static char *template_tip[25][5] ={
{"Cyclopentadienyl","Benzene","Benzene","Naphthalene","Azulene"},
{"Adamantane","Cyclohexane","Steroid backbone","Cycloheptatriene","Cyclooctatetraene"},
{"Fluorene","Spiro[4.5]decane","Heptalene","Fulvalene","Dicyclopentadiene"},
{"Indene","Biphenyl","Norbornane","Binaphthyl","Cyclohexane"},
{"Coronene","","","",""},
/*sugar*/
{"Pyranose core","Furanose core","Ribofuranose","Fructose","Galactose"},
{"Glucose","Mannose","Fucose","Xylose","Neuraminic acid"},
{"Sucrose","Maltose","Lactose","",""},
{"","","","",""},
{"","","","",""},
/*heterocycle*/
{"Adenine","Guanine","Thymine","Cytosine","Uracil"},
{"Porphine","Caffeine","Evans auxiliary","SAMP auxiliary","Imidazole"},
{"Benzimidazole","Pyrazole","Diazole","",""},
{"Morphine","Morphine 3D","","",""},
{"","","","",""},
/*amino acids*/
{"Ala","Arg","Asn","Asp","Cys"},
{"Gln","Glu","His","Ile","Leu"},
{"Lys","Met","Phe","Pro","Ser"},
{"Thr","Trp","Tyr","Val","Backbone"},
{"","","","",""},
/*symbols*/
{"p orbital","plus","minus","rearrangement",""},
{"","","","",""},
{"","","","",""},
{"","","","",""},
{"","","","",""}
};
static char *template_xpm[25][5][61] ={
{{
/* XPM */
/* columns rows colors chars-per-pixel */
"58 58 2 1",
" c Gray0",
". c Gray100",
/* pixels */
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},
{
/* columns rows colors chars-per-pixel */
"58 58 2 1",
" c Gray0",
". c Gray100",
/* pixels */
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},
{ /* columns rows colors chars-per-pixel */
"58 58 2 1",
" c Gray0",
". c Gray100",
/* pixels */
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{/* XPM */
/* columns rows colors chars-per-pixel */
"60 58 2 1",
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{
/* XPM */
/* columns rows colors chars-per-pixel */
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{/* XPM */
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/* columns rows colors chars-per-pixel */
"58 58 2 1",
" c Gray0",
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/* pixels */
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},
{
/* columns rows colors chars-per-pixel */
"58 55 2 1",
" c Gray0",
". c Gray100",
/* pixels */
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},
{/* XPM */
/* columns rows colors chars-per-pixel */
"58 58 2 1",
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{{
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{
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},
{/* XPM */
"58 58 2 1",
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/* columns rows colors chars-per-pixel */
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" c Gray0",
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/* XPM */
/* columns rows colors chars-per-pixel */
{
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/* Arg */
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/* XPM */
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/* width height ncolors chars_per_pixel */
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/* colors */
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/* Asn */
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/* XPM */
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/* width height ncolors chars_per_pixel */
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/* colors */
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/* XPM */
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/* width height ncolors chars_per_pixel */
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/* colors */
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/* Cys */
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{{
/* XPM */
/* width height ncolors chars_per_pixel */
"52 52 2 1",
/* colors */
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/* Gln */
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/* XPM */
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/* width height ncolors chars_per_pixel */
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/* colors */
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/* Glu */
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/* XPM */
{
/* width height ncolors chars_per_pixel */
"52 52 2 1",
/* colors */
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/* His */
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/* XPM */
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/* width height ncolors chars_per_pixel */
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/* colors */
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/* Ile */
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/* XPM */
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/* width height ncolors chars_per_pixel */
"52 52 2 1",
/* colors */
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/* Leu */
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}},
{
/* XPM */
{
/* columns rows colors chars-per-pixel */
"58 58 2 1",
" c black",
". c white",
/* Lys */
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},
/* XPM */
{
/* width height ncolors chars_per_pixel */
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/* colors */
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/* Met */
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/* XPM */
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/* XPM */
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/* XPM */
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/* columns rows colors chars-per-pixel */
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/*number of bonds in each template */
static int template_nb[25][5]={
{6,6,7,11,11},
{12,6,20,7,8},
{15,11,13,11,12},
{10,13,8,30,6},
{25,15,0,0,0},
/*sugar*/
{6,10,10,11,11},
{11,11,11,10,16},
{23,22,22,0,0},
{0,0,0,0,0},
{0,0,0,0,0},
/*heterocycles*/
{12,13,10,9,9},
{28,15,9,8,5},
{10,5,5,0,0},
{26,26,0,0,0},
{0,0,0,0,0},
/*aminoacids*/
{1,7,4,4,2},
{5,5,7,4,4},
{5,4,8,4,2},
{3,12,9,3,8},
{0,0,0,0,0},
/*symbols*/
{0,3,2,2,0},
{0,0,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0}
} ;
/*number of labels in each template*/
static int template_nl[25][5]={
{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},
/*sugar*/
{1,1,5,6,6},
{6,6,5,5,8},
{11,11,11,0,0},
{0,0,0,0,0},
{0,0,0,0,0},
/*heterocycles*/
{5,6,5,4,4},
{4,9,4,3,2},
{2,2,2,0,0},
{6,6,0,0,0},
{0,0,0,0,0},
/*amino acids*/
{0,3,2,2,1},
{2,2,2,0,1},
{1,1,0,2,1},
{1,1,1,0,4},
{0,0,0,0,0},
/*symbols*/
{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}
} ;
/*number of curves in each template*/
static int template_ncrv[25][5]={
{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},
/*sugar*/
{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},
/*heterocycles*/
{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},
/*amino acids*/
{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},
/*symbols*/
{2,0,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0}
} ;
static int template_refx[25][5]={
{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},
/*sugar*/
{0,72,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0},
/*heterocycles*/
{363,363,271,271,271},
{0,0,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0},
/*amino acids*/
{193,223,223,223,200},
{223,223,223,223,223},
{341,283,223,333,193},
{221,328,223,223,494},
{0,0,0,0,0},
/*symbols*/
{2,79,79,273,0},
{0,0,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0}
} ;
static int template_refy[25][5]={
{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},
/*sugar*/
{0,257,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0},
/*heterocycles*/
{352,352,273,273,273},
{0,0,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0},
/*amino acids*/
{144,421,291,291,200},
{291,291,291,291,291},
{345,316,291,288,144},
{290,187,291,291,322},
{0,0,0,0,0},
/*symbols*/
{2,55,55,193,0},
{0,0,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0},
{0,0,0,0,0}
} ;
/*first x coordinate of all lines, per template*/
static int template_x[25][5][30] = {
{{185,236,287,268,205,236,14*0}, /*cyclopentadienyl*/
{52,107,162,162,107,52,14*0}, /*benzene*/
{52,107,162,162,107,52,107,13*0}, /*benzene with ring*/
{12,67,122,122,67,12,122,178,233,233,178,9*0}, /*naphthalene*/
{188,225,285,285,225,285,285,336,336,400,425,9*0}}, /*azulene*/
{{255,353,353,298,200,200,234,255,353,234,255,289,8*0}, /*adamantane*/
{230,328,328,273,175,175,14*0}, /* cyclohexane chair */
{17,17,72,127,127,72,127,182,237,237,182,182,182,237,292,292,292,352,389,352}, /*steroid*/
{294,357,294,249,402,268,327}, /*cycloheptatriene*/
{47,92,155,200,200,155,92,47,12*0}},/*cyclooctatetraene*/
{{228,279,331,386,441,441,386,331,117,172,227,227,172,117,227}, /*6-5-6*/
{497,497,523,585,599,497,465,400,370,402,466},/*spirodecane*/
{234,234,234,285,285,349,374,233,233,182,182,118,93,7*0},/*heptalene*/
{110,110,170,207,170,271,308,368,368,308,207,9*0},
{79,116,79,116,176,176,231,286,286,231,231,214,8*0}},/*dicyclopentadiene*/
{{194,249,304,304,249,194,304,364,401,364,10*0}, /*inden*/
{58,122,153,121,58,26,153,217,249,313,345,313,249,7*0}, /*biphenyl*/
{127,182,127,237,127,182,182,182,12*0},/*bicyclo[2.2.1]heptane*/
{218,273,273,218,163,162,328,383,328,273,273,383,218,273,383,328,328,218,218,163,383,328,273,359,328,328,218,218,383,383},
{174,174,204,235,265,296}},
{{210,229,292,311,260,292,311,371,401,384,229,329,192,226,209,192,129,112,260,260,202,152,260,319,364},
{273,323,303,240,221,384,426,406,344,323,197,136,117,159,240},
{20*0},{20*0},{20*0}},
/*sugars*/
{{230,328,296,232,200,328,14*0},
{171,276,206,136,136,276,241,171,276,136,10*0},
{200,235,340,340,270,200,200,340,305,235,9*0},
{88,148,28,28,185,125,185,185,148,88,28},/*fructose*/
{130,130,190,167,227,250,287,227,167,190,130}},/*galactose*/
{{130,130,190,167,227,250,287,227,167,130,190}, /*glucose*/
{402,402,462,439,499,522,439,402,462,559,499},/*mannose*/
{301,361,241,241,398,338,398,361,301,241,272}, /*fucose*/
{185,185,245,222,282,305,282,222,185,342}, /*xylose*/
{279,376,219,219,376,316,376,279,219,250,214,181,214,376,181,146}},
{{239,239,299,276,336,359,396,336,276,239,299,454,487,592,592,527,454,456,557,487
,592,614,454},/*sucrose*/
{236,236,296,273,333,356,393,333,273,236,296,442,442,502,479,539,562,599,539,
479,442,502},/*maltose*/
{442,442,502,479,539,562,599,539,479,442,502,235,235,295,272,332,355,392,
332,272,295,235},/*lactose*/
{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
/*heterocycles*/
{{308,308,253,198,198,253,253,308,363,418,418,363,8*0}, /*ade*/
{308,308,253,198,198,253,253,308,363,418,418,363,198,7*0}, /*gua*/
{216,216,216,271,326,326,271,271,216,326,10*0}, /*thy*/
{216,216,216,271,326,326,271,216,271,11*0}, /*cyt*/
{216,216,216,271,326,326,271,271,216,11*0}}, /*ura*/
{
{457,457,402,512,512,572,609,572,572,604,572,572,609,572,512,512,457,402,402,402,342,305,
342,310,402,342,305,342}, /*porphine*/
{194,194,194,249,304,304,249,249,194,304,364,401,364,194,364},/*caffeine*/
{209,259,239,177,157,209,239,294,259},/*evans aux*/
{359,308,257,276,339,308,419,359}/*samp*/
,{394,394,394,454,454}}, /* imidazole */
{{682,737,792,792,737,682,792,792,852,852},
{394,394,394,454,454},
{387,409,387,439,468},
{20*0},{20*0}},
{{100,155,210,210,155,101,155,155,210,210,156,101,101,101,65,210,264,264,155,216,227,264,210,100,101,294},
{350,350,350,334,334,281,247,266,266,319,406,406,406,452,452,452,435,435,408,408,441,441,476,439,439,406},
{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
/*amino acids*/
{{193,20*0},{223,191,221,191,223,193,193,17*0},{223,191,221,221,18*0},{223,191,221,221,18*0},{200,232,20*0}},
{{223,191,221,189,189,20*0},{223,191,221,189,189,20*0},{223,191,221,185,222,282,282,20*0},{223,191,191,221,20*0},{223,191,221,221,20*0}},
{{341,311,345,314,347,20*0},{283,247,274,239,20*0},{223,191,221,191,223,286,318,286,20*0},{333,344,295,250,20*0},{193,225,20*0}},
{{221,253,253,20*0},{324,264,231,271,328,147,188,250,231,167,264,234,20*0},{223,191,221,191,223,286,318,286,286,20*0},{223,191,191,20*0},{221,221,276,276,331,386,440,440,20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
/*symbols*/
{{20*0},{79,71,79,17*0},{79,71,18*0},{273,335,18*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}}
};
static int template_y[25][5][30]= {
{{236,199,236,296,296,253,14*0},
{71,39,71,135,167,135,14*0},
{71,39,71,135,167,135,103,13*0},
{39,7,39,103,135,103,39,8,40,104,136,9*0},
{248,197,216,279,298,216,279,316,179,197,248,9*0}},
{{309,264,264,296,341,341,296,309,264,232,245,200,8*0},
{300,255,255,287,332,332,14*0},
{203,139,107,139,203,235,139,107,139,203,235,107,43,11,43,107,43,24,75,126},
{171,171,171,216,216,276,307},
{111,66,66,111,175,220,220,175,12*0}},
{{198,235,134,102,134,198,230,198,134,102,134,198,230,198,134,5*0},
{409,409,351,357,418,409,354,354,410,465,465},
{106,106,169,206,69,87,138,169,106,69,206,188,137,7*0},
{171,107,88,139,190,139,88,107,170,189,139,9*0},
{151,100,151,202,119,183,215,183,119,87,87,151,8*0}},
{{206,174,206,270,302,270,206,187,238,289,10*0},
{27,26,81,137,137,82,81,81,26,26,81,136,136,7*0},
{179,147,179,179,243,211,147,211,12*0},
{92,124,187,219,188,124,219,379,411,379,315,315,283,379,125,93,219,283,411,315,315,219,124,199,219,93,283,411,187,315},
{229,229,173,214,188,229}},
{{274,214,214,274,311,214,274,293,246,184,214,163,163,116,274,163,189,256,311,375,392,359,375,389,352},
{142,179,239,239,179,166,213,273,286,179,285,271,211,165,239}
,{20*0},{20*0},{20*0}},
/*sugars*/
{{300,255,210,210,255,255,14*0},
{369,321,291,321,257,321,369,369,321,321,10*0},
{240,290,240,240,210,240,176,240,290,290,9*0},
{105,124,124,124,73,92,73,73,124,105,124},
{152,152,171,203,184,152,203,184,203,171,152}},
{{152,152,171,203,184,152,203,184,203,152,171},
{103,103,122,154,135,103,154,103,122,154,135},
{91,110,110,110,59,78,59,110,91,110,54},
{156,156,175,207,188,156,188,207,156,207},
{185,153,204,204,153,172,153,185,204,148,160,141,160,153,141,157}},
{{124,124,143,175,156,124,175,156,175,124,143,199,249,199,199,165,199,157,249,249
,199,242,199},
{150,150,169,201,182,150,201,182,201,150,169,232,232,251,283,264,232,283,264,
283,232,251},
{232,232,251,283,264,232,283,264,283,232,251,149,149,168,200,181,149,200,
181,200,168,149},
{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
/*heterocycles*/
{{192,256,288,256,192,160,160,256,288,256,192,288,8*0},
{192,256,288,256,192,160,160,256,288,256,192,288,256,7*0},
{177,177,113,81,113,177,209,81,177,113,10*0},
{177,177,113,81,113,177,209,177,81,11*0},
{177,177,113,81,113,177,209,81,177,11*0}},
{{315,315,347,347,347,328,379,430,430,485,540,540,591,642,623,623,655,623,559,
623,642,591,540,485,411,430,379,328},
{206,206,142,110,142,206,238,110,206,142,123,174,225,142,123},
{173,210,270,270,210,173,270,302,210},
{189,226,189,130,129,226,208,189},
{225,225,288,307,207}}, /*imidazole*/
{{247,215,247,311,343,311,247,311,228,330},
{225,225,288,307,207},
{273,212,273,308,212},
{20*0},{20*0}},
{{117,85,117,181,213,183,213,277,309,373,403,371,307,307,244,309,277,213,277,264,210,277,309,117,371,186},
{411,411,411,388,388,406,447,473,473,453,399,399,399,395,395,395,343,343,454,454,503,503,489,290,290,319},
{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
/*amino acids*/
{{144,20*0},{421,367,313,259,205,151,151,20*0},{291,237,183,183,20*0},{291,237,183,183,20*0},{200,146,20*0}},
{{291,237,183,128,128,20*0},{291,237,183,128,128,20*0},{291,237,183,133,82,101,163,20*0},{291,237,237,183,20*0},{291,237,183,183,20*0}},
{{345,290,235,181,128,20*0},{316,264,207,155,20*0},{291,237,183,129,75,75,129,184,20*0},{288,246,219,261,20*0},{144,90,20*0}},
{{290,236,236,20*0},{251,265,212,163,187,138,91,103,212,198,265,319,20*0},{291,237,183,129,75,75,129,184,75,20*0},{291,237,237,20*0},{290,290,322,322,290,322,290,290,20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
/*symbols*/
{{20*0},{55,55,48,17*0},{55,55,18*0},{193,187,18*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}}
};
static int template_tx[25][5][30]= {
{{236,287,268,205,185,236,14*0},
{107,162,162,107,52,52,14*0},
{107,162,162,107,52,52,107,13*0},
{67,122,122,67,12,12,178,233,233,178,122,9*0},
{225,285,285,225,188,336,336,402,400,425,402,9*0}},
{{323,319,298,234,234,259,234,255,353,289,289,353,8*0},
{298,294,273,209,209,234,14*0},
{17,72,127,127,72,17,182,237,237,182,127,182,237,292,292,237,352,389,352,292},
{357,402,249,268,383,327,383},
{92,155,200,200,155,92,47,47,12*0}},
{{279,330,386,441,441,386,331,331,172,227,227,172,117,117,331,5*0},
{523,544,585,599,544,465,400,370,402,466,497},
{234,285,285,351,349,374,351,182,182,116,118,93,116,7*0},
{110,170,207,170,110,308,368,368,308,271,271,9*0},
{116,176,116,176,176,231,286,286,231,176,214,231,8*0}},
{{249,304,304,249,194,194,364,401,364,304,10*0},
{122,153,121,58,26,58,217,249,313,345,313,249,217,7*0},
{182,237,127,237,182,237,221,221,12*0},
{273,273,218,163,162,218,328,328,273,273,328,383,273,218,383,383,383,163,163,163,328,273,328,360,383,383,163,163,411,406},
{235,204,265,296,326,326}},
{{229,292,311,260,209,329,371,401,384,329,192,292,226,292,149,129,112,149,260,202,152,149,319,364,371},
{323,303,240,221,273,426,406,344,303,384,136,117,159,221,197},
{20*0},{20*0},{20*0}},
/*sugars*/
{{298,296,232,200,234,294,14*0},
{241,206,136,136,72,276,241,171,241,171,10*0},
{235,305,270,305,200,200,136,340,305,235,11*0},
{148,185,59,88,125,59,186,219,190,73,28},
{167,190,250,227,287,287,286,236,117,167,132}},
{{167,190,250,227,287,287,286,236,117,97,167},
{439,462,522,499,559,559,389,369,411,597,499},
{361,398,272,301,338,272,399,403,286,241,217},
{222,245,305,282,342,342,291,172,152,397},
{339,339,250,279,316,250,407,265,180,214,181,146,231,385,182,119}},
{{276,299,359,336,396,396,396,345,226,206,276,487,557,527,557,454,456,431,556,486
,614,664,396},
{273,296,356,333,393,393,392,342,223,203,273,479,502,562,539,599,599,650,548,
429,392,479},
{479,502,562,539,599,599,650,548,429,392,479,272,295,355,332,392,392,392,341,
222,272,237},
{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
/*heterocycles*/
{{308,253,198,198,253,308,253,363,418,418,308,363,8*0},
{308,253,198,198,253,308,253,363,418,418,308,363,143,7*0},
{271,216,271,326,326,271,271,271,161,381,10*0},
{271,216,271,326,326,271,271,161,271,11*0},
{271,216,271,326,326,271,271,271,161,11*0}},
{{512,402,402,512,572,609,572,512,604,572,512,609,572,512,512,457,402,402,342,
342,305,342,310,342,342,305,342,402},
{249,194,249,304,304,249,249,249,139,364,401,364,304,139,383},
{259,239,177,157,209,209,294,275,287},
{308,257,276,339,359,308,474,419},
{394,454,454,491,491}}, /* imidazole */
{{737,792,792,737,682,682,852,852,889,889},
{394,454,454,491,491},
{409,468,439,489,489},
{20*0},{20*0}},
{{155,210,210,155,101,100,155,210,210,156,101,101,155,65,101,264,264,210,216,227,294,294,264,46,46,349},
{334,319,406,281,376,247,266,319,234,350,452,408,406,435,482,495,376,439,441,350,476,430,482,386,475,386},
{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
/*amino acids*/
{{225,20*0},{191,221,191,223,193,130,223,20*0},{191,221,189,285,20*0},{191,221,189,285,20*0},{232,200,20*0}},
{{191,221,189,219,125,20*0},{191,221,189,219,125,20*0},{191,221,185,222,282,282,221,20*0},{191,221,127,221,20*0},{191,221,189,285,20*0}},
{{311,345,314,347,318,20*0},{247,274,239,266,20*0},{191,221,191,223,286,318,286,221,20*0},{344,295,250,273,20*0},{225,289,20*0}},
{{253,317,221,20*0},{264,231,271,328,324,188,250,271,167,147,234,266,20*0},{191,221,191,223,286,318,286,221,316,20*0},{191,221,127,20*0},{166,276,276,331,386,440,440,494,20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
/*symbols*/
{{20*0},{87,87,79,17*0},{87,87,18*0},{401,335,18*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}}
};
static int template_ty[25][5][30]= {
{{199,236,296,296,236,223,14*0},
{39,71,135,167,135,71,14*0},
{39,71,135,167,135,71,64,13*0},
{7,39,103,135,103,39,8,40,104,136,103,9*0},
{197,216,279,298,248,179,316,298,197,248,298,9*0}},
{{309,309,296,296,296,309,232,245,200,200,200,200,8*0},
{300,300,287,287,287,300,14*0},
{139,107,139,203,235,203,107,139,203,235,203,43,11,43,107,139,24,75,126,107},
{171,216,216,276,276,307,276},
{66,66,111,175,220,220,175,112,12*0}},
{{235,198,102,134,198,230,198,134,102,134,198,230,198,134,134,5*0},
{351,450,357,418,450,354,354,410,465,465,409},
{169,69,206,188,87,138,188,206,69,87,188,137,87,7*0},
{107,88,139,190,171,88,107,170,189,139,139,9*0},
{100,119,202,183,183,215,183,119,87,119,151,215,8*0}},
{{174,206,270,302,270,206,187,238,289,270,10*0},
{26,81,137,137,82,27,81,26,26,81,136,136,81,7*0},
{147,179,243,243,211,243,95,95,12*0},
{124,187,219,188,124,92,283,411,379,315,283,379,315,411,187,125,187,315,379,379,283,187,93,197,187,125,315,379,209,299},
{214,173,188,229,173,173}},
{{214,214,274,311,274,163,293,246,184,163,163,116,116,116,293,189,256,293,375,392,359,293,389,352,293},
{179,239,239,179,142,213,273,286,239,166,271,211,165,179,285},
{20*0},{20*0},{20*0}},
/*sugars*/
{{300,210,210,255,300,300,14*0},
{369,291,321,257,257,257,431,431,369,369,10*0},
{290,290,210,290,240,176,176,176,350,350,9*0},
{124,73,68,105,92,68,35,90,115,140,160},
{203,171,152,184,203,203,245,225,194,134,114}},
{{203,171,152,184,203,203,245,225,194,169,134},
{154,122,103,135,154,154,145,120,87,131,77},
{110,59,54,91,78,54,21,101,126,146,86},
{207,175,156,188,207,207,229,198,173,175},
{204,204,148,185,172,148,179,237,185,160,141,157,131,114,111,140}},
{{175,143,124,156,175,175,241,197,166,141,106,249,249,165,249,199,157,122,206,304
,242,270,236},
{201,169,150,182,201,201,243,223,192,167,132,283,251,232,264,283,283,264,305,
274,244,214},
{283,251,232,264,283,283,264,305,274,244,214,200,168,149,181,200,200,244,
222,191,131,111},
{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
/*heterocycles*/
{{256,288,256,192,160,192,96,288,256,192,192,352,8*0},
{256,288,256,192,160,192,96,288,256,192,192,352,288,7*0},
{209,113,81,113,177,209,273,17,209,81,10*0},
{209,113,81,113,177,209,273,209,17,11*0},
{209,113,81,113,177,209,273,17,209,11*0}},
{{347,347,411,411,328,379,430,411,485,540,559,591,642,623,559,655,623,559,
540,642,591,540,485,430,430,379,328,347},
{238,142,110,142,206,238,302,46,238,123,174,225,206,110,63},
{210,270,270,210,173,109,302,362,192},
{226,189,130,129,189,289,176,208}
,{288,207,307,256,256}},
{{215,247,311,343,311,247,228,330,279,279},
{288,207,307,256,256},
{212,212,308,270,270},
{20*0},{20*0}},
{{85,117,181,213,183,117,277,309,373,403,371,307,277,244,183,277,213,181,264,210,186,186,341,87,403,154},
{388,453,399,406,351,447,473,453,515,475,395,454,319,343,429,387,351,290,503,475,489,556,429,295,244,295},
{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
/*amino acids*/
{{90,20*0},{367,313,259,205,151,151,97,20*0},{237,183,128,183,20*0},{237,183,128,183,20*0},{146,91,20*0}},
{{237,183,128,74,128,20*0},{237,183,128,74,128,20*0},{237,183,133,82,101,163,183,20*0},{237,183,237,120,20*0},{237,183,128,183,20*0}},
{{290,235,181,128,72,20*0},{264,207,155,97,20*0},{237,183,129,75,75,129,184,183,20*0},{246,219,261,304,20*0},{90,90,20*0}},
{{236,236,182,20*0},{265,212,163,187,251,91,103,163,198,138,319,374,20*0},{237,183,129,75,75,129,184,183,21,20*0},{237,183,237,20*0},{322,322,385,290,322,290,226,322,20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
/*symbols*/
{{20*0},{55,55,63,17*0},{55,55,18*0},{193,193,18*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}}
};
/*bond type codes */
static int template_b[25][5][30]= {
{
{0,0,0,0,0,11,14*0},
{2,0,2,0,2,0,14*0},
{0,0,0,0,0,0,11,13*0},
{2,0,2,0,2,0,0,2,0,2,0,9*0},
{2,0,0,2,0,2,0,1,0,2,0,9*0}},
{{10,5,0,0,0,5,0,0,0,0,0,0,8*0},
{10,5,0,0,0,5,14*0},
{20*0},
{2,0,0,1,2,0,0},
{2,0,2,0,2,0,2,0,12*0}},
{{0,0,2,0,2,0,2,0,2,0,2,0,2,0,0,5*0},
{6,5,18*0},
{0,2,0,1,0,2,0,2,0,1,0,2,0,7*0},
{0,2,0,0,2,0,2,0,2,0,4,9*0},
{2,0,0,0,0,0,0,1,0,0,0,0,8*0}},
{{2,0,2,0,2,0,0,2,0,0,10*0},
{2,0,2,0,2,0,0,0,2,0,2,0,2,7*0},
{0,0,0,0,0,0,0,13,12*0},
{0,2,0,2,0,2,0,2,0,2,0,0,0,0,10,5,5,5,5,10,1,0,0,5,1,2,1,2,0,0},
{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},
{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0},
{20*0},{20*0},{20*0}},
/*sugars*/
{{10,0,0,0,5,5,14*0},
{10,0,0,0,0,0,0,13,5,5,10*0},
{20*0},
{20*0},
{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0},
{0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0},
{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
/*heterocycles*/
{{2,0,2,0,2,0,0,0,0,1,0,0,8*0},
{2,0,2,0,0,0,4,0,0,1,0,0,0,7*0},
{0,0,0,0,2,0,0,4,4,0,10*0},
{0,0,2,0,2,0,0,4,0,11*0},
{0,0,0,0,2,0,0,4,4,11*0}},
{{2,0,0,0,0,2,0,2,0,2,0,0,2,0,0,2,0,1,0,0,2,0,2,0,0,2,0,2},
{0,0,0,0,2,0,0,4,4,0,0,2,0,0,0,5*0},
{0,0,0,0,0,4,5,0,0},
{0,0,0,0,0,0,0,5}
,{1,0,0,0,2}},
{{2,0,2,0,2,0,0,0,2,0},
{1,0,0,0,2},
{2,0,0,0,2},
{20*0},{20*0}},
{{0,2,0,2,0,2,0,0,0,2,0,0,0,6,0,0,0,0,5,10,10,5,5,0,6,0},
{0,1,0,1,0,0,1,0,0,0,0,0,5,0,0,5,0,5,0,6,0,6,1,10,0,10},
{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
/*amino acids*/
{{20*0},{0,0,0,0,0,4,0,20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{0,0,0,2,0,2,0,2,20*0},{20*0},{20*0}},
{{20*0},{20*0},{0,0,0,2,0,2,0,2,0,20*0},{20*0},{0,0,4,0,0,0,4,0,20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
/*symbols*/
{{20*0},{11,0,0,17*0},{11,0,18*0},{9,11,18*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}},
{{20*0},{20*0},{20*0},{20*0},{20*0}}
};
static int template_lx[25][5][15]={ /*label X*/
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
/*sugars*/
{{296,9*0},{206,9*0},{136,235,305,340,270,5*0},
{125,186,190,74,28,219,4*0},{250,286,236,117,167,132}},
{{250,286,236,97,117,167},{522,369,389,411,597,499},
{338,399,403,287,241},
{305,396,291,152,172},
{407,180,316,385,119,182,231,265}},
{{359,345,206,226,276,431,527,664,556,486,396},
{356,342,203,223,273,562,650,548,429,479,392},
{562,650,548,429,479,392,355,341,222,272,237},
{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
/*heterocycles*/
{{253,363,418,198,253,5*0},
{253,363,418,253,198,143,4*0},
{271,161,216,271,381,5*0},
{161,271,216,271,6*0},
{271,161,216,271,6*0}},
{{402,512,512,402,6*0},
{249,139,249,364,364,194,139,249,383,0},
{157,259,209,275},
{308,474,308}
,{454,454}},
{{852,852},
{454,491},
{468,409},
{10*0},{10*0}},
{{46,46,65,294,264,349},
{350,439,495,475,234,430},
{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{223,130,223,10*0},{189,285,10*0},{189,285,10*0},{200,10*0}},
{{125,219,10*0},{125,219,10*0},{185,282,10*0},{10*0},{10*0}},
{{318,10*0},{239,10*0},{10*0},{10*0},{289,10*0}},
{{317,10*0},{328,10*0},{316,10*0},{10*0},{166,276,331,440,10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}}
};
static int template_ly[25][5][15]={ /*label Y*/
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
/*sugars*/
{{210,9*0},{291,9*0},{176,350,350,176,210,5*0},{92,35,115,159,160,90,4*0},{152,245,225,194,134,114}},
{{152,245,225,169,194,134},{103,120,145,87,131,77},
{78,21,101,145,146},
{156,180,229,173,198},
{179,185,172,114,140,111,131,237}},
{{124,197,141,166,106,122,165,270,206,304,241},
{150,223,167,192,132,232,264,305,274,214,244},
{232,264,305,274,214,244,149,222,191,131,111},
{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
/*heterocycles*/
{{288,288,192,192,96,5*0},
{288,288,192,96,192,288,4*0},
{17,209,113,209,81,5*0},
{209,209,113,17,6*0},
{17,209,113,209,6*0}},
{{411,411,559,559,6*0},
{46,238,238,123,225,142,110,302,63,0},
{210,210,109,362},
{226,176,289}
,{207,307}},
{{228,330},
{307,256},
{212,212},
{10*0},{10*0}},
{{87,403,244,186,341,154},
{475,290,387,244,515,556},
{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{205,151,97,10*0},{128,183,10*0},{128,183,10*0},{91,10*0}},
{{128,74,10*0},{128,74,10*0},{133,163,10*0},{10*0},{10*0}},
{{72,10*0},{155,10*0},{10*0},{10*0},{90,10*0}},
{{236,10*0},{187,10*0},{21,10*0},{10*0},{322,385,290,226,10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}}
};
static int template_lo[25][5][15]={ /*label orientation*/
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
/*sugars*/
{{-1,9*0},{-1,9*0},{-2,0,0,0,-1,5*0},
{-1,9*0},{-1,0,0,-2,6*0}},
{{-1,0,0,-2,-2,0,4*0},{-1,-2,-2,0,0,0,4*0},
{-1,0,0,0,0},
{-1,0,0,-2,-2},
{0,-2,-1,0,-2,-2,-2,0}},
{{-1,0,-2,-2,0,-2,-1,0,-2,-2,0},
{-1,0,-2,-2,0,-1,0,0,-2,0,0},
{-1,0,0,-2,0,0,-1,0,-2,0,0},
{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
/*heterocycles*/
{{-1,-1,-1,-1,0,5*0},
{-1,-1,-1,-1,-2,-2,4*0},
{-1,-2,-2,-1,0,5*0},
{-2,-1,-2,0,6*0},
{-1,-2,-2,-1,6*0}},
{{-1,-1,-1,-1,6*0},
{-1,-2,-1,-1,-1,-1,-2,0,0,0},
{-1,-1,-1,-1},
{-1,0,0},{0,0}},
{{0,0},
{0,-1},
{0,-1},
{10*0},{10*0}},
{{-2,-2,-1,-1,-1,0},
{-1,-1,-1,0,-2,0},
{10*0},{10*0},{10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}},
{{10*0},{-1,-2,0,10*0},{-1,-1,10*0},{-1,-1,10*0},{-2,10*0}},
{{-1,-1,10*0},{-1,-1,10*0},{-1,-1,10*0},{10*0},{10*0}},
{{0,10*0},{-1,10*0},{10*0},{10*0},{0,10*0}},
{{-1,10*0},{-1,10*0},{0,10*0},{10*0},{-1,-1,-1,-1,10*0}},
{{10*0},{10*0},{10*0},{10*0},{10*0}}
};
static char *template_lt[25][5][15]={ /*label text*/
{{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""}},
{{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""}},
{{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""}},
{{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""}},
{{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""}},
/*sugars*/
{{"O","","","","","","","","",""},
{"O","","","","","","","","",""},
{"HO","OH","OH","OH","O","","","","",""},
{"O","OH","OH","OH","OH","CH_2OH","","","",""},
{"O","OH","OH","HO","CH_2OH","OH","","","",""}},
{{"O","OH","OH","HO","HO","CH_2OH","","","",""},
{"O","HO","HO","CH_2OH","OH","OH","","","",""},
{"O","OH","OH","OH","OH","","","","",""},
{"O","OH","OH","HO","HO","","","","",""},
{"OH","H_2N","O","COOH","HO","HO","HO","OH","",""}},
{{"O","OH","HO","HO","CH_2OH","HO","O","OH","HO","HO","O"},
{"O","OH","HO","HO","CH_2OH","O","OH","OH","HO","CH_2OH","O"},
{"O","OH","OH","HO","CH_2OH","O","O","OH","HO","CH_2OH","OH"},
{"","","","","","","","","",""},
{"","","","","","","","","",""}},
{{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""}},
{{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""}},
/*heterocycles*/
{{"N","N","N","N","NH_2","","","","",""},
{"N","N","N","O","HN","H_2N","","","",""},
{"O","O","HN","N","CH_3","","","","",""},
{"O","N","N","NH_2","","","","","",""},
{"O","O","HN","N","","","","","",""}},
{{"N","N","N","N","","","","","",""},
{"O","O","N","N","N","N","H_3C","CH_3","CH_3",""},
{"O","N","O","Ph","","","","","",""},
{"N","OMe","NH_2","","","","","","",""},
{"N","N","","","","","","","",""}},
{{"N","N","","","","","","","",""},
{"N","N","","","","","","","",""},
{"N","N","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""}},
{{"HO","HO","O","N","H","CH_3"},
{"O","N","H","CH_3","HO","OH"},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""}},
{{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""}},
/* AA*/
{{"","","","","","","","","",""},
{"N","HN","NH_2","","","","","","",""},
{"O","N","","","","","","","",""},
{"O","O","","","","","","","",""},
{"S","","","","","","","","",""}},
{{"O","N","","","","","","","",""},
{"O","O","","","","","","","",""},
{"N","N","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""}},
{{"NH_2","","","","","","","","",""},
{"S","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"OH","","","","","","","","",""}},
{{"OH","","","","","","","","",""},
{"N","","","","","","","","",""},
{"OH","","","","","","","","",""},
{"","","","","","","","","",""},
{"N","O","N","O","","","","","",""}},
{{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""},
{"","","","","","","","","",""}}
};
static int template_crv[25][5][2][9]={
{{{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}},
{{0,0,0,0,0,0,0,0,0},{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},{0,0,0,0,0,0,0,0,0}}
},
{{{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}},
{{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}},
{{0,0,0,0,0,0,0,0,0},{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},{0,0,0,0,0,0,0,0,0}},
{{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}},
{{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}},
{{0,0,0,0,0,0,0,0,0},{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},{0,0,0,0,0,0,0,0,0}},
{{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}},
{{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}},
{{0,0,0,0,0,0,0,0,0},{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},{0,0,0,0,0,0,0,0,0}},
{{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}},
{{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}}
},
{{{0,0,0,0,0,0,0,0,0},{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},{0,0,0,0,0,0,0,0,0}},
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