Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
s988
P51910
[CH2][Branch2][Ring2][=N][CH0][=CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][C][CH3][=CH0][Branch2][Ring1][Ring2][CH2][CH0][=CH0][Branch1][C][CH3][CH1][Branch1][Ring1][CH1][=CH2][CH0][=Branch1][C][=OH0][NH0][Ring1][=Branch2][H][NH0][Ring2][Ring1][#Branch1][H][CH0][=CH0][Branch1][=Bran...
C=CC1=C(Cc2[nH]c(Cc3[nH]c(CC4=C(C)C(C=C)C(=O)N4)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC(=O)C1C
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5EZ2_2_k12
1
-11.4
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753
P28720
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4Q8T_1_k12
0
-3.5
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177
Q00511
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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4PUV_1_k12
0
-1.2
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54545631
P29317
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH2][NH0][Branch1][C][H][H]
NCC=CCCC(=O)O
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6NK0_1_k12
0
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174
O58045
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5RYU_1_k12
0
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445184
O95407
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4KGQ_2_k12
0
-3.4
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32838
Q84P54
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1T8A_1_k12
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439246
Q4U3Q4
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s578
Q9H2K2
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MAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQY
1HE5_2_k12
1
-11.2
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174
Q47RJ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
DdDqVwFwLkIkRkAkQfGqLdPdWqSpCdTdMlEvDlVvLcNvFlFlSvDvCfRaIfRpNpGrEsNvGqIwHaFqLdLaNdRpDvGrKgRrRpGgDmAiLmItEtMgErSdEpQvDrVlQvKsAqLcEvKqHaRqMpYdMdGpQpRtYgViEhVmYdEtIdNdNdEvDvVvDsAvLvMvKvSvLvQvVvKvSpSdPd
DDVFLIRAQGLPWSCTMEDVLNFFSDCRIRNGENGIHFLLNRDGKRRGDALIEMESEQDVQKALEKHRMYMGQRYVEVYEINNEDVDALMKSLQVKSSP
4QU6_1_k12
0
-2.3
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176
P9WP23
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
AdEpAvLvFvKvEvIlDvVvNvGpDpGpAdVrSdYpEvEsVvKvAvFvVvSvKvKvRvAvIvKvNvEvQvLvLvQvLvIvFvKvSvIlDcAvDvGpNpGrEdIhDdQvNvEsFvAvKqFcYdGdSvIgQdGd
AEALFKEIDVNGDGAVSYEEVKAFVSKKRAIKNEQLLQLIFKSIDADGNGEIDQNEFAKFYGSIQG
2NXQ_1_k12
0
-2.1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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174
P29476
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
PdLaKqAqQePdKpAaSqHkFqIaDqGqDgYhVdEhDdNpTvGaTdPkFdEfSqIaFqPqAfTvGsEdMtIrAyKiLyHgAfAdTdPpAvInVlEvRrAlIlAvSlAqKqRvApQqKpEvWlAqApMdSaPlMlAvRlGlRqIlLlKlRqAlAlDvIvMlRvEvRvNlDvAvLlSlTlLlElTcLrDlTqGvKaPaIsQlEcTsIsVcApDaPsTnSlGlAsDlAlFsEnFvFsGsGvIcArPnSpAlLqNaGwDdYwIaPdLdGpGqDwFiAkYtTkKgRwVaPfLqGeVeCeVeGeIeGeAeWsNfYsPqQsQnIsAl...
PLKAQPKASHFIDGDYVEDNTGTPFESIFPATGEMIAKLHAATPAIVERAIASAKRAQKEWAAMSPMARGRILKRAADIMRERNDALSTLETLDTGKPIQETIVADPTSGADAFEFFGGIAPSALNGDYIPLGGDFAYTKRVPLGVCVGIGAWNYPQQIACWKAAPALVAGNAMVFKPSENTPLGALKIAEILIEAGLPKGLFNVIQGDRDTGPLLVNHPDVAKVSLTGSVPTGRKVAAAAAGHLKHVTMELGGKSPMIVFDDADIESAVGGAMLGNFYSSGQVCSNGTRVFVQKKAKARFLENLKRRTEAMILGDPLDY...
3R31_1_k12
0
-3
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6EXI_2_k12
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77921915
P50120
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4QZT_2_k12
1
-7.6
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s650
P50743
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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4DCV_1_k12
1
-8.5
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8200
Q02293
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3WC8_2_k12
0
-2.7
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445914
P16213
[CH2][C@@H1][Branch1][C][FH0][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][=C]
OC[C@H]1OC[C@@H](F)[C@@H](O)[C@@H]1O
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1GW1_2_k12
0
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5F9F_2_k12
0
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753
A8A2L0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3WON_1_k12
0
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753
Q0PA35
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3P2O_2_k12
0
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753
P9WPX7
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OCC(O)CO
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8D4W_1_k12
0
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444205
P02768
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2GD4_2_k12
0
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221493
P04117
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1S9Q_2_k12
2
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8117
P00784
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6CDS_1_k12
0
-2.5
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8200
P07711
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7QKB_4_k12
0
-4
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64689
P0AEX9
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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3N94_1_k12
2
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s111
P03367
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2BPX_1_k12
1
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81462
Q9HVZ9
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OCCN(CCO)C(CO)(CO)CO
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7NCZ_1_k12
0
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174
Q4D3W2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdIaKaTwIeAaFaGpRpYdEiLgDgTfWdYdHaSfPpYdPdEcEvYaAvRvLdGhRyLwYyMaCdEqFfCqLlKdYiMdKrSdQpTvIvLvRvRvHcMvAvKvCdVpWgKqHhPyPdGaDdEfIfYfRdKdGpSfIkStVkFhEkVdDaGcKvKvNsKvIsYsCqQlNsLvCqLsLvAcKvLsFpLdDpHdKaTpLdYrYrDpVrErPqFkLiFkYiVwMmTfEgAdDdNvTrGgCtHgLtIqGwYiFfSiKaEgKlNdSdFpLvNqYaNlVtSaCdIiLdTgMpPpQvYnMpRpQpGlYlGsKlMqLrIvDlFvSsYq...
MIKTIAFGRYELDTWYHSPYPEEYARLGRLYMCEFCLKYMKSQTILRRHMAKCVWKHPPGDEIYRKGSISVFEVDGKKNKIYCQNLCLLAKLFLDHKTLYYDVEPFLFYVMTEADNTGCHLIGYFSKEKNSFLNYNVSCILTMPQYMRQGYGKMLIDFSYLLSKVEEKVGSPERPLSDLGLISYRSYWKEVLLRYLHNFQGKEISIKEISQETAVNPVDIVSTLQALQMLKYWKGKHLVLKRQDLIDEWIAKEAKRSNSNKTMDPSCLKWTPPKGT
7D0Q_1_k12
0
-2.5
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284
Q84HB6
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
CdPdHdSdDqTeLaTeIqDdPlMqIpTpDdLvApGvEsTlSvRvLvRlAvAsGdPlLwTgRwIyDaLyLpGnVrPiAfLiAeVgTlGaHqTvLvAqRqQvLvLlTaDdTqRlLkVfKlDaIcNvAqWaSvLcWvQvSvGvTvVdTdRlQqWrPlLcIpGvMlIrDpVaDfRdSaMlFrThVdDdGdPpEvHnRcRvLrRcIvKlTlTlQvAcLqTdRqRvRnLcDvAvLlKqPvTvIlElRvYlVlAvEvLlLvDvDvLvEcRvAqGqApDpGfAdVkVdDwLcKlSvVsFhAlYqPvLsPlMlRsVsIlScAvLqMaGv...
CPHSDTLTIDPMITDLAGETSRLRAAGPLTRIDLLGVPALAVTGHTLARQLLTDTRLVKDINAWSLWQSGTVTRQWPLIGMIDVDRSMFTVDGPEHRRLRIKTTQALTRRRLDALKPTIERYVAELLDDLERAGADGAVVDLKSVFAYPLPMRVISALMGVPSEDQEQLLTWYKAFFSILTPQDERLRVIDEMHGYFTEMVRRKTAEPGDDLTSALIYATDGETPLTEEEVIGNLQALVAAGHETTVSLILTAVRALLSHPEQLRLVRDGEIGWETAIEETLRWDGPVIHLLMRFATEDIDLGDAVIPRGEGVVMSYRAI...
4JBT_1_k12
0
-1.5
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176
P09211
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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QVQLVQSGAEVKKPGASVKVSCKVSGYTLIELSMHWVRQAPGKGLEWMGGFDPEDVETIYAQQFQGRVTMTEDTSTDTAYMELSSLRSEDTAVYYCATGWAYKSTWYFGYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP
7L2C_1_k12
0
-2.8
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753
P69681
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdVaGaGeLeVeYeFeSdSdVpSvEcYlTqHvRlFlVvEvKvLlGpLgPdAyThRyIqPdLpHdGdReIdEdVdDdEaPaYhVeLyIeLyPeTfYaGdGaGdRdAlTdPdDdIlNpHdGdGrYgVgPpKvQsVvIvAvFhLcNvNpEvHrNsRlSvLrLyRaGeVyIeAyAeGyNaTcNvFsGpAvEcFgArYsAvGrNvVnVcScRvKvCsGvVhPyYhLqYyRyFyEyLgMnGhTdPpDvDrVsEvAsVvRsAvGsLsAvDvFvWvKvEvQvTvCvHvLdPdSdQpLd
TVGGLVYFSSVSEYTHRFVEKLGLPATRIPLHGRIEVDEPYVLILPTYGGGRATPDINHGGYVPKQVIAFLNNEHNRSLLRGVIAAGNTNFGAEFAYAGNVVSRKCGVPYLYRFELMGTPDDVEAVRAGLADFWKEQTCHLPSQL
8J4V_2_k12
0
-3
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3776
Q9Y9L0
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
PdGwSdIaPdLdIfGfEhRfFaPdEwMdEwVfTaTwDlHvGgViIdKiLpPpDcHvYlVlSvQvGqKaWkFeVkLeFwSeHwPqAdDfFpTdPpVlCvTlTvEqFlVvSvFcAqRvRcYqEvDlFqQvRvLlGrVyDyLyIeGyLeSyVlDaSdVsFvSsHvIvKvWrKqEvWcIcEcRvHqIlGvVdRhIrPpFhPiIyItAhDnPvQpGcTpVvAvRrRvLrGrLqLqHdApElSdAgTgHgTgVfRtGkVmFfIiVaDgAsRvGrVgItRhTdMmLdYtYdPgMnEpLdGhRdLlVvDlEvIvLsRlIvVsKlAqLv...
PGSIPLIGERFPEMEVTTDHGVIKLPDHYVSQGKWFVLFSHPADFTPVCTTEFVSFARRYEDFQRLGVDLIGLSVDSVFSHIKWKEWIERHIGVRIPFPIIADPQGTVARRLGLLHAESATHTVRGVFIVDARGVIRTMLYYPMELGRLVDEILRIVKALKLGDSLKRAVPADWPNNEIIGEGLIVPPPTTEDQARARMESGQYRCLDWWFCWDTPASRDDVEEARRYLRRAAEKPAKLLYPGSIPLIGERFPEMEVTTDHGVIKLPDHYVSQGKWFVLFSHPADFTPVCTTEFVSFARRYEDFQRLGVDLIGLSVDSVF...
2CV4_2_k12
0
-2.7
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s653
E9QYP0
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)C1=C(N2)[C@@H](O)NC(O)N1
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RLRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNQPKICFLERQKQFAWHSGMLVPGSKMQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHFTNLSTFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDPSSSVVDFFTVRSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCTTLPALLKDKSKPYNIAVLGSGQSAAEIFHDLQKRYPNSRTTLIMRDSAMRPSDDSPFVNEIFNPERVDKFYSQSAAERQRSLLADKATNYSVVRLELIEEIYNDMYLQRVKNPDETQWQHRIL...
6X0I_2_k12
1
-10.6
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444205
P12581
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6TVF_2_k12
2
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753
B2DFG5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3WQC_1_k12
0
-3.8
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679
Q9UGL1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5FZG_4_k12
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s637
Q54277
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COc1cc(CC2=C(N)NC(N)NC2)cc(OC)c1OC
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3JW5_2_k12
2
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53979001
P12689
[CH1][=Branch1][=N][=CH0][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH3][CH2][CH2][CH0][=Branch1][Ring1][=CH1][CH3][CH3]
CC=C(C)CCC=C(C)CCCC(C)C
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1A0R_1_k12
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449470
P53350
[CH1][Branch1][#Branch1][CH1][Branch1][C][CH3][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
CC(O)C(O)O
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AEKEKDTIAAEHKQEASVLLNLHRNKINYLIGETMARMTSLSIAIDRPVDIKKMQSILEKTFDSEPRFSGLYFLNAKGDVTASTTELKTKVNLADRSFFIKAKETKKTVISDSYSSRITGQPIFTICVPVLDSKRNVTDYLVAAIQIDYLKNLINLLSPDVYIEVVNQDGKMIFASGQASHAEDQKPVSGYLDDISWNMKVYPNPVTIEE
4JGO_2_k12
0
-4.4
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s855
P55245
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
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HCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY
2HE5_2_k12
1
-9.1
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174
P23492
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMvSvVdKdKdPdKdRdDdDfSpKcDvLlAvLlClSvMvIlLlTvEvMlEcTpHdEvDlAqWvPvFaLaLdPwVdNpLpKvLpVdPpGpYlKpKvVqIlKpKdPtMaDgFsSvTvIlRvEvKcLsSvSvGvQnYdPpNgLnEvTvFsAvLvDrVvRvLsVnFlDvNsCqEpTvFpNdEdDcDpSdDsIsGnRvAsGsHvNvMsRvKvYvFsEvKvKsWvTvDvTvFpKd
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
5CUC_2_k12
0
-2.2
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s1128
P25321
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1JGY_2_k12
1
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137088
P11974
[CH1][Branch1][Ring1][OH0][H][=CH1][OH0][H]
OC=CO
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7FSP_1_k12
0
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174
P01857
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6BZ4_4_k12
0
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753
904088
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1FX8_2_k12
0
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s60
P80030
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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4ZM3_1_k12
2
-6.7
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447053
P01854
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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7SHY_3_k12
0
-4
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174
P11364
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6EH4_2_k12
0
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174
P16404
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8K4H_1_k12
0
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s97
P0DOX5
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KAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLRFKQKERSIYFQPPSFYVSAQDLPHIENGGVAVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARALGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVSSGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNAELQARSNIWVAGDAACFYDIKLGR...
8D3J_1_k12
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8180
P00330
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1E7C_2_k12
2
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s95
P11838
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NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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2FQY_1_k12
1
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s299
P0A3G3
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2X0N_1_k12
1
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82313
Q9RTP8
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7QTV_4_k12
2
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444205
P33517
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9ATM_1_k12
0
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s653
P37472
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PTAPVALVTGAAKRLGSSIAEALHAEGYTVCLHYHRSAADASTLAATLNARRPNSAITVQADLSNVATASSVPVTLFSRCSALVDACYMHWGRCDVLVNNASSFYPTPLLRKKESLEVAAADLFGSNAIAPYFLIKAFAQRVADTRAEQRGTSYSIVNMVDAMTSQPLLGYTMYTMAKEALEGLTRSAALELASLQIRVNGVSPGLSVLPDDMPFSVQEDYRRKVPLYQRNSSAEEVSDVVIFLCSPKAKYITGTCIKVDGGYSLTRA
1P33_2_k12
1
-11.8
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s721
P08514
[CH1][=CH1][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Ring1][#Branch1][CH1][=CH0][Ring1][O][NH0][Branch1][C][H][H]
NC1=CC2NNC=C2C=C1
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5E9L_1_k12
2
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176
Q07889
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4CK2_1_k12
0
-2.3
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679
P09960
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLaNpPhNdYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQaArGpNnVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKaGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GH3_1_k12
0
-2
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39981
O60885
[CH0][=Branch1][C][=OH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][C@@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H][CH2][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O
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MRSLISSLDLTREEVEEILKYAKEFKEGKEETIKASAVLFFSEPSTRTRLSFEKAARELGIETYLVSGSESSTVKGESFFDTLKTFEGLGFDYVVFRVPFVFFPYKEIVKSLNLRLVNAGDGTHQHPSQGLIDFFTIKEHFGEVKDLRVLYVGDIKHSRVFRSGAPLLNMFGAKIGVCGPKTLIPRDVEVFKVDVFDDVDKGIDWADVVIWLRLQKERQKENYIPSESSYFKQFGLTKERFEKVKLYMHPGPVNRNVDIDHELVYTEKSLIQEQVKNGIPVRKAIYKFLWT
4BJH_3_k12
1
-7.1
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5232593
A4TPV4
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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AMLIIETLPLLRQQIRRWRQEGKRIALVPTMGNLHEGHMTLVDEAKTRADVVVVTIFVNPLQFERPDDLAHYPRTLQEDCEKLTRHGADLVFAPAAADIYPAGLEKQTYVDVPALSTILEGASRPGHFRGVSTIVSKLFNLIQPDVACFGEKDYQQLALIRKMVADMGYDINIVGVPTVRAKDGLALSSRNGYLTEEERQIAPQLSKIMWALAEKMALGERQIDALLEEAAAQLLRVGFTPDELFIRDAETLQPLTVDSQQAVILMAAWLGKARLIDNQLVDLRH
3Q10_3_k12
0
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174
Q9HY69
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4OPZ_2_k12
0
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753
P05091
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3QLS_4_k12
0
-3.5
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447053
P05164
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s512
Q6P9V9
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COC1=CC=CC2=C(N)C=CNC12
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8F65_2_k12
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O91745
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4AS5_2_k12
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444205
Q5SK82
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1I9E_1_k12
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3278
P00720
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C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
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3DGQ_2_k12
2
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753
P40337
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6CO6_1_k12
0
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753
Q8V4T7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3T5M_1_k12
0
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174
P97438
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5KEU_2_k12
0
-3.2
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s698
Q05866
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NC1NCNC2=C1N[C@@H](NCc1ccccc1Cl)N2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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GPVIGIDLGTTYSCVGVFKNGRVEILNNELGNRITPSYVSFVDGERKVGEAAKLEATLHPTQTVFDVKRLIGRKFDDQEVVKDRSLLPYEIVNNQGKPNIKVQIKDKDTTFAPEQISAMVLEKMKEIAQSFLGKPVKNAVVTVPAYFNDAQRQATKDAGTIAGLNIVRIINEPTAAALAYGLDKKEETSILVYDLGGGTFDVSILVIDNGVFEVYATAGNTHLGGEDFDQRVMDYFIKMFKKKNNIDLRTDKRAIQKLRKEVEIAKRNLSVVHSTQIEIEDIVEGHNFSETLTRAKFEELNDDLFRETLEPVKKVLDDAK...
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1
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8172
Q9KX08
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6ZHM_3_k12
0
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12391
P02945
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCC
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6GA6_10_k12
0
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s693
P39211
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CC[C@@H](C)C(=CC1=COC2NC(N)NC(N)=C12)c1ccccc1OC
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3NXY_1_k12
1
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s72
P0DOX7
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2F69_2_k12
1
-7.7
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4KTV_2_k12
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2F6P_1_k12
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40182004
P32357
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7FO9_1_k12
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Q86V24
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DIGRSSVRPYLEECTRRFQEMFDRHVVTRPTKVELTDAELREVIDDCNAAVAPLGKTVSDERWISYVGLVLWSQSPRHIKDMEAFKAVCVLNCVTFVWDDMDPALHDFGLFLPQLRKICEKYYGPEDAEVAYEAARAFVTSDHMFRDSPIKAALCTTSPEQYFRFRVTDIGVDFWMKMSYPIYRHPEFTEHAKTSLAARMTTRGLTIVNDFYSYDREVSLGQITNCFRLCDVSDETAFKEFFQARLDDMIEDIECIKAFDQLTQDVFLDLIYGNFVWTTSNKRYKT
8QWS_1_k12
0
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23432598
O34453
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O=Cc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
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2XN7_1_k12
2
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176
P02766
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
5K1N_2_k12
0
-2.7
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s624
P11387
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130229397
P37676
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4OVT_2_k12
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64689
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s127
Q02750
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2PR6_1_k12
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