} vinyl_benzene_73::H6 1164 -1 6 {} cp -0.1268 {0.0791700861813 0.757211172952 0.777820700565} vinyl_benzene_73::C7 1165 -1 1 {} hc 0.1268 {0.0611585294765 0.744846137239 0.767545889947} vinyl_benzene_73::H7 1166 -1 6 {} cp -0.1268 {0.105938048782 0.743214071548 0.784410422274} vinyl_benzene_73::C8 1167 -1 1 {} hc 0.1268 {0.108674496078 0.719689147699 0.77990619964} vinyl_benzene_73::H8 1168 -1 6 {} c1 -0.052999999999999999 {0.0848278080183 0.841016288309 0.747191204756} vinyl_benzene_74::C1 1169 -1 6 {} c2 -0.106 {0.101435696968 0.853454025901 0.775247541043} vinyl_benzene_74::C2 1170 -1 1 {} hc 0.052999999999999999 {0.125067646872 0.85171850822 0.771891706198} vinyl_benzene_74::H1 1171 -1 1 {} hc 0.052999999999999999 {0.095502533424 0.876572692555 0.778251843509} vinyl_benzene_74::H2 1172 -1 1 {} hc 0.052999999999999999 {0.061221727946 0.845457006288 0.748649234333} vinyl_benzene_74::H3 1173 -1 6 {} cp 0.0 {0.0905190510799 0.807208652073 0.745041487607} vinyl_benzene_74::C3 1174 -1 1 {} hc 0.1268 {0.142152351996 0.753823206762 0.759322619034} vinyl_benzene_74::H4 1175 -1 6 {} cp -0.1268 {0.116778317405 0.794392988283 0.755463365392} vinyl_benzene_74::C4 1176 -1 1 {} hc 0.1268 {0.13342600463 0.808004954447 0.766400820883} vinyl_benzene_74::H5 1177 -1 6 {} cp -0.1268 {0.121523780493 0.763822003263 0.75183371707} vinyl_benzene_74::C5 1178 -1 6 {} cp -0.1268 {0.0686959181657 0.789295042054 0.732119744278} vinyl_benzene_74::C6 1179 -1 1 {} hc 0.1268 {0.0479662189816 0.799146924242 0.724687862553} vinyl_benzene_74::H6 1180 -1 6 {} cp -0.1268 {0.0733062336101 0.758934839816 0.728843127382} vinyl_benzene_74::C7 1181 -1 1 {} hc 0.1268 {0.0562168630482 0.745175296613 0.718770134037} vinyl_benzene_74::H7 1182 -1 6 {} cp -0.1268 {0.0997374957506 0.746183543731 0.738465097959} vinyl_benzene_74::C8 1183 -1 1 {} hc 0.1268 {0.103442633864 0.722513427995 0.73555219682} vinyl_benzene_74::H8 1184 -1 6 {} c1 -0.052999999999999999 {0.132382461521 0.857579062599 0.724464167732} vinyl_benzene_75::C1 1185 -1 6 {} c2 -0.106 {0.098202135014 0.857607283278 0.720204007037} vinyl_benzene_75::C2 1186 -1 1 {} hc 0.052999999999999999 {0.0898942297995 0.880193446478 0.719372408389} vinyl_benzene_75::H1 1187 -1 1 {} hc 0.052999999999999999 {0.0922922622644 0.845892055848 0.700058533278} vinyl_benzene_75::H2 1188 -1 1 {} hc 0.052999999999999999 {0.135044847059 0.864260580071 0.747163362845} vinyl_benzene_75::H3 1189 -1 6 {} cp 0.0 {0.149331536323 0.881562405332 0.707615766802} vinyl_benzene_75::C3 1190 -1 1 {} hc 0.1268 {0.203877126053 0.931306102638 0.721760132406} vinyl_benzene_75::H4 1191 -1 6 {} cp -0.1268 {0.171041051282 0.897026457958 0.723067946953} vinyl_benzene_75::C4 1192 -1 1 {} hc 0.1268 {0.175443998542 0.89151199956 0.746161549254} vinyl_benzene_75::H5 1193 -1 6 {} cp -0.1268 {0.187001450691 0.919335787711 0.709396890244} vinyl_benzene_75::C5 1194 -1 6 {} cp -0.1268 {0.143495303586 0.888448283711 0.67789056563} vinyl_benzene_75::C6 1195 -1 1 {} hc 0.1268 {0.126615914776 0.876589527156 0.665660693676} vinyl_benzene_75::H6 1196 -1 6 {} cp -0.1268 {0.159694627518 0.910979546369 0.664029894395} vinyl_benzene_75::C7 1197 -1 1 {} hc 0.1268 {0.155418332183 0.916488824892 0.640966876545} vinyl_benzene_75::H7 1198 -1 6 {} cp -0.1268 {0.181444566687 0.92643636591 0.679898118561} vinyl_benzene_75::C8 1199 -1 1 {} hc 0.1268 {0.193990398624 0.943991127669 0.669222259659} vinyl_benzene_75::H8 1200 -1 6 {} c1 -0.052999999999999999 {0.157011513274 0.816303890268 0.691566989068} vinyl_benzene_76::C1 1201 -1 6 {} c2 -0.106 {0.147966315161 0.826802156193 0.723245819018} vinyl_benzene_76::C2 1202 -1 1 {} hc 0.052999999999999999 {0.133218139858 0.810569038947 0.732401550447} vinyl_benzene_76::H1 1203 -1 1 {} hc 0.052999999999999999 {0.167769030224 0.827774311944 0.736929669929} vinyl_benzene_76::H2 1204 -1 1 {} hc 0.052999999999999999 {0.171780595956 0.832564412783 0.681630452877} vinyl_benzene_76::H3 1205 -1 6 {} cp 0.0 {0.130382895743 0.81102879673 0.670915958369} vinyl_benzene_76::C3 1206 -1 1 {} hc 0.1268 {0.10490760215 0.759205784803 0.62222152556} vinyl_benzene_76::H4 1207 -1 6 {} cp -0.1268 {0.128024445025 0.783954437834 0.655947941467} vinyl_benzene_76::C4 1208 -1 1 {} hc 0.1268 {0.143222826142 0.765946971995 0.661150416699} vinyl_benzene_76::H5 1209 -1 6 {} cp -0.1268 {0.106216922136 0.780002591514 0.634395349565} vinyl_benzene_76::C5 1210 -1 6 {} cp -0.1268 {0.109796217436 0.833366612972 0.665684574682} vinyl_benzene_76::C6 1211 -1 1 {} hc 0.1268 {0.11094675848 0.853831408543 0.678027577701} vinyl_benzene_76::H6 1212 -1 6 {} cp -0.1268 {0.0876499276973 0.829310417544 0.644323314826} vinyl_benzene_76::C7 1213 -1 1 {} hc 0.1268 {0.0715875720663 0.846795772836 0.640128364053} vinyl_benzene_76::H7 1214 -1 6 {} cp -0.1268 {0.0861794208644 0.802767896841 0.628364675896} vinyl_benzene_76::C8 1215 -1 1 {} hc 0.1268 {0.0695380481269 0.799935434603 0.611133133685} vinyl_benzene_76::H8 1216 -1 6 {} c1 -0.052999999999999999 {0.201134720093 0.793433834288 0.715388230697} vinyl_benzene_77::C1 1217 -1 6 {} c2 -0.106 {0.173852520417 0.786718984645 0.695916808586} vinyl_benzene_77::C2 1218 -1 1 {} hc 0.052999999999999999 {0.180918284935 0.778050268607 0.674553253945} vinyl_benzene_77::H1 1219 -1 1 {} hc 0.052999999999999999 {0.159603362849 0.770700881272 0.706992721097} vinyl_benzene_77::H2 1220 -1 1 {} hc 0.052999999999999999 {0.194060690107 0.804395778802 0.735645237384} vinyl_benzene_77::H3 1221 -1 6 {} cp 0.0 {0.221762779026 0.814186222013 0.697846828901} vinyl_benzene_77::C3 1222 -1 1 {} hc 0.1268 {0.266386042685 0.874551795187 0.70557019768} vinyl_benzene_77::H4 1223 -1 6 {} cp -0.1268 {0.235955633726 0.83799080458 0.711519717484} vinyl_benzene_77::C4 1224 -1 1 {} hc 0.1268 {0.232104034435 0.842600390468 0.734851226278} vinyl_benzene_77::H5 1225 -1 6 {} cp -0.1268 {0.255190537365 0.856016312567 0.695005924206} vinyl_benzene_77::C5 1226 -1 6 {} cp -0.1268 {0.226357055135 0.808661946168 0.667607892338} vinyl_benzene_77::C6 1227 -1 1 {} hc 0.1268 {0.214934666009 0.790292772802 0.65687269431} vinyl_benzene_77::H6 1228 -1 6 {} cp -0.1268 {0.245423143031 0.82657755554 0.65121919709} vinyl_benzene_77::C7 1229 -1 1 {} hc 0.1268 {0.248928663386 0.822157884165 0.627732079188} vinyl_benzene_77::H7 1230 -1 6 {} cp -0.1268 {0.259993606847 0.850145106264 0.664877275663} vinyl_benzene_77::C8 1231 -1 1 {} hc 0.1268 {0.275149534628 0.863932189225 0.652139670481} vinyl_benzene_77::H8 1232 -1 6 {} c1 -0.052999999999999999 {0.244104646526 0.774002275322 0.745022861003} vinyl_benzene_78::C1 1233 -1 6 {} c2 -0.106 {0.218872883647 0.765147411729 0.723287344387} vinyl_benzene_78::C2 1234 -1 1 {} hc 0.052999999999999999 {0.228353543427 0.755621496664 0.703265685154} vinyl_benzene_78::H1 1235 -1 1 {} hc 0.052999999999999999 {0.204308628032 0.74909230359 0.73384362607} vinyl_benzene_78::H2 1236 -1 1 {} hc 0.052999999999999999 {0.25691168214 0.791931610424 0.735165480519} vinyl_benzene_78::H3 1237 -1 6 {} cp 0.0 {0.265000911581 0.747583592237 0.750983794364} vinyl_benzene_78::C3 1238 -1 1 {} hc 0.1268 {0.262184461472 0.672881874704 0.761612096044} vinyl_benzene_78::H4 1239 -1 6 {} cp -0.1268 {0.253017874458 0.719238365085 0.754508392052} vinyl_benzene_78::C4 1240 -1 1 {} hc 0.1268 {0.229121574059 0.716132868805 0.753772278323} vinyl_benzene_78::H5 1241 -1 6 {} cp -0.1268 {0.271616520553 0.694926418372 0.759019346776} vinyl_benzene_78::C5 1242 -1 6 {} cp -0.1268 {0.295788786293 0.751669784223 0.752340881439} vinyl_benzene_78::C6 1243 -1 1 {} hc 0.1268 {0.30521446154 0.77373956977 0.74981288206} vinyl_benzene_78::H6 1244 -1 6 {} cp -0.1268 {0.314439294033 0.727221457936 0.756921906253} vinyl_benzene_78::C7 1245 -1 1 {} hc 0.1268 {0.338364686003 0.730276978921 0.7579253754} vinyl_benzene_78::H7 1246 -1 6 {} cp -0.1268 {0.302302365938 0.698866261572 0.760179685678} vinyl_benzene_78::C8 1247 -1 1 {} hc 0.1268 {0.316769181605 0.679853713504 0.763600085521} vinyl_benzene_78::H8 1248 -1 6 {} c1 -0.052999999999999999 {0.214886482258 0.759087559459 0.790516599547} vinyl_benzene_79::C1 1249 -1 6 {} c2 -0.106 {0.229535903647 0.785541539236 0.77423066202} vinyl_benzene_79::C2 1250 -1 1 {} hc 0.052999999999999999 {0.212794885154 0.802065797515 0.768964783774} vinyl_benzene_79::H1 1251 -1 1 {} hc 0.052999999999999999 {0.246440181572 0.795378946196 0.788373348995} vinyl_benzene_79::H2 1252 -1 1 {} hc 0.052999999999999999 {0.202862162973 0.746051397494 0.774179903492} vinyl_benzene_79::H3 1253 -1 6 {} cp 0.0 {0.192806211986 0.768998872782 0.814286155704} vinyl_benzene_79::C3 1254 -1 1 {} hc 0.1268 {0.160267001169 0.830582728968 0.843126437831} vinyl_benzene_79::H4 1255 -1 6 {} cp -0.1268 {0.187016105748 0.798949026468 0.819125682517} vinyl_benzene_79::C4 1256 -1 1 {} hc 0.1268 {0.199427782368 0.815775398631 0.8071395163} vinyl_benzene_79::H5 1257 -1 6 {} cp -0.1268 {0.165106243481 0.807274672135 0.839480037664} vinyl_benzene_79::C5 1258 -1 6 {} cp -0.1268 {0.177574813926 0.74739535502 0.830467536222} vinyl_benzene_79::C6 1259 -1 1 {} hc 0.1268 {0.182800597231 0.724034162265 0.827239576088} vinyl_benzene_79::H6 1260 -1 6 {} cp -0.1268 {0.155766802961 0.755621920275 0.850640768415} vinyl_benzene_79::C7 1261 -1 1 {} hc 0.1268 {0.143701105613 0.738693997321 0.862912271331} vinyl_benzene_79::H7 1262 -1 6 {} cp -0.1268 {0.149343977132 0.78555127763 0.855064786495} vinyl_benzene_79::C8 1263 -1 1 {} hc 0.1268 {0.132016154548 0.79199974408 0.870537070833} vinyl_benzene_79::H8 1264 -1 6 {} c2 -0.106 {0.257062413568 0.756736696801 0.827997873134} vinyl_benzene_80::C1 1265 -1 6 {} c2 -0.106 {0.239315924043 0.739191945052 0.803949483796} vinyl_benzene_80::C2 1266 -1 1 {} hc 0.052999999999999999 {0.254388306439 0.732213791468 0.786644486348} vinyl_benzene_80::H1 1267 -1 1 {} hc 0.052999999999999999 {0.229201261807 0.719769967642 0.814058771716} vinyl_benzene_80::H2 1268 -1 1 {} hc 0.052999999999999999 {0.274478039107 0.742554677791 0.836832525236} vinyl_benzene_80::H3 1269 -1 6 {} cp 0.0 {0.236706254449 0.766938876027 0.853969619405} vinyl_benzene_80::C3 1270 -1 1 {} hc 0.1268 {0.17847556072 0.743346829204 0.896138919548} vinyl_benzene_80::H4 1271 -1 6 {} cp -0.1268 {0.21348443122 0.748893292367 0.863794280477} vinyl_benzene_80::C4 1272 -1 1 {} hc 0.1268 {0.208640070294 0.728246136006 0.852416664017} vinyl_benzene_80::H5 1273 -1 6 {} cp -0.1268 {0.196420638509 0.757482200875 0.888390925217} vinyl_benzene_80::C5 1274 -1 6 {} cp -0.1268 {0.242227050334 0.794123315564 0.868256034519} vinyl_benzene_80::C6 1275 -1 1 {} hc 0.1268 {0.25966432883 0.80869879921 0.860148669355} vinyl_benzene_80::H6 1276 -1 6 {} cp -0.1268 {0.225254787983 0.802523824864 0.892906641472} vinyl_benzene_80::C7 1277 -1 1 {} hc 0.1268 {0.229891127238 0.823353127552 0.904259586741} vinyl_benzene_80::H7 1278 -1 6 {} cp -0.1268 {0.202463923442 0.784178587921 0.902994153071} vinyl_benzene_80::C8 1279 -1 1 {} hc 0.1268 {0.189415793116 0.790627588709 0.922288340092} vinyl_benzene_80::H8 1280 -1 1 {} hc 0.052999999999999999 {0.578796012136 0.482723851288 0.545555204674} H_head 1281 -1 1 {} hc 0.052999999999999999 {0.267143785492 0.776135436881 0.817804610675} H_tail 1282 -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} {45.1862461599 45.1862461599 45.1862461599 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{45.1862461599 0 0} {0 45.1862461599 0} {0 0 45.1862461599}} {{0.0221306279008 0 0} {0 0.0221306279008 0} {0 0 0.0221306279008}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 1 0 0 0 2 1 0 0 3 1 0 0 4 0 0 0 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0 0} 0 1345 1268 1264 {0 0 0} 0 1346 1269 1264 {0 0 0} 0 1347 1273 1270 {0 0 0} 0 1348 1273 1271 {0 0 0} 0 1349 1278 1273 {0 0 0} 0 1350 1272 1271 {0 0 0} 0 1351 1271 1269 {0 0 0} 0 1352 1274 1269 {0 0 0} 0 1353 1275 1274 {0 0 0} 0 1354 1276 1274 {0 0 0} 0 1355 1277 1276 {0 0 0} 0 1356 1278 1276 {0 0 0} 0 1357 1279 1278 {0 0 0} 0 1358 1265 1248 {0 0 0} 0 1359 1280 1 {0 0 0} 0 1360 1281 1264 {0 0 0} 0 @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 {#65d9f0} {{Name LIKE *::C8*}} 0 1 0 0 1 C8X Subset_C8X atom 0 @end @Columns Subset_C8X Atom reference Atom @end @data 14 30 46 62 78 94 110 126 142 158 174 190 206 222 238 254 270 286 302 318 334 350 366 382 398 414 430 446 462 478 494 510 526 542 558 574 590 606 622 638 654 670 686 702 718 734 750 766 782 798 814 830 846 862 878 894 910 926 942 958 974 990 1006 1022 1038 1054 1070 1086 1102 1118 1134 1150 1166 1182 1198 1214 1230 1246 1262 1278 @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 ? {} {} {} {}}} } } }