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Commit ee595f3e authored by FAGES Timothee's avatar FAGES Timothee
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Exemple/Results Directory/tmp_species_traduction.tmp 0 → 100644
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! TEMPORARY TRADUCTION FILE
! Choose an isomer for every line commented by a "!CHECK" and rename the file into tmp_speces_traduction.inp
! Made with 10000 permutations allowed.
! [X, Y, Z] :
! X = error between species to trad and the traduction
! Y = error of the best fit for all isomers
! Z = error of the second best fit for all isomers
!
! ar1
![ar]
!
ar = ar
!
! he1
![he]
!
he = he
!
! h1
![h]
!
h = h
!
! h2
![h2]
!
h2 = h2
!
! o1
![o]
!
o = o
!
! o1 h1
![oh]
!
oh = oh !diff<0.1
oh* = None !diff<0.1
!
! o1 h2
![h2o]
!
h2o = h2o
!
! o2
![o2]
!
o2 = o2
!
! o2 h1
![ho2]
!
ho2 = ho2
!
! o2 h2
![h2o2]
!
h2o2 = h2o2
!
! c1
![c]
!
c = c
!
! c1 h1
![ch]
!
ch = ch !diff<0.1
ch* = None !diff<0.1
!
! c1 h2
![ch2, ch2(s)]
!
ch2 = ch2 !diff<0.1
ch2(s) = ch2(s) !diff<0.1
!
! c1 h3
![ch3]
!
ch3 = ch3
!
! c1 h4
![ch4]
!
ch4 = ch4
!
! c1 o1
![co]
!
co = co
!
! c1 o1 h1
![hco]
!
hco = hco
!
! c1 o1 h2
![ch2o]
!
ch2o = ch2o !diff<0.1
hcoh = None !diff<0.1
!
! c1 o1 h3
![ch2oh, ch3o]
!
ch2oh = ch2oh !diff<0.1
ch3o = ch3o !diff<0.1
!
! c1 o1 h4
![ch3oh]
!
ch3oh = ch3oh
!
! c1 o2
![co2]
!
co2 = co2
!
! c1 o2 h1
![ocho]
!
hoco = None !diff<0.1
ocho = ocho !diff<0.1
!
! c1 o2 h2
![hocho]
!
hocho = hocho
!
! c1 o2 h3
![hoch2o, ch3o2, ch2o2h]
!
hoch2o = hoch2o !WATCHOUT [0.0, 0.010532301902552325, 1.2177924498699544]
ch3o2 = ch3o2 !diff<0.1
ch2o2h = ch2o2h !WATCHOUT [0.0, 0.010532301902552325, 1.2177924498699544]
!
! c1 o2 h4
![ch3o2h]
!
ch3o2h = ch3o2h
!
! c1 o3 h1
![o2cho]
!
o2cho = o2cho
!
! c1 o3 h2
![ho2cho]
!
ho2cho = ho2cho
!
! c1 o3 h3
![hoch2o2, och2o2h]
!
hoch2o2 = hoch2o2
och2o2h = och2o2h
!
! c1 o3 h4
![hoch2o2h]
!
hoch2o2h = hoch2o2h
!
! c2 h1
![c2h]
!
c2h = c2h
!
! c2 h2
![c2h2]
!
c2h2 = c2h2 !diff<0.1
h2cc = None !diff<0.1
!
! c2 h3
![c2h3]
!
c2h3 = c2h3
!
! c2 h4
![c2h4]
!
c2h4 = c2h4
!
! c2 h5
![c2h5]
!
c2h5 = c2h5
!
! c2 h6
![c2h6]
!
c2h6 = c2h6
!
! c2 o1 h1
![hcco]
!
hcco = hcco
!
! c2 o1 h2
![ch2co, hccoh]
!
ch2co = ch2co !diff<0.1
hccoh = hccoh !diff<0.1
!
! c2 o1 h3
![ch3co, ch2cho, c2h3o1-2]
!
ch3co = ch3co !Should be ok 1.7
ch2cho = ch2cho !Should be ok 1.2
c2h3o1-2 = None !Should be ok but look : [None, None, 'c2h3o1-2'] [0, 0.09223416875105224, 0.3901750941727525] 0.0
c2h2oh = c2h3o1-2 !Should be ok but look : ['c2h3o1-2', 'c2h3o1-2', None] [0.07819022873142384, 0.09223416875105224, 0.3901750941727525] 1.6
!
! c2 o1 h4
![ch3cho, c2h4o1-2]
!
ch3cho = ch3cho !diff<0.1
c2h4o1-2 = c2h4o1-2 !diff<0.1
c2h3oh = None !diff<0.1
!
! c2 o1 h5
![pc2h4oh, sc2h4oh, c2h5o, ch3och2]
!
pc2h4oh = pc2h4oh !Should be ok 3.1
sc2h4oh = sc2h4oh !Should be ok 1.9
c2h5o = c2h5o !Should be ok but look : ['c2h5o', 'c2h5o', 'ch3och2'] [0.00549890498098247, 0.03225498142089465, 0.12406074848609903] 1.5
ch3och2 = ch3och2 !Should be ok but look : ['ch3och2', 'ch3och2', 'c2h5o'] [0.021218394132152412, 0.03225498142089465, 0.12406074848609903] 1.8
!
! c2 o1 h6
![c2h5oh, ch3och3]
!
c2h5oh = c2h5oh !diff<0.1
ch3och3 = ch3och3 !diff<0.1
!
! c2 o2 h2
![hcohco]
!
chocho = hcohco
!
! c2 o2 h3
![ch3co2, ch3oco, ch2ocho]
!
ch3co2 = ch3co2 !WATCHOUT [0.0, 0.0005910385448951966, 0.009803353703555907]
ch3oco = ch3oco !diff<0.1
ch2ocho = ch2ocho !WATCHOUT [0.0, 0.0005910385448951966, 0.009803353703555907]
!
! c2 o2 h4
![ch3ocho, c2h3ooh]
!
ch3ocho = ch3ocho !diff<0.1
c2h3ooh = c2h3ooh !WATCHOUT [0.0, 0.0019028312106926708, 46.858589475534174]
!
! c2 o2 h5
![c2h5o2, c2h4o2h, ch3och2o]
!
c2h5o2 = c2h5o2 !diff<0.1
c2h4o2h = c2h4o2h !WATCHOUT [0.0, 0.08961566568074636, 1.1671897633435342]
ch3och2o = ch3och2o !WATCHOUT [0.0, 0.08961566568074636, 1.1671897633435342]
!
! c2 o2 h6
![c2h5o2h]
!
c2h5o2h = c2h5o2h
!
! c2 o3 h3
![ch3co3, och2ocho, hoch2oco]
!
ch3co3 = ch3co3 !WATCHOUT [0.0, 0.019132769133293516, 0.11122130880537942]
och2ocho = och2ocho !Should be ok but look : ['och2ocho', 'och2ocho', 'hoch2oco'] [0.019132769133293516, 0.019132769133293516, 0.11122130880537942] 2.3
hoch2oco = hoch2oco !WATCHOUT [0.0, 0.019132769133293516, 0.11122130880537942]
o2ch2cho = None !Should be ok 0.0
ho2ch2co = None !Should be ok 0.0
!
! c2 o3 h4
![ch3co3h]
!
ch3co3h = ch3co3h
!
! c2 o3 h5
![o2c2h4oh, ch3och2o2, ch2och2o2h]
!
o2c2h4oh = o2c2h4oh !WATCHOUT [0.0, 0.036693643313206105, 0.3498870315466346]
ch3och2o2 = ch3och2o2 !Should be ok but look : ['ch3och2o2', 'ch3och2o2', 'o2c2h4oh'] [0.018828027883261475, 0.036693643313206105, 0.3498870315466346] 4.1
ch2och2o2h = ch2och2o2h !Should be ok 3.9
!
! c2 o3 h6
![ch3och2o2h]
!
ch3och2o2h = ch3och2o2h
!
! c2 o4 h1
![dhco2j]
!
o2cchooj = dhco2j
!
! c2 o4 h4
![ho2ch2ocho]
!
ho2ch2ocho = ho2ch2ocho
!
! c2 o5 h5
![o2ch2och2o2h]
!
o2ch2och2o2h = o2ch2och2o2h
!
! c3 h2
![c3h2]
!
c3h2 = None !Should be ok but look : [None, None, 'c3h2'] [0, 0.16362974316130688, 0.21167309250026212] 0.0
c3h2(s) = c3h2 !Should be ok but look : ['c3h2', 'c3h2', None] [0.16362974316130688, 0.16362974316130688, 0.21167309250026212] 22.4
!
! c3 h3
![c3h3]
!
c3h3 = c3h3
!
! c3 h4
![c3h4-a, c3h4-p]
!
!CHECK c3h4-a = ['c3h4-p', 'c3h4-a', 'c3h4-p'] ![0.0021966141651899376, 0.032703202064777274, 0.1154006207086556] 0.3
! c3h4-a : 33 47/49 c3h4-p : 20 47/29
!CHECK c3h4-p = ['c3h4-a', 'c3h4-p', 'c3h4-a'] ![0.11537971288815152, 0.032703202064777274, 0.1154006207086556] 6.3
! c3h4-a : 21 37/49 c3h4-p : 26 37/29
cc3h4 = None !Should be ok 0.0
!
! c3 h5
![c3h5-a, c3h5-t, c3h5-s]
!
c3h5-a = c3h5-a !Should be ok 0.7
c3h5-t = c3h5-t !Should be ok but look : ['c3h5-t', 'c3h5-t', 'c3h5-s'] [0.012943342924829085, 0.03070245725053377, 0.09579699348007566] 1.8
c3h5-s = c3h5-s !Should be ok but look : ['c3h5-s', 'c3h5-s', 'c3h5-t'] [0.0007334191218855231, 0.03070245725053377, 0.09579699348007566] 0.5
!
! c3 h6
![c3h6]
!
c3h6 = c3h6
!
! c3 h7
![nc3h7, ic3h7]
!
nc3h7 = nc3h7 !diff<0.1
ic3h7 = ic3h7 !diff<0.1
!
! c3 h8
![c3h8]
!
c3h8 = c3h8
!
! c3 o1 h3
![c2h3co, chchcho, ch2ccho, cjxccxo]
!
c2h3co = c2h3co
cj*cc*o = cjxccxo
!
! c3 o1 h4
![c2h3cho, ch3chco]
!
c2h3cho = c2h3cho
ch3chco = ch3chco
!
! c3 o1 h5
![ch3coch2, c2h5co, ch2ch2cho, ch3chcho, c3h5o, ch2cch2oh]
!
!CHECK ch3coch2 = ['ch3chcho', 'ch3chcho', 'ch3coch2'] ![0.10119398290717493, 0.10161820514548173, 0.10777491532071092] 5.6
! ch3coch2 : 14 15/33 ch3chcho : 1 15/15 ch2cch2oh : 5 15/13 c3h5o : 0 15/13 ch2ch2cho : 0 15/20 c2h5co : 9 15/47
!CHECK c2h5co = ['ch3coch2', 'ch3coch2', 'c2h5co'] ![0.009275636925386656, 0.10161820514548173, 0.10777491532071092] 1.9
! ch3coch2 : 10 31/33 ch3chcho : 1 31/15 ch2cch2oh : 5 31/13 c3h5o : 0 31/13 ch2ch2cho : 0 31/20 c2h5co : 25 31/47
ch2ch2cho = ch2ch2cho !WATCHOUT [0.0, 0.10161820514548173, 0.10777491532071092]
c3h5o = c3h5o !WATCHOUT [0.0, 0.10161820514548173, 0.10777491532071092]
ch2cch2oh = ch2cch2oh !WATCHOUT [0.0, 0.10161820514548173, 0.10777491532071092]
!
! c3 o1 h6
![ch3coch3, c2h5cho, c3h6o1-3, c3h6o1-2, ic3h5oh, c3h5oh]
!
!CHECK ch3coch3 = ['ch3coch3', 'ch3coch3', 'ch3coch3'] ![0.003017831669469848, 0.15360969622147772, 0.1753877819467763] 1.6
! c3h5oh : 5 21/8 ic3h5oh : 2 21/3 c2h5cho : 12 21/73 ch3coch3 : 21 21/62 c3h6o1-2 : 1 21/10 c3h6o1-3 : 1 21/8
!CHECK c2h5cho = ['c2h5cho', 'c2h5cho', 'ic3h5oh'] ![0.15283378039718729, 0.15360969622147772, 0.1753877819467763] 4.2
! c3h5oh : 5 38/8 ic3h5oh : 1 38/3 c2h5cho : 27 38/73 ch3coch3 : 11 38/62 c3h6o1-2 : 0 38/10 c3h6o1-3 : 0 38/8
!CHECK c3h6o1-3 = ['c3h6o1-3', 'c3h6o1-3', 'c3h6o1-3'] ![0.009334041702063882, 0.15360969622147772, 0.1753877819467763] 2.1
! c3h5oh : 0 8/8 ic3h5oh : 0 8/3 c2h5cho : 0 8/73 ch3coch3 : 1 8/62 c3h6o1-2 : 8 8/10 c3h6o1-3 : 8 8/8
!CHECK c3h6o1-2 = ['c3h6o1-2', 'c3h6o1-2', 'c3h6o1-2'] ![0.01013109847126786, 0.15360969622147772, 0.1753877819467763] 1.0
! c3h5oh : 0 10/8 ic3h5oh : 0 10/3 c2h5cho : 0 10/73 ch3coch3 : 2 10/62 c3h6o1-2 : 10 10/10 c3h6o1-3 : 9 10/8
ic3h5oh = ic3h5oh !WATCHOUT [0.0, 0.15360969622147772, 0.1753877819467763]
!CHECK c3h5oh = ['c3h5oh', 'c3h5oh', 'c3h5oh'] ![0.006237270560377284, 0.15360969622147772, 0.1753877819467763] 1.2
! c3h5oh : 7 7/8 ic3h5oh : 0 7/3 c2h5cho : 5 7/73 ch3coch3 : 5 7/62 c3h6o1-2 : 0 7/10 c3h6o1-3 : 0 7/8
!
! c3 o1 h7
![nc3h7o, ic3h7o, c3h6oh, tc3h6oh]
!
nc3h7o = nc3h7o !Should be ok but look : ['nc3h7o', 'nc3h7o', 'ic3h7o'] [0.0840163932265931, 0.0840163932265931, 0.1151865001302013] 2.9
ic3h7o = ic3h7o !WATCHOUT [0.0, 0.0840163932265931, 0.1151865001302013]
c3h6oh = c3h6oh !WATCHOUT [0.0, 0.0840163932265931, 0.1151865001302013]
tc3h6oh = tc3h6oh !WATCHOUT [0.0, 0.0840163932265931, 0.1151865001302013]
!
! c3 o2 h3
![cxocjcxo]
!
hoc*ccj*o = cxocjcxo
!
! c3 o2 h4
![cxoccxo]
!
hoc*cc*o = cxoccxo
!
! c3 o2 h6
![ac3h5ooh]
!
ac3h5ooh = ac3h5ooh
!
! c3 o2 h7
![c3h6ooh1-3, c3h6ooh1-2, c3h6ooh2-1, c3h6ooh2-2, nc3h7o2, ic3h7o2]
!
c3h6ooh1-3 = c3h6ooh1-3 !WATCHOUT [0.0, 0.2231599821541535, 0.2231599821541535]
c3h6ooh1-2 = c3h6ooh1-2 !WATCHOUT [0.0, 0.2231599821541535, 0.2231599821541535]
c3h6ooh2-1 = c3h6ooh2-1 !WATCHOUT [0.0, 0.2231599821541535, 0.2231599821541535]
c3h6ooh2-2 = c3h6ooh2-2 !WATCHOUT [0.0, 0.2231599821541535, 0.2231599821541535]
!CHECK nc3h7o2 = ['nc3h7o2', 'nc3h7o2', 'nc3h7o2'] ![0.2231599821541535, 0.2231599821541535, 0.2231599821541535] 4.8
! c3h6ooh2-1 : 3 58/6 ic3h7o2 : 43 58/44 c3h6ooh1-3 : 2 58/4 c3h6ooh1-2 : 3 58/5 nc3h7o2 : 44 58/44 c3h6ooh2-2 : 2 58/2
ic3h7o2 = ic3h7o2 !WATCHOUT [0.0, 0.2231599821541535, 0.2231599821541535]
!
! c3 o2 h8
![nc3h7o2h, ic3h7o2h]
!
nc3h7o2h = nc3h7o2h !diff<0.1
ic3h7o2h = ic3h7o2h !WATCHOUT [0.0, 0.0011674070593323993, 0.02856762464969093]
!
! c3 o3 h5
![ch3coch2o2]
!
ch3coch2o2 = ch3coch2o2
!
! c3 o3 h6
![ch3coch2o2h, c3ket12, c3ket13, c3ket21]
!
c3ket12 = c3ket12
c3ket13 = c3ket13
c3ket21 = c3ket21
!
! c3 o3 h7
![hoc3h6o2]
!
hoc3h6o2 = hoc3h6o2
!
! c3 o4 h7
![c3h6ooh1-2o2, c3h6ooh1-3o2, c3h6ooh2-1o2, c3h51-2,3ooh, c3h52-1,3ooh]
!
c3h6ooh1-2o2 = c3h6ooh1-2o2
c3h6ooh1-3o2 = c3h6ooh1-3o2
c3h6ooh2-1o2 = c3h6ooh2-1o2
c3h51-2,3ooh = c3h51-2,3ooh
c3h52-1,3ooh = c3h52-1,3ooh
!
! c4 h2
![c4h2]
!
c4h2 = c4h2
!
! c4 h3
![nc4h3]
!
c4h3-i = None !diff<0.1
c4h3-n = nc4h3 !diff<0.1
!
! c4 h4
![c4h4]
!
c4h4 = c4h4
!
! c4 h5
![c4h5, nc4h5]
!
c4h5-n = nc4h5 !diff<0.1
c4h5-i = c4h5 !WATCHOUT [0.0, 0.0043459950213613355, 0.17638573018529646]
c4h5-2 = None !diff<0.1
!
! c4 h6
![c4h6, ch2cchch3]
!
!CHECK c4h6 = ['c4h6', 'ch2cchch3', 'ch2cchch3'] ![0.00920103351222573, 1.2429604781196872, 1.5624136527166466] 0.5
! ch2cchch3 : 0 64/3 c4h6 : 20 64/47
c4h612 = None !Should be ok but look : [None, None, 'c4h6'] [0, 1.2429604781196872, 1.5624136527166466] 0.0
!CHECK c4h6-2 = ['ch2cchch3', 'c4h6', None] ![1.7769895169972536, 1.2429604781196872, 1.5624136527166466] 25.5
! ch2cchch3 : 0 7/3 c4h6 : 0 7/47
!
! c4 h7
![c4h71-1, c4h71-2, c4h71-3, c4h71-4, c4h72-2, ic4h7, ic4h7-i1]
!
c4h71-1 = c4h71-1 !Should be ok 1.0
c4h71-2 = ic4h7-i1 !Should be ok 0.8
!CHECK c4h71-3 = ['c4h71-3', 'ic4h7', 'ic4h7'] ![0.05208737005276926, 0.02851743243733546, 0.036088078017379746] 3.1
! ic4h7 : 24 54/56 c4h71-3 : 51 54/67 ic4h7-i1 : 0 54/7 c4h72-2 : 0 54/5 c4h71-2 : 4 54/9 c4h71-1 : 4 54/8 c4h71-4 : 13 54/21
c4h71-4 = c4h71-4 !Should be ok 0.6
c4h72-2 = c4h72-2 !Should be ok but look : ['c4h72-2', 'c4h72-2', 'c4h71-2'] [0.0005536791751076464, 0.02851743243733546, 0.036088078017379746] 0.6
!CHECK ic4h7 = ['ic4h7', 'c4h71-3', 'c4h71-3'] ![0.0005983044446752468, 0.02851743243733546, 0.036088078017379746] 0.5
! ic4h7 : 36 36/56 c4h71-3 : 20 36/67 ic4h7-i1 : 1 36/7 c4h72-2 : 1 36/5 c4h71-2 : 3 36/9 c4h71-1 : 2 36/8 c4h71-4 : 5 36/21
!
! c4 h8
![c4h8-1, c4h8-2, ic4h8]
!
c4h8-1 = c4h8-1 !Should be ok 0.7
!CHECK c4h8-2 = ['c4h8-2', 'ic4h8', 'c4h8-2'] ![0.0001198587085541333, 0.022956371555866485, 0.03930212536267332] 0.3
! c4h8-1 : 22 23/70 c4h8-2 : 22 23/25 ic4h8 : 15 23/93
!CHECK ic4h8 = ['ic4h8', 'c4h8-2', 'ic4h8'] ![0.03866198946125357, 0.022956371555866485, 0.03930212536267332] 1.4
! c4h8-1 : 24 38/70 c4h8-2 : 20 38/25 ic4h8 : 38 38/93
!
! c4 h9
![pc4h9, sc4h9, ic4h9, tc4h9]
!
pc4h9 = pc4h9 !WATCHOUT [0.0, 0.016830253914486077, 0.03865308078955329]
sc4h9 = sc4h9 !WATCHOUT [0.0, 0.016830253914486077, 0.03865308078955329]
ic4h9 = ic4h9 !Should be ok 2.4
tc4h9 = tc4h9 !Should be ok 0.5
!
! c4 h10
![c4h10, ic4h10]
!
c4h10 = c4h10 !WATCHOUT [0.0, 0.0021638558792270997, 0.04255034048410851]
ic4h10 = ic4h10 !diff<0.1
!
! c4 o1 h4
![cxccxcxo]
!
c4h4o = None !diff<0.1
vk = cxccxcxo !diff<0.1
!
! c4 o1 h5
![sc3h5co, ic3h5co, ac3h5co, c2h3chcho, cxcccjxo, cxocxccj]
!
sc3h5co = sc3h5co !WATCHOUT [0.0, 0.1684809535437561, 0.1684809535437561]
ic3h5co = ic3h5co !WATCHOUT [0.0, 0.1684809535437561, 0.1684809535437561]
!CHECK ch3chchco = ['ac3h5co', 'ic3h5co', 'ic3h5co'] ![0.19862250738994067, 0.1684809535437561, 0.1684809535437561] 11.4
! cxocxccj : 0 6/3 cxcccjxo : 0 6/2 ac3h5co : 1 6/5 c2h3chcho : 1 6/8 ic3h5co : 3 6/9 sc3h5co : 3 6/7
!CHECK ch2chchcho = ['cxcccjxo', 'c2h3chcho', 'c2h3chcho'] ![0.19862250738994067, 0.1684809535437561, 0.1684809535437561] 11.4
! cxocxccj : 0 8/3 cxcccjxo : 0 8/2 ac3h5co : 1 8/5 c2h3chcho : 1 8/8 ic3h5co : 3 8/9 sc3h5co : 3 8/7
!CHECK c*ccjc*o = ['c2h3chcho', 'ac3h5co', 'cxcccjxo'] ![4.337817483036069e-05, 0.1684809535437561, 0.1684809535437561] 0.1
! cxocxccj : 0 3/3 cxcccjxo : 0 3/2 ac3h5co : 1 3/5 c2h3chcho : 3 3/8 ic3h5co : 1 3/9 sc3h5co : 1 3/7
!
! c4 o1 h6
![c2h3coch3, c2h5chco, sc3h5cho, ic3h5cho, ic3h6co, ac3h5cho]
!
c2h3coch3 = c2h3coch3
c2h5chco = c2h5chco
sc3h5cho = sc3h5cho
ic3h5cho = ic3h5cho
ic3h6co = ic3h6co
!CHECK c4h6o25 = ac3h5cho !Maybe too much isomers. Be careful. Error = [0.8356177120371499] 6.9
! c2h3coch3 : 0 2/70 c2h5chco : 0 2/6 ic3h6co : 0 2/12 ac3h5cho : 0 2/13 ic3h5cho : 0 2/44 sc3h5cho : 0 2/13
c2h3choch2 = None
c4h6o23 = None
ch3chchcho = None
!
! c4 o1 h7
![c4h7o, c2h5coch2, ch2ch2coch3, ch3chcoch3, nc3h7co, c3h6cho-1, c3h6cho-2, c3h6cho-3, ic4h7o, tc3h6cho, ic3h6cho, ic3h7co, ic4h6oh, c4h7o1-4]
!
c4h7o = c4h7o
c2h5coch2 = c2h5coch2
ch2ch2coch3 = ch2ch2coch3
ch3chcoch3 = ch3chcoch3
nc3h7co = nc3h7co
c3h6cho-1 = c3h6cho-1
c3h6cho-2 = c3h6cho-2
c3h6cho-3 = c3h6cho-3
ic4h7o = ic4h7o
tc3h6cho = tc3h6cho
ic3h6cho = ic3h6cho
ic3h7co = ic3h7co
ic4h6oh = ic4h6oh
!
! c4 o1 h8
![c4h8o1-2, c4h8o1-3, c4h8o1-4, c4h8o2-3, c2h5coch3, nc3h7cho, ic4h8o, cc4h8o, ic3h7cho, ic4h7oh]
!
c4h8o1-2 = c4h8o1-2
c4h8o1-3 = c4h8o1-3
c4h8o1-4 = c4h8o1-4
c4h8o2-3 = c4h8o2-3
!CHECK c2h5coch3 = c2h5coch3 !Maybe too much isomers. Be careful. Error = [0.0027272423906097455] 0.9
! c4h8o1-2 : 1 31/10 c4h8o1-3 : 1 31/8 c4h8o2-3 : 1 31/9 ic3h7cho : 21 31/43 c2h5coch3 : 31 31/33 nc3h7cho : 25 31/34 ic4h8o : 19 31/11 cc4h8o : 1 31/7 ic4h7oh : 15 31/24 c4h8o1-4 : 1 31/7
!CHECK nc3h7cho = nc3h7cho !Maybe too much isomers. Be careful. Error = [0.04736014880893812] 2.3
! c4h8o1-2 : 1 18/10 c4h8o1-3 : 1 18/8 c4h8o2-3 : 1 18/9 ic3h7cho : 16 18/43 c2h5coch3 : 18 18/33 nc3h7cho : 18 18/34 ic4h8o : 16 18/11 cc4h8o : 1 18/7 ic4h7oh : 11 18/24 c4h8o1-4 : 1 18/7
ic4h8o = ic4h8o
cc4h8o = cc4h8o
ic3h7cho = ic3h7cho
ic4h7oh = ic4h7oh
!
! c4 o1 h9
![pc4h9o, sc4h9o, pc4h8oh, sc4h8oh, tc4h9o, ic4h9o, ic4h8oh]
!
pc4h9o = pc4h9o !WATCHOUT [0.0, 0.15546841520560883, 0.15847803487114234]
sc4h9o = sc4h9o !WATCHOUT [0.0, 0.15546841520560883, 0.15847803487114234]
pc4h8oh = pc4h8oh !WATCHOUT [0.0, 0.15546841520560883, 0.15847803487114234]
sc4h8oh = sc4h8oh !WATCHOUT [0.0, 0.15546841520560883, 0.15847803487114234]
!CHECK tc4h9o = ['tc4h9o', 'tc4h9o', 'tc4h9o'] ![0.06120233861168352, 0.15546841520560883, 0.15847803487114234] 4.7
! tc4h9o : 31 31/31 sc4h8oh : 0 31/2 sc4h9o : 27 31/31 ic4h8oh : 0 31/4 pc4h8oh : 0 31/2 ic4h9o : 29 31/37 pc4h9o : 29 31/30
!CHECK ic4h9o = ['ic4h9o', 'ic4h9o', 'ic4h9o'] ![0.14291501626842582, 0.15546841520560883, 0.15847803487114234] 4.1
! tc4h9o : 30 37/31 sc4h8oh : 0 37/2 sc4h9o : 26 37/31 ic4h8oh : 1 37/4 pc4h8oh : 0 37/2 ic4h9o : 37 37/37 pc4h9o : 29 37/30
ic4h8oh = ic4h8oh !WATCHOUT [0.0, 0.15546841520560883, 0.15847803487114234]
!
! c4 o2 h5
![cxocccjxo, cxccco2j]
!
oc4h5o = cxocccjxo !diff<0.1
!
! c4 o2 h6
![cxocccxo]
!
oc4h6o = cxocccxo
!
! c4 o2 h7
![tc3h6ocho]
!
tc3h6ocho = tc3h6ocho
!
! c4 o2 h8
![ic4h7ooh, tc3h6ohcho, c4h7ooh1-4]
!
ic4h7ooh = ic4h7ooh
tc3h6ohcho = tc3h6ohcho
!
! c4 o2 h9
![pc4h9o2, sc4h9o2, c4h8ooh1-1, c4h8ooh1-2, c4h8ooh1-3, c4h8ooh1-4, c4h8ooh2-1, c4h8ooh2-2, c4h8ooh2-3, c4h8ooh2-4, ic4h9o2, tc4h9o2, tc4h8o2h-i, ic4h8o2h-i, ic4h8o2h-t]
!
pc4h9o2 = pc4h9o2
sc4h9o2 = sc4h9o2
c4h8ooh1-1 = c4h8ooh1-1
c4h8ooh1-2 = c4h8ooh1-2
c4h8ooh1-3 = c4h8ooh1-3
c4h8ooh1-4 = c4h8ooh1-4
c4h8ooh2-1 = c4h8ooh2-1
c4h8ooh2-2 = c4h8ooh2-2
c4h8ooh2-3 = c4h8ooh2-3
c4h8ooh2-4 = c4h8ooh2-4
ic4h9o2 = ic4h9o2
!CHECK tc4h9o2 = tc4h9o2 !Maybe too much isomers. Be careful. Error = [0.06334993212810047] 3.7
! c4h8ooh2-2 : 0 47/1 c4h8ooh1-2 : 2 47/4 c4h8ooh2-3 : 2 47/4 c4h8ooh1-4 : 1 47/3 ic4h8o2h-t : 2 47/6 ic4h8o2h-i : 1 47/4 c4h8ooh2-4 : 1 47/4 c4h8ooh1-1 : 0 47/1 c4h8ooh1-3 : 1 47/4 tc4h9o2 : 47 47/47 ic4h9o2 : 45 47/48 tc4h8o2h-i : 2 47/5 pc4h9o2 : 39 47/47 c4h8ooh2-1 : 2 47/5 sc4h9o2 : 37 47/48
tc4h8o2h-i = tc4h8o2h-i
ic4h8o2h-i = ic4h8o2h-i
ic4h8o2h-t = ic4h8o2h-t
!
! c4 o2 h10
![pc4h9o2h, sc4h9o2h, ic4h9o2h, tc4h9o2h]
!
pc4h9o2h = pc4h9o2h !WATCHOUT [0.0, 0.0013600266724462697, 0.01148408817309963]
sc4h9o2h = sc4h9o2h !WATCHOUT [0.0, 0.0013600266724462697, 0.01148408817309963]
ic4h9o2h = ic4h9o2h !WATCHOUT [0.0, 0.0013600266724462697, 0.01148408817309963]
tc4h9o2h = tc4h9o2h !Should be ok 0.7
!
! c4 o3 h7
![ch3choococh3, ch2choohcoch3, tc3h6o2cho, tc3h6o2hco, ic3h5o2hcho]
!
ch3choococh3 = ch3choococh3
ch2choohcoch3 = ch2choohcoch3
tc3h6o2cho = tc3h6o2cho
tc3h6o2hco = tc3h6o2hco
ic3h5o2hcho = ic3h5o2hcho
!
! c4 o3 h8
![nc4ket12, nc4ket13, nc4ket14, nc4ket21, nc4ket23, nc4ket24, ic4ketii, ic4ketit]
!
nc4ket12 = nc4ket12
nc4ket13 = nc4ket13
nc4ket14 = nc4ket14
nc4ket21 = nc4ket21
nc4ket23 = nc4ket23
nc4ket24 = nc4ket24
ic4ketii = ic4ketii
ic4ketit = ic4ketit
!
! c4 o3 h9
![c4h8oh-1o2, c4h8oh-2o2, io2c4h8oh]
!
c4h8oh-1o2 = c4h8oh-1o2
c4h8oh-2o2 = c4h8oh-2o2
io2c4h8oh = io2c4h8oh
!
! c4 o4 h9
![c4h8ooh1-2o2, c4h8ooh1-3o2, c4h8ooh1-4o2, c4h8ooh2-1o2, c4h8ooh2-3o2, c4h8ooh2-4o2, tc4h8ooh-io2, ic4h8ooh-io2, ic4h8ooh-to2, tic4h7q2-i, iic4h7q2-i, iic4h7q2-t]
!
c4h8ooh1-2o2 = c4h8ooh1-2o2
c4h8ooh1-3o2 = c4h8ooh1-3o2
c4h8ooh1-4o2 = c4h8ooh1-4o2
c4h8ooh2-1o2 = c4h8ooh2-1o2
c4h8ooh2-3o2 = c4h8ooh2-3o2
c4h8ooh2-4o2 = c4h8ooh2-4o2
tc4h8ooh-io2 = tc4h8ooh-io2
ic4h8ooh-io2 = ic4h8ooh-io2
ic4h8ooh-to2 = ic4h8ooh-to2
tic4h7q2-i = tic4h7q2-i
iic4h7q2-i = iic4h7q2-i
iic4h7q2-t = iic4h7q2-t
!
! c5 h5
![cy13pd5j, cjcxcc#c]
!
c5h5 = cy13pd5j !diff<0.1
c#cc*ccj = cjcxcc#c !diff<0.1
!
! c5 h6
![cy13pd]
!
c5h6 = cy13pd !diff<0.1
c5h6-l = None !diff<0.1
!
! c5 h7
![ic5h7, cxccxccj, cyc5h7u1, cxccjcxc]
!
!CHECK c*ccjc*c = ['cxccjcxc', 'ic5h7', 'cxccxccj'] ![7.671176932168338e-07, 0.32787025630970595, 0.34274016710596666] 0.0
! ic5h7 : 0 5/10 cxccxccj : 3 5/10 cyc5h7u1 : 3 5/5 cxccjcxc : 3 5/2
!CHECK c5h7 = ['cyc5h7u1', 'cxccjcxc', 'cxccjcxc'] ![0.34830282629656095, 0.32787025630970595, 0.34274016710596666] 4.6
! ic5h7 : 0 7/10 cxccxccj : 1 7/10 cyc5h7u1 : 3 7/5 cxccjcxc : 1 7/2
!CHECK c*cc*ccj = ['cxccxccj', 'cxccxccj', 'cyc5h7u1'] ![1.961887211819581e-06, 0.32787025630970595, 0.34274016710596666] 0.0
! ic5h7 : 2 7/10 cxccxccj : 7 7/10 cyc5h7u1 : 3 7/5 cxccjcxc : 1 7/2
!
! c5 h8
![c5h81-3, c5h81-4, ic5h8, cyc5h8, cxccxcc]
!
c*cc*cc = cxccxcc !diff<0.1
!
! c5 o1 h3
![cpdjone]
!
c5h3o = cpdjone
!
! c5 o1 h4
![cypdone]
!
c5h4o = cypdone
!
! c5 o1 h5
![cyc5h5oj, cyc5h4oh, oxcjcxccxc, oxccxccxcj]
!
c5h5o = cyc5h5oj !diff<0.1
c5h4oh = cyc5h4oh !diff<0.1
cj*cc*cc*o = oxccxccxcj !diff<0.1
c*cc*ccj*o = oxcjcxccxc !diff<0.1
!
! c5 o1 h6
![cyc5h5oh]
!
c5h5oh = cyc5h5oh
!
! c5 o1 h7
![pc2h4coc2h3, sc2h4coc2h3, c4h7co1-4, c4h6cho1-43, c4h6cho1-44, c4h7co1-1, c4h6cho1-14, c4h6cho1-13, ic3h5coch2, ac3h4coch3, c4h7co2-1, c4h6cho2-11, ic5h7o, ic4h7co, ac3h4ch2cho, ic3h5chcho, c4h7co1-2, c4h6cho1-23, c4h6cho1-24, c4h7co2-2, c4h6cho2-21, c4h6cho2-24, ic3h6chco, ac3h5chcho]
!
!CHECK c*ccjc*coh = ['ic3h5chcho', 'ic3h5chcho', 'c4h6cho2-11'] ![0.004924733474777585, 0.004924733474777585, 0.005291681686872711] 0.7
! c4h7co1-4 : 0 2/4 c4h6cho1-43 : 0 2/7 sc2h4coc2h3 : 0 2/4 c4h6cho1-14 : 0 2/4 ic4h7co : 0 2/5 ac3h5chcho : 0 2/1 c4h6cho1-44 : 0 2/4 c4h6cho2-11 : 0 2/4 c4h6cho1-23 : 0 2/4 ac3h4coch3 : 0 2/7 c4h7co2-2 : 0 2/4 c4h6cho2-24 : 0 2/4 ic3h6chco : 0 2/1 pc2h4coc2h3 : 0 2/4 ic3h5chcho : 0 2/4 ac3h4ch2cho : 1 2/5 c4h6cho1-13 : 0 2/4 c4h7co1-2 : 0 2/4 c4h6cho1-24 : 0 2/4 c4h7co1-1 : 0 2/4 ic3h5coch2 : 0 2/7 ic5h7o : 0 2/3 c4h7co2-1 : 0 2/4 c4h6cho2-21 : 0 2/4
!
! c5 o1 h8
![c2h5coc2h3, c4h7cho1-4, c4h7cho1-1, ic3h5coch3, c4h7cho2-1, ic4h7cho, c4h7cho1-2, c4h7cho2-2, ic3h6chcho, cxccxccoh, cy3c5h8o]
!
c*cc*ccoh = cxccxccoh !diff<0.1
!
! c5 o1 h9
![tc4h8cho, c5h9o1-3, c5h9o2-4, nc4h9co, c4h8cho-1, c4h8cho-2, c4h8cho-3, c4h8cho-4, nc3h7coch2, c3h6coch3-1, c3h6coch3-2, c3h6coch3-3, c2h5coc2h4p, c2h5coc2h4s, c5h9o1-4, c5h9o1-5, ac5h9o-a2, ac5h9o-c, cc5h9o-b, nc4h9co-2, c4h8cho1-2, c4h8cho2-2, c4h8cho3-2, c4h8cho4-2, ic4h9co, ic3h6ch2cho, tc3h6ch2cho, ic3h7chcho, ic3h7coch2, ic3h6coch3, tc3h6coch3, tc4h9co]
!
tc4h8cho = tc4h8cho
!
! c5 o2 h7
![cxocccjcxo]
!
oc5h7o = cxocccjcxo
!
! c5 o3 h9
![o2c4h8cho, o2hc4h8co]
!
o2c4h8cho = o2c4h8cho
o2hc4h8co = o2hc4h8co
!
! c6 h4
![c6h4]
!
!CHECK l-c6h4 = [None, None, None] ![0, 1.3919458560059883, 1.442879004595826] 0.0
! c6h4 : 1 7/2
!CHECK c-c6h4 = ['c6h4', 'c6h4', None] ![1.3919458560059883, 1.3919458560059883, 1.442879004595826] 35.3
! c6h4 : 1 3/2
!CHECK o-c6h4 = [None, None, 'c6h4'] ![0, 1.3919458560059883, 1.442879004595826] 0.0
! c6h4 : 0 2/2
!
! c6 h5
![c6h5, fulvenyl]
!
c6h5 = c6h5
!
! c6 h6
![c6h6, fulvene, cxcc(c#c)xc]
!
c6h6 = c6h6 !diff<0.1
fulvene = fulvene !diff<0.1
!
! c6 h8
![ch3cy24pd]
!
c5h5ch3 = ch3cy24pd
!
! c6 o1 h5
![c6h4oh, c6h5oj]
!
c6h5o = c6h5oj !diff<0.1
c6h4oh = c6h4oh !diff<0.1
!
! c6 o1 h6
![c6h5oh]
!
c6h5oh = c6h5oh
!
! c6 o2 h4
![oc6h4o]
!
p-c6h4o2 = oc6h4o !diff<0.1
o-c6h4o2 = None !diff<0.1
!
! c6 o2 h5
![c6h5o2, yoc6jdo, rodc6jdo, c6jyoo]
!
!CHECK c6h5oo = ['c6h5o2', 'c6jyoo', 'c6jyoo'] ![0.16375839377112977, 2.649702531863828, 2.714214371580243] 10.2
! c6h5o2 : 2 4/4 yoc6jdo : 1 4/3 rodc6jdo : 0 4/6 c6jyoo : 0 4/2
!CHECK oc6h4oh = ['yoc6jdo', 'yoc6jdo', 'yoc6jdo'] ![0.8200580111261373, 2.649702531863828, 2.714214371580243] 25.4
! c6h5o2 : 1 4/4 yoc6jdo : 0 4/3 rodc6jdo : 1 4/6 c6jyoo : 0 4/2
!CHECK p-oc6h5oj = ['c6jyoo', 'c6h5o2', 'rodc6jdo'] ![4.458683652408145, 2.649702531863828, 2.714214371580243] 70.7
! c6h5o2 : 0 1/4 yoc6jdo : 0 1/3 rodc6jdo : 1 1/6 c6jyoo : 0 1/2
!CHECK o-oc6h5oj = ['rodc6jdo', 'rodc6jdo', 'c6h5o2'] ![0.24308929674356902, 2.649702531863828, 2.714214371580243] 18.6
! c6h5o2 : 0 2/4 yoc6jdo : 0 2/3 rodc6jdo : 2 2/6 c6jyoo : 0 2/2
!
! c7 h7
![c6h5ch2j, c6h4ch3]
!
c6h5ch2 = c6h5ch2j !diff<0.1
c6h4ch3 = c6h4ch3 !diff<0.1
!
! c7 h8
![c6h5ch3, cpdcxc]
!
c6h5ch3 = c6h5ch3 !diff<0.1
!
! c7 o1 h5
![c6h5cjo]
!
c6h5co = c6h5cjo
!
! c7 o1 h6
![c6h5cho, oc6h4ch2]
!
c6h5cho = c6h5cho !diff<0.1
!
! c7 o1 h7
![c6h5ch2oj, c6h5choh, oc6h4ch3, hoc6h4ch2]
!
c6h5ch2o = c6h5ch2oj !WATCHOUT [0.0, 0.01644719487726268, 0.02004073912854906]
!CHECK oc6h4ch3 = ['hoc6h4ch2', 'oc6h4ch3', 'hoc6h4ch2'] ![0.00857876614486959, 0.01644719487726268, 0.02004073912854906] 2.5
! c6h5ch2oj : 8 23/21 hoc6h4ch2 : 11 23/19 oc6h4ch3 : 17 23/19 c6h5choh : 5 23/9
!CHECK hoc6h4ch2 = ['oc6h4ch3', 'hoc6h4ch2', 'oc6h4ch3'] ![0.017007690230880675, 0.01644719487726268, 0.02004073912854906] 5.2
! c6h5ch2oj : 6 24/21 hoc6h4ch2 : 18 24/19 oc6h4ch3 : 12 24/19 c6h5choh : 5 24/9
!CHECK c6h5choh = ['c6h5choh', 'c6h5choh', 'c6h5choh'] ![0.006226914907127187, 0.01644719487726268, 0.02004073912854906] 1.3
! c6h5ch2oj : 4 19/21 hoc6h4ch2 : 15 19/19 oc6h4ch3 : 9 19/19 c6h5choh : 5 19/9
!
! c7 o1 h8
![c6h5ch2oh, hoc6h4ch3]
!
c6h5ch2oh = c6h5ch2oh !diff<0.1
hoc6h4ch3 = hoc6h4ch3 !diff<0.1
!
! c7 o2 h5
![hoc6h4co]
!
hoc6h4co = hoc6h4co
!
! c7 o2 h6
![hoc6h4cho]
!
hoc6h4cho = hoc6h4cho
!
! c7 o2 h7
![c6h5ch2ooj, hoc6h4ch2o, o2c6h4ch3, rodc6j(c)do]
!
c6h5ch2oo = c6h5ch2ooj !WATCHOUT [0.0, 0.008313480129297585, 0.008313480129297585]
!CHECK hoc6h4ch2o = ['hoc6h4ch2o', 'hoc6h4ch2o', 'o2c6h4ch3'] ![0.008313480129297585, 0.008313480129297585, 0.008313480129297585] 3.9
! rodc6j(c)do : 0 4/3 o2c6h4ch3 : 0 4/4 hoc6h4ch2o : 1 4/4 c6h5ch2ooj : 0 4/13
!
! c7 o2 h8
![c6h5ch2ooh]
!
bzcooh = c6h5ch2ooh
!
! c7 o3 h7
![hoc6h4ch2oo]
!
hoc6h4ch2oo = hoc6h4ch2oo
!
! c7 o3 h8
![hoc6h4ch2ooh]
!
hoc6h4ch2ooh = hoc6h4ch2ooh
!
! c8 h6
![c6h5c2h]
!
c6h5c2h = c6h5c2h
!
! c8 h7
![c6h5c2h2]
!
c6h5cch2 = None !Should be ok 0.0
c6h5chch = c6h5c2h2 !Should be ok but look : ['c6h5c2h2', 'c6h5c2h2', None] [0.14349169837704057, 0.14349169837704057, 0.20016336646891172] 18.1
c6h4c2h3 = None !Should be ok but look : [None, None, 'c6h5c2h2'] [0, 0.14349169837704057, 0.20016336646891172] 0.0
!
! c8 h8
![styr]
!
c6h5c2h3 = styr
!
! c8 h9
![c6h5c2h4p, c6h5c2h4s]
!
c6h5chch3 = c6h5c2h4s !Should be ok but look : ['c6h5c2h4s', 'c6h5c2h4s', 'c6h5c2h4p'] [0.03204077287196217, 0.037410351063252745, 0.25264572377460504] 2.8
c6h5ch2ch2 = c6h5c2h4p !Should be ok but look : ['c6h5c2h4p', 'c6h5c2h4p', 'c6h5c2h4s'] [0.019311220583980403, 0.037410351063252745, 0.25264572377460504] 1.4
!
! c8 h10
![xylene, c6h5c2h5]
!
c6h5c2h5 = c6h5c2h5 !Should be ok but look : ['c6h5c2h5', 'c6h5c2h5', 'xylene'] [0.008799349049563502, 0.008799349049563502, 0.011674049016210797] 1.4
!
! c9 h8
![ind]
!
ind = ind
!
! c9 h10
![cr3, cr4]
!
!CHECK c6h5c3h5-1 = ['cr4', 'cr4', 'cr4'] ![0.030277476674755683, 0.03029855612257331, 0.03468522559583845] 2.1
! cr4 : 1 29/2 cr3 : 0 29/4
!CHECK c6h5c3h5-2 = [None, None, 'cr3'] ![0, 0.03029855612257331, 0.03468522559583845] 0.0
! cr4 : 0 24/2 cr3 : 0 24/4
!CHECK ch3c6h4c2h3 = ['cr3', 'cr3', None] ![0.0011300041249261577, 0.03029855612257331, 0.03468522559583845] 0.5
! cr4 : 0 2/2 cr3 : 0 2/4
!
! c10 h8
![naph]
!
naph = naph
!
! c10 h9
![bicpdj, c10h9]
!
c10h9 = c10h9 !WATCHOUT [0.0, 0.3289338707478603, 2.135041955582979]
a1c2h3ac = bicpdj !Should be ok but look : ['bicpdj', 'bicpdj', 'c10h9'] [0.3289338707478603, 0.3289338707478603, 2.135041955582979] 26.3
!
! c10 h10
![bicpd, c10h10]
!
c10h10 = c10h10 !WATCHOUT [0.0, 0.2237645619421052, 1.3718200087274794]
c6h5c4h5 = bicpd !Should be ok but look : ['bicpd', 'bicpd', 'c10h10'] [0.2237645619421052, 0.2237645619421052, 1.3718200087274794] 13.7
!
! c10 h12
![dicypd, cr5]
!
!CHECK c6h5c4h7-3 = [None, None, 'cr5'] ![0, 0.8925943460261547, 0.8926301624310795] 0.0
! dicypd : 0 20/1 cr5 : 0 20/2
!CHECK c6h5c4h7-2 = ['cr5', 'cr5', None] ![0.006127173550030253, 0.8925943460261547, 0.8926301624310795] 1.1
! dicypd : 0 20/1 cr5 : 0 20/2
!CHECK c6h5c4h7-1 = ['dicypd', 'dicypd', 'dicypd'] ![0.8925733159254463, 0.8925943460261547, 0.8926301624310795] 34.5
! dicypd : 0 29/1 cr5 : 0 29/2
!
! c14 h10
![phena]
!
c14h10 = None !diff<0.1
phnthrn = phena !diff<0.1
!
! c14 h11
![phcchph]
!
c14h11 = phcchph
!
! c14 h12
![stylben]
!
c14h12 = stylben
!
! c14 h13
![c14h13]
!
c14h13 = c14h13
!
! c14 h14
![c14h14]
!
c14h14 = c14h14
!
! c14 o2 h13
![c14h13oo]
!
c14h13oo = None !Should be ok but look : [None, None, 'c14h13oo'] [0, 0.008762339225019006, 0.01335207957430194] 0.0
c14h12ooh = c14h13oo !Should be ok but look : ['c14h13oo', 'c14h13oo', None] [0.008762339225019006, 0.008762339225019006, 0.01335207957430194] 2.2
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