# chemdig rzepa example_cascii Cactvs NMDSAscii by wdi 10/22/1999 11:57 wtewael >>>>
Ensemble 1 {
	Molecule 42 {
		Bonds 41 {
		<1,2>
		<1,4>
		<1,5>
		<1,6>
		<2,3>
		<2,19>
		<3,20>
		<3,21>
		<4,8>
		<5,7>
		<6,9>
		<7,15>
		<7,22>
		<7,23>
		<8,13>
		<8,24>
		<8,25>
		<9,14>
		<9,26>
		<9,27>
		<10,13>
		<10,16>
		<11,15>
		<11,17>
		<12,14>
		<12,18>
		<13,28>
		<13,29>
		<14,30>
		<14,31>
		<15,32>
		<15,33>
		<16,34>
		<16,35>
		<16,36>
		<17,37>
		<17,38>
		<17,39>
		<18,40>
		<18,41>
		<18,42>
		} Bonds
		A_TYPE#23 42 {
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		} A_TYPE#23
		A_LABEL#46 42 {
		1
		2
		3
		4
		5
		6
		7
		8
		9
		10
		11
		12
		13
		14
		15
		16
		17
		18
		19
		20
		21
		22
		23
		24
		25
		26
		27
		28
		29
		30
		31
		32
		33
		34
		35
		36
		37
		38
		39
		40
		41
		42
		} A_LABEL#46
		A_ELEMENT#44 42 {
		14
		6
		6
		8
		8
		8
		6
		6
		6
		8
		8
		8
		6
		6
		6
		6
		6
		6
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		} A_ELEMENT#44
		A_FREE_ELECTRONS#48 42 {
		0
		0
		0
		4
		4
		4
		0
		0
		0
		4
		4
		4
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		} A_FREE_ELECTRONS#48
		A_XY#50 42 {
		{ -1.49 -0.01 }
		{ -2.67 -0.01 }
		{ -3.27  1.04 }
		{ -1.49 -1.16 }
		{ -0.32 -0.01 }
		{ -1.49  1.2 }
		{  0.29 -0.98 }
		{ -0.47 -1.77 }
		{ -0.5  1.8 }
		{  0.54 -3.56 }
		{  2.06  0.01 }
		{  0.53  3.56 }
		{ -0.48 -2.97 }
		{ -0.5  2.97 }
		{  1.52 -0.98 }
		{  1.57 -2.96 }
		{  3.25  0.01 }
		{  1.52  2.93 }
		{ -3.0372 -0.6428 }
		{ -2.9014  1.6719 }
		{ -4.0016  1.0433 }
		{ -0.391 -1.2475 }
		{  0.4261 -1.6988 }
		{  0.2491 -1.9047 }
		{ -0.2108 -1.0858 }
		{ -0.2401  1.1161 }
		{  0.2196  1.9321 }
		{ -1.1997 -2.8388 }
		{ -0.7325 -3.6566 }
		{ -0.7487  3.658 }
		{ -1.2206  2.8438 }
		{  1.3988 -1.7015 }
		{  2.2114 -1.2191 }
		{  1.9383 -3.5922 }
		{  2.2022 -2.5917 }
		{  1.2017 -2.3278 }
		{  3.25 -0.7216 }
		{  3.9816  0.01 }
		{  3.25  0.7416 }
		{  1.1272  2.3128 }
		{  2.1372  2.5372 }
		{  1.9128  3.5472 }
		} A_XY#50
		A_FORMAL_CHARGE#47 42 {
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		} A_FORMAL_CHARGE#47
		A_HCOUNT#24 42 {
		0
		1
		2
		0
		0
		0
		2
		2
		2
		0
		0
		0
		2
		2
		2
		3
		3
		3
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		} A_HCOUNT#24
		A_RADICAL#32 42 {
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		no
		} A_RADICAL#32
		A_COLOR 42 is {
			NAME A_COLOR
			AUTHOR "Frank Oellien"
			EMAIL franko@ccc.chemie.uni-erlangen.de
			VERSION 2.0
			DATE "Oct  1 12:37:29 1998"
			PUBKEY mQBNAi9rEjcAAAECAMCXF6OHzoWvnOPBzxYV/UOLcouhPBVr+U8h3DQ60Uq1IBjNQzxevkiHIrhhf7irNwX7309VY/eXAW4feQ7+z4EABRG0MVdvbGYtRC4gSWhsZW5mZWxkdCA8d2RpQGVyb3MuY2NjLnVuaS1lcmxhbmdlbi5kZT4==nRyu
			DESCRIPTION "X color data base format atom color description"
			OUTMODE P_OUT_STD
			KEYTYPE P_INT
			OUTLEVEL 2
			KEY AXCOLOR
			MAGIC ???
			DEFAULT black
			VALTYPE P_STRING
			INVALIDATION INVAL_NEVER
			DEPENDS "A_ELEMENT A_TYPE"
			ATTACHMENT P_ATOM
			PRECISION 4
			FLAGS TRUSTED|PORTABLE|EXPORT|IMAGEUPDATE
			TIMEOUT 0
			PORT 16520
			ACCESS PA_NONE
			FUNCTYPE PF_TCLSCRIPT
			FUNCNAME CSgetA_COLOR 1
			proc CSgetA_COLOR { ehandle } {
			 
			#default settings
				set mode default
				set l {}
				set allgroupslist 1
				set allatomslist 1
				set defaultcolor gray20
				set allcolorslist green
				global colortab
			
			# settings potentially overridden
				array set params [prop get A_COLOR parameters]
				switch $params(mode) {
					group {
						foreach a [ens atoms $ehandle] {
							set acolor($a) $defaultcolor
						}
						foreach glist $params(allgroupslist) color $params(allcolorslist) {
							foreach m $glist {
								foreach a [mol atoms $ehandle $m] {
									set acolor($a) $color
								}
							}
						}
						foreach a [ens atoms $ehandle] {
							lappend l $acolor($a)
						}
					}
					special {
						foreach a [ens atoms $ehandle] {
							set acolor($a) $defaultcolor
						}
						foreach alist $params(allatomslist) color $params(allcolorslist) {
							foreach a $alist {
								set acolor($a) $color
							}
						}
						foreach a [ens atoms $ehandle] {
							lappend l $acolor($a)
						}
					}
					default {
						if {![info exists colortab]} {
							set oz 0
							foreach color {white paleturquoise1 pink sienna1 thistle green slategrey deepskyblue red maroon1 violet dodgerblue3 forestgreen azure2 goldenrod orange yellow green violet deeppink azure2 azure2 azure2 azure2 azure2 azure2 orange azure2 azure2 azure2 azure2 khaki khaki sienna1 khaki peru violet magenta red azure2 azure2 azure2 azure2 azure2 gold gold gold azure2 azure2 azure2 azure2 azure2 khaki violet violet plum2 chartreuse turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise azure2 azure2 gold azure2 gold gold gold gainsboro pink azure2 pink pink pink violet plum2 chatreuse turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise} {
								set colortab($oz) $color
								incr oz
							}
						}	
						foreach oz [ens get $ehandle A_ELEMENT] type [ens get $ehandle A_TYPE] {
							switch $type {
								normal {
									if {[info exists colortab($oz)]} {
										lappend l $colortab($oz)
									} else {
										lappend l ultraviolet
									}
								} 
								search {
									lappend l red
								}
								default {
									lappend l green
								}
							}
						}
					}
				}
			
			
				ens set $ehandle A_COLOR $l
			}
			CFUNCNAME CSconfigA_COLOR 1
			proc CSconfigA_COLOR { {prop A_COLOR} } {
			 	global $prop
				set win .[string tolower $prop]
				if {![winfo exists $win]} {
					package require Tix
					std_window $win "Configure $prop Computation" property
					catch {unset $prop}
					array set $prop [prop get $prop parameters]
					Choice $win.mode -label " Atom Color:" -labelwidth 16 \
						-variable ${prop}(mode) \
						-choicetexts {Default Groups Atoms} \
						-choicevals {default group special} \
						-choicewidth 16 -choiceanchor w
					Choice $win.defaultcolor -label " Default Color:" -labelwidth 16 \
						-variable ${prop}(defaultcolor) \
						-choicetexts {Red Orange Yellow Green Cyan Blue Purple Magenta White Gray80 Gray60 Gray40 Gray20 Black} \
						-choicewidth 16 -choiceanchor w
					tixLabelFrame $win.p -label "Coloring Groups/Atoms"
					set t [$win.p subwidget label]
					$t configure -fg black
					set f [$win.p subwidget frame]
					LabelledEntry $f.atoms -label " Label Number(s):" -labelwidth 16 -entrywidth 35\
						-variable ${prop}(allatomslist)
					LabelledEntry $f.colors -label " Color(s):" -labelwidth 16 -entrywidth 35\
						-variable ${prop}(allcolorslist)
					eval pack [winfo children $f] -anchor w -fill x -expand 1
					frame $win.buttons
					button $win.buttons.cancel -text Dismiss -width 10 \
						-command "wm withdraw $win"
					button $win.buttons.reset -text Reset -width 10 \
						-command "
							prop set $prop parameters \[prop get $prop defaultparams\]
							array set $prop \[prop get $prop parameters\]
							"
					button $win.buttons.set -text Configure -width 10 \
						-command "
							prop set $prop parameters \[array get $prop\]
							wm withdraw $win
						"
					eval pack [winfo children $win.buttons] -side left -fill x -expand 1
					eval pack [winfo children $win] -anchor w -fill x
				}
				array set $prop [prop get $prop parameters]
				wm deiconify $win
			}
			LOGMODE CONSOLE
			PARAMETERS "mode default allgroupslist 1 allatomslist 1 allcolorslist green defaultcolor gray20"
			DEFAULTPARAMS "mode default allgroupslist 1 allatomslist 1 allcolorslist green defaultcolor gray20"
		}  {
		"goldenrod"
		"slategrey"
		"slategrey"
		"red"
		"red"
		"red"
		"slategrey"
		"slategrey"
		"slategrey"
		"red"
		"red"
		"red"
		"slategrey"
		"slategrey"
		"slategrey"
		"slategrey"
		"slategrey"
		"slategrey"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		} A_COLOR
		A_FLAGS#34 42 {
		402653184
		134217728
		134217728
		402653184
		402653184
		402653184
		134217728
		134217728
		134217728
		402653184
		402653184
		402653184
		134217728
		134217728
		134217728
		134217728
		134217728
		134217728
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		} A_FLAGS#34
		B_TYPE#55 41 {
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		} B_TYPE#55
		B_ORDER#57 41 {
		1
		1
		1
		1
		2
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		} B_ORDER#57
		B_LABEL#64 41 {
		1
		2
		3
		4
		5
		6
		7
		8
		9
		10
		11
		12
		13
		14
		15
		16
		17
		18
		19
		20
		21
		22
		23
		24
		25
		26
		27
		28
		29
		30
		31
		32
		33
		34
		35
		36
		37
		38
		39
		40
		41
		} B_LABEL#64
		B_FLAGS#59 41 {
		1073741824
		1073741824
		1073741824
		1073741824
		1073741824
		0
		0
		0
		1073741824
		1073741824
		1073741824
		1073741824
		0
		0
		1073741824
		0
		0
		1073741824
		0
		0
		1073741824
		1073741824
		1073741824
		1073741824
		1073741824
		1073741824
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		0
		} B_FLAGS#59
		M_LABEL#72 1 {
		1
		} M_LABEL#72
		M_MOLNAME#18 1 {
		"A 172"
		} M_MOLNAME#18
	} Molecule
	E_IDENT#1 1 {
	"0003"
	} E_IDENT#1
	E_NAME#2 1 {
	"A 172"
	} E_NAME#2
	E_HISTORY#3 1 {
	{ <<PROGRAM>>	{
		NULL
	"cnvmdl.x"
	"tclserver"
	}
	<<VERSION>>	{
		NULL
	"1.4"
	"2.00"
	}
	<<PATCHLEVEL>>	{
		NULL
	"002"
	"000"
	}
	<<PGMDATE>>	{
		-3600 -3600 800229600
	}
	<<USER>>	{
		NULL
	"ralf"
	"wdi"
	}
	<<DATE>>	{
		0 0 801349022
	}
	<<MACHINE>>	{
		NULL
	"sun4"
	"IP22-schiele"
	} }
	} E_HISTORY#3
	E_STDBLE#5 1 {
	 1.18
	} E_STDBLE#5
	E_GRAPHICS_TEXT#158 1 {
	{
		"#0003"
	"A 172"
	}
	} E_GRAPHICS_TEXT#158
	E_CAS#138 1 {
	"1067-53-4"
	} E_CAS#138
	E_FILE#12 1 {
	{ <<NAME>>	"/usr/people/wdi/CACTVS/TESTFILES/VCH100.ctx"
	<<FREC>>	3
	<<LREC>>	3
	<<LINE>>	433
	<<FORMAT>>	"CTX" }
	} E_FILE#12
} Ensemble
Ensemble 1 {
	Molecule 41 {
		Bonds 40 {
		<1,4>
		<1,6>
		<1,7>
		<1,8>
		<2,3>
		<2,5>
		<2,9>
		<3,4>
		<3,18>
		<3,19>
		<4,20>
		<4,21>
		<6,11>
		<7,10>
		<8,12>
		<9,13>
		<10,15>
		<10,22>
		<10,23>
		<11,16>
		<11,24>
		<11,25>
		<12,14>
		<12,26>
		<12,27>
		<13,17>
		<13,28>
		<13,29>
		<14,30>
		<14,31>
		<14,32>
		<15,33>
		<15,34>
		<15,35>
		<16,36>
		<16,37>
		<16,38>
		<17,39>
		<17,40>
		<17,41>
		} Bonds
		A_TYPE#23 41 {
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		} A_TYPE#23
		A_LABEL#46 41 {
		1
		2
		3
		4
		5
		6
		7
		8
		9
		10
		11
		12
		13
		14
		15
		16
		17
		18
		19
		20
		21
		22
		23
		24
		25
		26
		27
		28
		29
		30
		31
		32
		33
		34
		35
		36
		37
		38
		39
		40
		41
		} A_LABEL#46
		A_ELEMENT#44 41 {
		14
		6
		6
		6
		8
		8
		8
		8
		8
		6
		6
		6
		6
		6
		6
		6
		6
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		1
		} A_ELEMENT#44
		A_FREE_ELECTRONS#48 41 {
		0
		0
		0
		0
		4
		4
		4
		4
		4
		0
		0
		0
		0
		0
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		} A_FREE_ELECTRONS#48
		A_XY#50 41 {
		{  1.52  0.14 }
		{ -1.59 -0.36 }
		{ -0.52  0.23 }
		{  0.48 -0.4 }
		{ -1.59 -1.53 }
		{  0.98  1.2 }
		{  2.58  0.7 }
		{  2.1 -0.92 }
		{ -2.6  0.25 }
		{  3.6  0.05 }
		{  1.59  2.21 }
		{  3.27 -0.92 }
		{ -3.64 -0.33 }
		{  3.8 -2.03 }
		{  4.65  0.62 }
		{  2.79  2.21 }
		{ -4.67  0.3 }
		{ -0.0261  0.7814 }
		{ -0.9809  0.8093 }
		{ -0.0185 -0.9473 }
		{  0.9312 -0.9869 }
		{  3.103 -0.4986 }
		{  4.0574 -0.5321 }
		{  1.7233  2.9382 }
		{  0.8978  2.4723 }
		{  3.9779 -0.7034 }
		{  3.1605 -0.1879 }
		{ -4.1281 -0.8866 }
		{ -3.1746 -0.9057 }
		{  3.132 -2.349 }
		{  4.119 -2.698 }
		{  4.468 -1.711 }
		{  5.0032 -0.0306 }
		{  5.3006  0.9732 }
		{  4.2968  1.2706 }
		{  2.79  1.4697 }
		{  3.5303  2.21 }
		{  2.79  2.9503 }
		{ -4.2837  0.9315 }
		{ -5.3015  0.6863 }
		{ -5.0563 -0.3315 }
		} A_XY#50
		A_FORMAL_CHARGE#47 41 {
		0
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		} A_FORMAL_CHARGE#47
		A_HCOUNT#24 41 {
		0
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		} A_HCOUNT#24
		A_RADICAL#32 41 {
		no
		no
		no
		no
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		no
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		no
		no
		no
		no
		no
		no
		} A_RADICAL#32
		A_COLOR 41 is {
			NAME A_COLOR
			AUTHOR "Frank Oellien"
			EMAIL franko@ccc.chemie.uni-erlangen.de
			VERSION 2.0
			DATE "Oct  1 12:37:29 1998"
			PUBKEY mQBNAi9rEjcAAAECAMCXF6OHzoWvnOPBzxYV/UOLcouhPBVr+U8h3DQ60Uq1IBjNQzxevkiHIrhhf7irNwX7309VY/eXAW4feQ7+z4EABRG0MVdvbGYtRC4gSWhsZW5mZWxkdCA8d2RpQGVyb3MuY2NjLnVuaS1lcmxhbmdlbi5kZT4==nRyu
			DESCRIPTION "X color data base format atom color description"
			OUTMODE P_OUT_STD
			KEYTYPE P_INT
			OUTLEVEL 2
			KEY AXCOLOR
			MAGIC ???
			DEFAULT black
			VALTYPE P_STRING
			INVALIDATION INVAL_NEVER
			DEPENDS "A_ELEMENT A_TYPE"
			ATTACHMENT P_ATOM
			PRECISION 4
			FLAGS TRUSTED|PORTABLE|EXPORT|IMAGEUPDATE
			TIMEOUT 0
			PORT 16520
			ACCESS PA_NONE
			FUNCTYPE PF_TCLSCRIPT
			FUNCNAME CSgetA_COLOR 1
			proc CSgetA_COLOR { ehandle } {
			 
			#default settings
				set mode default
				set l {}
				set allgroupslist 1
				set allatomslist 1
				set defaultcolor gray20
				set allcolorslist green
				global colortab
			
			# settings potentially overridden
				array set params [prop get A_COLOR parameters]
				switch $params(mode) {
					group {
						foreach a [ens atoms $ehandle] {
							set acolor($a) $defaultcolor
						}
						foreach glist $params(allgroupslist) color $params(allcolorslist) {
							foreach m $glist {
								foreach a [mol atoms $ehandle $m] {
									set acolor($a) $color
								}
							}
						}
						foreach a [ens atoms $ehandle] {
							lappend l $acolor($a)
						}
					}
					special {
						foreach a [ens atoms $ehandle] {
							set acolor($a) $defaultcolor
						}
						foreach alist $params(allatomslist) color $params(allcolorslist) {
							foreach a $alist {
								set acolor($a) $color
							}
						}
						foreach a [ens atoms $ehandle] {
							lappend l $acolor($a)
						}
					}
					default {
						if {![info exists colortab]} {
							set oz 0
							foreach color {white paleturquoise1 pink sienna1 thistle green slategrey deepskyblue red maroon1 violet dodgerblue3 forestgreen azure2 goldenrod orange yellow green violet deeppink azure2 azure2 azure2 azure2 azure2 azure2 orange azure2 azure2 azure2 azure2 khaki khaki sienna1 khaki peru violet magenta red azure2 azure2 azure2 azure2 azure2 gold gold gold azure2 azure2 azure2 azure2 azure2 khaki violet violet plum2 chartreuse turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise azure2 azure2 gold azure2 gold gold gold gainsboro pink azure2 pink pink pink violet plum2 chatreuse turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise turquoise} {
								set colortab($oz) $color
								incr oz
							}
						}	
						foreach oz [ens get $ehandle A_ELEMENT] type [ens get $ehandle A_TYPE] {
							switch $type {
								normal {
									if {[info exists colortab($oz)]} {
										lappend l $colortab($oz)
									} else {
										lappend l ultraviolet
									}
								} 
								search {
									lappend l red
								}
								default {
									lappend l green
								}
							}
						}
					}
				}
			
			
				ens set $ehandle A_COLOR $l
			}
			CFUNCNAME CSconfigA_COLOR 1
			proc CSconfigA_COLOR { {prop A_COLOR} } {
			 	global $prop
				set win .[string tolower $prop]
				if {![winfo exists $win]} {
					package require Tix
					std_window $win "Configure $prop Computation" property
					catch {unset $prop}
					array set $prop [prop get $prop parameters]
					Choice $win.mode -label " Atom Color:" -labelwidth 16 \
						-variable ${prop}(mode) \
						-choicetexts {Default Groups Atoms} \
						-choicevals {default group special} \
						-choicewidth 16 -choiceanchor w
					Choice $win.defaultcolor -label " Default Color:" -labelwidth 16 \
						-variable ${prop}(defaultcolor) \
						-choicetexts {Red Orange Yellow Green Cyan Blue Purple Magenta White Gray80 Gray60 Gray40 Gray20 Black} \
						-choicewidth 16 -choiceanchor w
					tixLabelFrame $win.p -label "Coloring Groups/Atoms"
					set t [$win.p subwidget label]
					$t configure -fg black
					set f [$win.p subwidget frame]
					LabelledEntry $f.atoms -label " Label Number(s):" -labelwidth 16 -entrywidth 35\
						-variable ${prop}(allatomslist)
					LabelledEntry $f.colors -label " Color(s):" -labelwidth 16 -entrywidth 35\
						-variable ${prop}(allcolorslist)
					eval pack [winfo children $f] -anchor w -fill x -expand 1
					frame $win.buttons
					button $win.buttons.cancel -text Dismiss -width 10 \
						-command "wm withdraw $win"
					button $win.buttons.reset -text Reset -width 10 \
						-command "
							prop set $prop parameters \[prop get $prop defaultparams\]
							array set $prop \[prop get $prop parameters\]
							"
					button $win.buttons.set -text Configure -width 10 \
						-command "
							prop set $prop parameters \[array get $prop\]
							wm withdraw $win
						"
					eval pack [winfo children $win.buttons] -side left -fill x -expand 1
					eval pack [winfo children $win] -anchor w -fill x
				}
				array set $prop [prop get $prop parameters]
				wm deiconify $win
			}
			LOGMODE CONSOLE
			PARAMETERS "mode default allgroupslist 1 allatomslist 1 allcolorslist green defaultcolor gray20"
			DEFAULTPARAMS "mode default allgroupslist 1 allatomslist 1 allcolorslist green defaultcolor gray20"
		}  {
		"goldenrod"
		"slategrey"
		"slategrey"
		"slategrey"
		"red"
		"red"
		"red"
		"red"
		"red"
		"slategrey"
		"slategrey"
		"slategrey"
		"slategrey"
		"slategrey"
		"slategrey"
		"slategrey"
		"slategrey"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		"paleturquoise1"
		} A_COLOR
		A_FLAGS#34 41 {
		402653184
		134217728
		134217728
		134217728
		402653184
		402653184
		402653184
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		134217728
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		} A_FLAGS#34
		B_TYPE#55 40 {
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
		normal
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		normal
		normal
		} B_TYPE#55
		B_ORDER#57 40 {
		1
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		1
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		} B_ORDER#57
		B_LABEL#64 40 {
		1
		2
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		28
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		30
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		32
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		35
		36
		37
		38
		39
		40
		} B_LABEL#64
		B_FLAGS#59 40 {
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		} B_FLAGS#59
		M_LABEL#72 1 {
		1
		} M_LABEL#72
		M_MOLNAME#18 1 {
		"A 1911"
		} M_MOLNAME#18
	} Molecule
	E_IDENT#1 1 {
	"0004"
	} E_IDENT#1
	E_NAME#2 1 {
	"A 1911"
	} E_NAME#2
	E_HISTORY#3 1 {
	{ <<PROGRAM>>	{
		NULL
	"cnvmdl.x"
	"tclserver"
	}
	<<VERSION>>	{
		NULL
	"1.4"
	"2.00"
	}
	<<PATCHLEVEL>>	{
		NULL
	"002"
	"000"
	}
	<<PGMDATE>>	{
		-3600 -3600 800229600
	}
	<<USER>>	{
		NULL
	"ralf"
	"wdi"
	}
	<<DATE>>	{
		0 0 801349022
	}
	<<MACHINE>>	{
		NULL
	"sun4"
	"IP22-schiele"
	} }
	} E_HISTORY#3
	E_STDBLE#5 1 {
	 1.194
	} E_STDBLE#5
	E_GRAPHICS_TEXT#158 1 {
	{
		"#0004"
	"A 1911"
	}
	} E_GRAPHICS_TEXT#158
	E_CAS#138 1 {
	"6439-39-0"
	} E_CAS#138
	E_FILE#12 1 {
	{ <<NAME>>	"/usr/people/wdi/CACTVS/TESTFILES/VCH100.ctx"
	<<FREC>>	4
	<<LREC>>	4
	<<LINE>>	687
	<<FORMAT>>	"CTX" }
	} E_FILE#12
} Ensemble