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Reducers-1637246462176716575.json
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Reducers-1637246462176716575.json
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{"apiReducers":{"target_id_list":[{"id":2,"title":"NUDT7A","project_id":[2],"protein_set":[15617,15618,15619,15620,15621,15622,15623,15624,15625,15626,15627,15628,15629,15630,15631],"template_protein":"/media/pdbs/NUDT7A-x0140_1_apo_hYaNUGN.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/NUDT7A.zip","sequences":[{"chain":"A","sequence":"MLDDAKARLRKYDIGGKYSHLPYNKYSVLLPLVAKEGKLHLLFTVRSEKLRRAPGEVCFPGGKRDPTDMDDAATALREAQEEVGLRPHQVEVVCCLVPCLIDTDTLITPFVGLIDHNFQAQPNPAEVKDVFLVPLAYFLHPQVHDQXXXXXXXXXXXNHIFEYTNPEDGVTYQIKGMTANLAVLVAFIILEKKPT"}]},{"id":4,"title":"ATAD","project_id":[2],"protein_set":[13044,13045,13046,13047,13048,13049,13050,13051],"template_protein":"/media/pdbs/ATAD2A-x1712_1_apo_QcCBCZx.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/ATAD.zip","sequences":[{"chain":"A","sequence":"MQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYRTVIKEPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR"}]},{"id":5,"title":"BRD1A","project_id":[2],"protein_set":[13055,13056,13057,13058,13059,13060,13061,13062,13063,13064,13065,13066,13067,13068,13069,13070,13071,13072,13073],"template_protein":"/media/pdbs/BRD1A-x0900_1_apo_X36iTCu.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/BRD1A.zip","sequences":[{"chain":"A","sequence":"MEQVAMELRLTELTRLLRSVLDQLQDKDPARIFAQPVSLKEVPDYLDHIKHPMDFATMRKRLEAQGYKNLHEFEEDFDLIIDNCMKYNARDTVFYRAAVRLRDQGGVVLRQARREVDSIG"}]},{"id":7,"title":"DCP2B","project_id":[2],"protein_set":[14666,14667,14668,14669,14670,14671,14672,14673,14674,14675,14676,14677,14678,14679,14680,14681,14682,14683,14684,14685,14686,14687,14688,14689,14690,14691,14692,14693,14694,14695,14696,14697,14698,14699,14700,14701,14702,14703,14704,14705,14706,14707,14708,14709,14710,14711,14712,14713,14714,14715,14716,14717,14718,14719,14720,14721,14722,14723,14724,14725,14726,14727,14728,14729,14730,14731,14732,14733,14734,14735,14736,14737,14738],"template_protein":"/media/pdbs/DCP2B-x0020_1_apo_5td9srg.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/DCP2B.zip","sequences":[{"chain":"A","sequence":"VPTYGAIILDETLENVLLVQGYLAKSGWGFPKGKVNKEEAPHDCAAREVFEETGFDIKDYICKDDYIELRINDQLARLYIIPGIPKDTKFNPKTRREIRNIEWFSIEKLPCHRNDMTPKSKLGLAPNKFFMAIPFIRPLRDWLSRRFG"}]},{"id":8,"title":"FAM83BA","project_id":[2],"protein_set":[13325,13326,13327,13328,13329,13330,13331,13332,13333,13334,13335,13336,13337,13338],"template_protein":"/media/pdbs/FAM83BA-x0131_1_apo_G2blbbF.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/FAM83BA.zip","sequences":[{"chain":"A","sequence":"THIDLLFHPPRAHLLTIKETIRKMIKEARKVIALVMDIFTDVDIFKEIVEASTRGVSVYILLDESNFNHFLNMTEKQGCSVQRLRNIRVRTVKGQDYLSKTGAKFHGKMEQKFLLVDCQKVMYGSYSYMWSFEKAHLSMVQIITGQLVESFDEEFRTLYARSCVPSSF"}]},{"id":12,"title":"MURD","project_id":[2],"protein_set":[6378,6379,6380,6381],"template_protein":"/media/pdbs/MURD-x0349_apo_0Z35oUA.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/MURD.zip","sequences":[{"chain":"A","sequence":"TTFENKKVLVLGLARSGEAAARLLAKLGAIVTVNDGKPFDENPTAQSLLEEGIKVVCGSHPLELLDEDFCYMIKNPGIPYNNPMVKKALEKQIPVLTEVELAYLVSESQLIGITGSNGKTTTTTMIAEVLNAGGQRGLLAGNIGFPASEVVQAANDKDTLVMELSSFQLMGVKEFRPHIAVITNLMPTHLDYHGSFEDYVAAKWNIQNQMSSSDFLVLNFNQGISKELAKTTKATIVPFSTTEKVDGAYVQDKQLFYKGENIMSVDDIGVPGSHNVENALATIAVAKLAGISNQVIRETLSNFGGVKHRLQSLGKVHGISFYNDSKSTNILATQKALSGFDNTKVILIAGGLDRGNEFDELIPDITGLKHMVVLGESASRVKRAAQKAGVTYSDALDVRDAVHKAYEVAQQGDVILLSPANASWDMYKNFEVRGDEFIDTFESLRGE"}]},{"id":15,"title":"NUDT4A","project_id":[2],"protein_set":[13536,13537,13538,13539,13540,13541,13542,13543],"template_protein":"/media/pdbs/NUDT4A-x0159_1_apo_MptlW5D.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/NUDT4A.zip","sequences":[{"chain":"A","sequence":"RTYDREGFKKRAACLCFRSEQEDEVLLVSSSRYPDQWIVPGGGMEPEEEPGGAAVREVYEEAGVKGKLGRLLGIFENQDRKHRTYVYVLTVTEILEDWXXXXXXXXKREWFKVEDAIKVLQCHKPVHAEYLEKLKLG"}]},{"id":17,"title":"OXA10OTA","project_id":[2],"protein_set":[13953,13954,13955,13956,13957,13958,13959,13960,13961,13962,13963,13964,13965,13966,13967,13968,13969,13970],"template_protein":"/media/pdbs/OXA10OTA-x0038_1_apo_b0APxOF.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/OXA10OTA.zip","sequences":[{"chain":"A","sequence":"GSITENTSWNKEFSAEAVNGVFVLCKSSSKSCATNDLARASKEYLPASTFKIPNAIIGLETGVIKNEHQVFKWDGKPRAMKQWERDLTLRGAIQVSAVPVFQQIAREVGEVRMQKYLKKFSYGNQNISGGIDKFWLEGQLRISAVNQVEFLESLYLNKLSASKENQLIVKEALVTEAAPEYLVHSKTGFSGVGTESNPGVAWWVGWVEKETEVYFFAFNMDIDNESKLPLRKSIPTKIMESEGII"}]},{"id":18,"title":"PARP14A","project_id":[2],"protein_set":[13971,13972,13973,13974,13975,13976,13977,13978,13979,13980,13981,13982,13983,13984,13985,13986,13987,13988],"template_protein":"/media/pdbs/PARP14A-x0137_1_apo_RiuanPQ.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/PARP14A.zip","sequences":[{"chain":"A","sequence":"FYGTVSSPDSGVYEMKIGSIIFQVASGDITKEEADVIVNSTSNSFNLKAGVSKAILECAGQNVERECSQQAQQRKNDYIITGGGFLRCKNIIHVIGGNDVKSSVSSVLQECEKKNYSSICLPAIGTGNAKQHPDKVAEAIIDAIEDFVQKGSAQSVKKVKVVIFLPQVLDVFYANMKKREG"}]},{"id":19,"title":"PHIPA","project_id":[2],"protein_set":[82195,82196,82174,82177,82180,82182,82185,82186,82190,82193,82202,82205,82207,82210,82213,82216,82221,82224,82226,82228,82259,82262,82172,82176,82217,82206,82181,82222,82220,82184,82187,82211,82218,82183,82194,82175,82189,82212,82209,82208,82200,82201,82227,82215,82197,82179,82173,82192,82204,82223,82258,82260,82256,82254,82261,82236,82231,82241,82263,82255,82253,82247,82234,82233,82232,82245,82244,82251,82238,82248,82235,82239,82246,82240,82249,82242,82229,82198,82214,82219,82178,82188,82191,82199,82203,82225,82230,82257,82237,82243,82250,82252],"template_protein":"/media/pdbs/PHIPA-x11588_0A_apo_gta8o5i.pdb","metadata":"https://fragalysis.diamond.ac.uk/media/metadata/metadata_CpKV9Zd.csv","zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/PHIPA.zip","sequences":[{"chain":"A","sequence":"DIQAWKKQCEELLNLIFQCEDSEPFRQPVDLLEYPDYRDIIDTPMDFATVRETLEAGNYESPMELCKDVRLIFSNSKAYTPSKRSRIYSMSLRLSAFFEEHISSVLSDYKSALRFHKR"}]},{"id":20,"title":"PTP1B","project_id":[2],"protein_set":[6480,6481,6482,6483,6484,6485,6486,6487,6488,6489,6490,6491,6492,6493,6494,6495,6496,6497,6498,6499,6500,6501,6502,6503,6504,6505,6506,6507,6508,6509,6510,6511,6512,6513,6514,6515,6516,6517,6518,6519,6520,6521,6522,6523,6524,6525,6526,6527,6528,6529,6530,6531,6532,6533,6534,6535,6536,6537,6538,6539,6540,6541,6542,6543,6544,6545,6546,6547,6548,6549,6550,6551,6552,6553,6554,6555,6556,6557,6558,6559,6560,6561,6562,6563,6564,6565,6566,6567,6568,6569,6570,6571,6572,6573,6574,6575,6576,6577,6578,6579,6580,6581,6582,6583,6584,6585,6586,6587,6588,6589,6590,6591,6592,6593,6594,6595,6596,6597,6598,6599,6600,6601,6602,6603,6604,6605,6606,6607,6608,6609,6610,6611,6612,6613,6614,6615,6616,6617,6618],"template_protein":"/media/pdbs/PTP1B-y0049_apo_N9naW4T.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/PTP1B.zip","sequences":[{"chain":"A","sequence":"MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFI"}]},{"id":22,"title":"SMTGR","project_id":[2],"protein_set":[7192,7193,7194,7195,7196,7197,7198,7199,7200,7201,7202,7203,7204,7205,7206,7207,7208,7209,7210,7211,7212,7213,7214,7215],"template_protein":"/media/pdbs/smTGR-x2053_apo_zrHDWbw.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/SMTGR.zip","sequences":[{"chain":"A","sequence":"TSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNGSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKYDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIGSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLKVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVGVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFKPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIV"}]},{"id":28,"title":"ACVR1A","project_id":[2],"protein_set":[88626,89986,89987,89988,89989,89990,89991,89992,89993,89994,89995,89996,89997,89998,89999,90000,90001,90002,90003,90004,90010,90011,90012,90013,90005,90006,90007,90008,90009,90014,90015,90016,90017,90018,90019,90020,90021,90022,90023,85004],"template_protein":"/media/pdbs/x1344_0B.pdb","metadata":"https://fragalysis.diamond.ac.uk/media/metadata/metadata_N8VXsqR.csv","zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/ACVR1A.zip","sequences":[{"chain":"A","sequence":""}]},{"id":29,"title":"ATAD2A","project_id":[2],"protein_set":[13052,13053,13054],"template_protein":"/media/pdbs/ATAD2A-x1803_1_apo_D4wOsMM.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/ATAD2A.zip","sequences":[{"chain":"A","sequence":"MQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYRTVIKEPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR"}]},{"id":30,"title":"CAMK1DA","project_id":[2],"protein_set":[13074,13075,13076,13077,13078,13079,13080,13081,13082,13083,13084,13085,13086,13087,13088,13089,13090,13091,13092],"template_protein":"/media/pdbs/CAMK1DA-x0049_1_apo_Xd3Xer3.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/CAMK1DA.zip","sequences":[{"chain":"A","sequence":"KKQAEDIKKIFEFKETLGTGAXXEVVLAEEKATGKLFAVKCIPKKALXXXESSIENEIAVLRKIKHENIVALEDIYESPNHLYLVMQLVSGGELFDRIVEKGFYTEKDASTLIRQVLDAVYYLHRMGIVHRDLKPENLLYYSQDEESKIMISDFGXXXXXXXXXXXXXXXXXXGYVAPEVLAQKPYSKAVDCWSIGVIAYILLCGYPPFYXXXXXKLFEQILKAEYEFDSPYWDDISDSAKDFIRNLMEKDPNKRYTCEQAARHPWIAGDTALNKNIHESVSAQIRKNFA"}]},{"id":31,"title":"DCLRE1AA","project_id":[2],"protein_set":[13218,13219,13220,13221,13222,13223,13224,13225,13226,13227,13228,13229,13230,13231,13232,13233,13234,13235,13236,13237,13238,13239,13240,13241,13242,13243,13244,13245,13246,13247,13248,13249,13250,13251],"template_protein":"/media/pdbs/DCLRE1AA-x0128_1_apo_SgxAg9F.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/DCLRE1AA.zip","sequences":[{"chain":"A","sequence":"CPFYKKIPGTGFTVDAFQYGVVEGCTAYFLTHFHSDHYAGLSKHFTFPVYCSEITGNLLKNKLHVQEQYIHPLPLDTECIVNGVKVVLLDANHCPGAVMILFYLPNGTVILHTGDFRADPSMERSLLADQKVHMLYLDTTYCSPEYTFPSQQEVIRFAINTAFEAVTLNPHALVVCGTYSIGKEKVFLAIADVLGSKVGMSQEKYKTLQCLNIPEINSLITTDMCSSLVHLLPMMQINFKGLQSHLKKCGGKYNQILAFRPTGWTHSNKFTRIADVIPQTKGNISIYGIPYSEHSSYLEMKRFVQWLKPQKIIPTVNVGTWKSRSTMEKYFREWKLEAGY"}]},{"id":32,"title":"FALZA","project_id":[2],"protein_set":[6928,6929,6930,6931,6932,6933,6934,6935],"template_protein":"/media/pdbs/FALZA-x0079_1_apo_pDzqSU5.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/FALZA.zip","sequences":[{"chain":"A","sequence":"DAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLESFFVQKLKGFKASRSH"}]},{"id":35,"title":"HAO1A","project_id":[2],"protein_set":[6938,6939,6940,6941,6942,6943,6944,6945,6946,6947,6948,6949,6950,6951,6952,6953,6954,6955,6956,6957,6958,6959,6960,6961,6962,6963,6964,6965,6966,6967,6968,6969,6970,6971,6972,6973,6974,6975,6976,6977,6978,6979,6980,6981,6982,6983],"template_protein":"/media/pdbs/HAO1A-x0208_1_apo_MQrMrik.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/HAO1A.zip","sequences":[{"chain":"A","sequence":"CINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFXXXXXXXXXXXXXXXXXXXXXXXXXXXXXLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRK"}]},{"id":37,"title":"MUREECA","project_id":[2],"protein_set":[17944,17945,17946,17947,17948,17949,17950,17951,17952,17953,17954,17955,17956,17957,17958,17959,17960,17961,17962,17963,17964,17965],"template_protein":"/media/pdbs/MUREECA-x0114_1_apo_SbbuYzF.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/MUREECA.zip","sequences":[{"chain":"A","sequence":""},{"chain":"F","sequence":"NLRDLLAPWVPDAPSRALREMTLDSRVAAAGDLFVAVVGHQADGRRYIPQAIAQGVAAIIAEAKDEATDGEIREMHGVPVIYLSQLNERLSALAGRFYHEPSDNLRLVGVTGTNGKTTTTQLLAQWSQLLGEISAVMGTVGNGLLGKVIPXXXXXXSAVDVQHELAGLVDQGATFCAMEVSSHGLVQHRVAALKFAASVFTNLSXXXXXXXXXMEHYEAAKWLLYSEHHCGQAIINADDEVGRRWLAKLPDAVAVSMEDHINPNCHGRWLKATEVNYHDSGATIRFSSSWGDGEIESHLMGAFNVSNLLLALATLLALGYPLADLLKTAARLQPVCGRMEVFTAPGKPTVVVDYAHTPDALEKALQAARLHCAGKLWCVFGCGGDRDKGKRPLMGAIAEEFADVAVVTDDNPRTEEPRAIINDILAGMLDAGHAKVMEGRAEAVTCAVMQAKENDVVLVAGKGHEDYQIVGNQRLDYSDRVTVARLLGVIA"}]},{"id":38,"title":"NUDT21A","project_id":[2],"protein_set":[13491,13492,13493,13494,13495,13496,13497,13498,13499,13500,13501,13502,13503,13504,13505,13506,13507,13508,13509,13510,13511,13512,13513,13514,13515,13516,13517,13518,13519,13520,13521,13522,13523,13524,13525,13526,13527,13528,13529,13530,13531,13532,13533,13534,13535],"template_protein":"/media/pdbs/NUDT21A-x0159_1_apo_VSKfMPI.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/NUDT21A.zip","sequences":[{"chain":"A","sequence":"MLERTINLYPLTNYTFGTKEPLYEKDSSVAARFQRMREEFDKIGMRRTVEGVLIVHEHRLPHVLLLQLGTTFFKLPGGELNPGEDEVEGLKRLMTEILGRQDGVLDNWVIDDCIGNWWRPNFEPPQYPYIPAHITKPKEHKKLFLVQLQEKALFAVPKNYKLVAAPLFELYDNAPGYGPIISSLPQLLSRFNFIYN"}]},{"id":39,"title":"NUDT4","project_id":[2],"protein_set":[7069,7070,7071,7072,7073,7074],"template_protein":"/media/pdbs/NUDT4A-x0159_apo_Z09M2Hp.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/NUDT4.zip","sequences":[{"chain":"A","sequence":"RTYDREGFKKRAACLCFRSEQEDEVLLVSSSRYPDQWIVPGGGMEPEEEPGGAAVREVYEEAGVKGKLGRLLGIFENQDRKHRTYVYVLTVTEILEDWXXXXXXXXKREWFKVEDAIKVLQCHKPVHAEYLEKLKLG"}]},{"id":40,"title":"NUDT5A","project_id":[2],"protein_set":[18136,18137,18138,18139,18140,18141,18142,18143,18144,18145,18146,18147,18148,18149,18150,18151,18152,18153,18154,18155,18156,18157,18158,18159,18160,18161,18162,18163,18164,18165,18166,18167,18168,18169,18170,18171,18172,18173,18174,18175,18176,18177,18178,18179,18180,18181,18182,18183,18184,18185,18186,18187,18188,18189,18190,18191,18192,18193,18194,18195,18196,18197,18198,18199,18200,18201,18202,18203,18204,18205,18206,18207,18208,18209,18210,18211,18212,18213,18214,18215,18216,18217,18218,18219,18220,18221,18222,18223,18224,18225,18226,18227,18228,18229,18230,18231,18232,18233,18234,18235,18236,18237,18238,18239,18240,18241,18242,18243,18244,18245,18246,18247,18248,18249,18250,18251,18252,18253,18254,18255,18256,18257,18258,18259,18260,18261,18262,18263,18264,18265,18266,18267,18268,18269,18270,18271,18272,18273,18274,18275,18276,18277,18278,18279,18280,18281,18282,18283,18284,18285,18286,18287,18288,18289,18290,18291,18292,18293,18294,18295,18296,18297,18298,18299,18300,18301,18302,18303,18304],"template_protein":"/media/pdbs/NUDT5A-x0114_1_apo_lZ7GhcD.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/NUDT5A.zip","sequences":[{"chain":"A","sequence":"QYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHA"},{"chain":"B","sequence":"QYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKXXTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHAN"},{"chain":"C","sequence":"YIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKXXTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHA"}]},{"id":41,"title":"NUDT7A_CRUDE","project_id":[2],"protein_set":[13657,13658,13659,13660,13661,13662,13663,13664,13665,13666,13667,13668,13669,13670,13671,13672,13673,13674,13675,13676,13677,13678,13679,13680,13681,13682,13683,13684,13685,13686,13687,13688,13689,13690,13691,13692,13693,13694,13695,13696,13697,13698,13699,13700,13701,13702,13703,13704,13705,13706,13707,13708,13709,13710,13711,13712,13713,13714,13715,13716,13717,13718,13719,13720,13721,13722,13723,13724,13725,13726,13727,13728,13729,13730,13731,13732,13733,13734,13735,13736,13737,13738,13739,13740,13741,13742,13743,13744,13745,13746,13747,13748,13749,13750,13751,13752,13753,13754,13755,13756,13757,13758,13759,13760,13761,13762,13763,13764,13765,13766,13767,13768,13769,13770,13771,13772,13773,13774,13775,13776,13777,13778,13779,13780,13781,13782,13783,13784,13785,13786,13787,13788,13789,13790,13791,13792,13793,13794,13795,13796,13797,13798,13799,13800,13801,13802,13803,13804,13805,13806,13807,13808,13809,13810,13811,13812,13813,13814,13815,13816,13817,13818,13819,13820,13821,13822,13823,13824,13825,13826,13827,13828,13829,13830,13831,13832,13833,13834,13835,13836,13837,13838,13839,13840,13841,13842,13843,13844,13845,13846,13847,13848,13849,13850,13851,13852,13853,13854,13855,13856,13857,13858,13859,13860,13861,13862,13863,13864,13865,13866,13867,13868,13869,13870,13871,13872,13873,13874,13875,13876,13877,13878,13879,13880,13881,13882,13883,13884,13885,13886,13887,13888,13889,13890,13891,13892,13893,13894,13895,13896,13897,13898,13899,13900,13901,13902,13903,13904,13905,13906,13907,13908,13909,13910,13911,13912,13913,13914,13915,13916,13917,13918,13919,13920,13921,13922,13923,13924,13925,13926,13927,13928,13929,13930,13931,13932,13933,13934,13935,13936,13937,13938,13939,13940,13941,13942,13943,13944,13945,13946,13947,13948,13949,13950,13951],"template_protein":"/media/pdbs/NUDT7A_Crude-x0005_1_apo_by2s3Tn.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/NUDT7A_CRUDE.zip","sequences":[{"chain":"A","sequence":"MLDDAKARLRKYDIGGKYSHLPYNKYSVLLPLVAKEGKLHLLFTVRSEKLRRAPGEVCFPGGKRDPTDMDDAATALREAQEEVGLRPHQVEVVCCLVPCLIDTDTLITPFVGLIDHNFQAQPNPAEVKDVFLVPLAYFLHPQVHDQXXXXXXXXXXXNHIFEYTNPEDGVTYQIKGMTANLAVLVAFIILEKKPT"}]},{"id":46,"title":"smTGRNEW","project_id":[2],"protein_set":[7216,7217,7218,7219,7220,7221,7222,7223,7224],"template_protein":"/media/pdbs/smTGR-x20531_apo_ddCGiaP.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/smTGRNEW.zip","sequences":[{"chain":"A","sequence":"TSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNGSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKYDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIGSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLKVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVGVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFKPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIV"}]},{"id":47,"title":"STAG1A","project_id":[2],"protein_set":[14789,14790,14791,14792,14793,14794,14795,14796,14797,14798,14799,14800,14801,14802,14803,14804,14805,14806,14807,14808,14809],"template_protein":"/media/pdbs/STAG1A-x0237_1_apo_T6h9LGK.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/STAG1A.zip","sequences":[{"chain":"A","sequence":"SPNGNLIRMLVLFFLESELHEHAAYLVDSLWESSQELLKDWECMTELLLEEPVXXXEAMSDRQESALIELMVCTIRQAAEAHPPVGRGTXXXVLTAKERKTQIDDRNKLTEHFIITLPMLLSKYSADAEKVANLLQIPQYFDLEIYSTGRMEKHLDALLKQIKFVVEKHVESDVLEACSKTYSILCSEEYTIQNRVDIARSQLIDEFVDRFNHSVEDLLQEXXXADDDDIYNVLSTLKRLTSFHNAHDLTKWDLFGNCYRLLKTGIEHGAMPEQIVVQALQCSHYSILWQLVKITDGSPSKEDLLVLRKTVKSFLAVCQQCLSNVNTPVKEQAFMLLCDLLMIFSHQLMTGGREGLQPLVFNPDTGLQSELLSFVMDHVFIDQXXXXXXXXXXXXXXANKIEALHKRRNLLAAFSKLIIYDIVDMHAAADIFKHYMKYYNDYGDIIKETLSKT"}]},{"id":48,"title":"TBXTA","project_id":[2],"protein_set":[14810,14811,14812,14813,14814,14815,14816,14817,14818,14819,14820,14821,14822,14823,14824,14825,14826,14827,14828,14829,14830,14831,14832,14833,14834,14835,14836,14837,14838,14839,14840,14841,14842,14843,14844,14845,14846,14847,14848,14849,14850,14851,14852,14853,14854,14855,14856,14857,14858,14859,14860,14861,14862],"template_protein":"/media/pdbs/TBXTA-x0024_1_apo_kFHAPSk.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/TBXTA.zip","sequences":[{"chain":"A","sequence":"LRVGLEESELWLRFKELTNEMIVTKNGRRMFPVLKVNVSGLDPNAMYSFLLDFVAADNHRWKYVNGEWVPGGKPEPQAPSCVYIHPDSPNFGAHWMKAPVSFSKVKLTNKLNGGGQIMLNSLHKYEPRIHIVRVGGPQRMITSHCFPETQFIAVTAYQNEEITALKIKYN"}]},{"id":50,"title":"VIM2","project_id":[2],"protein_set":[14410,14411,14412,14413,14414,14415,14416,14417,14418,14419,14420,14421,14422,14423,14424,14425,14426,14427,14428,14429,14430,14431,14432,14433,14434,14435,14436,14437,14438,14439,14440,14441,14442,14443,14444,14445,14446,14447,14448,14449,14450,14451,14452,14453,14454,14455,14456,14457,14458,14459,14460,14461,14462,14463,14464,14465,14466,14467,14468,14469,14470,14471,14472,14473,14474,14475,14476,14477,14478,14479,14480,14481,14482,14483,14484,14485,14486,14487,14488,14489,14490,14491,14492,14493,14494,14495,14496,14497,14498,14499,14500,14501,14502,14503,14504,14505,14506,14507,14508,14509,14510,14511,14512,14513,14514,14515,14516,14517,14518,14519,14520,14521,14522,14523,14524,14525,14526,14527,14528,14529,14530,14531,14532,14533,14534,14535,14536,14537,14538,14539,14540,14541,14542,14543,14544,14545,14546,14547,14548,14549,14550,14551,14552,14553,14554,14555,14556,14557,14558,14559,14560,14561,14562,14563,14564,14565,14566,14567,14568,14569,14570,14571,14572,14573],"template_protein":"/media/pdbs/VIM2-MB-105_1_apo_SBlf6ub.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/VIM2.zip","sequences":[{"chain":"A","sequence":"YPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS"}]},{"id":51,"title":"XX02KALRNA","project_id":[2],"protein_set":[14902,14903,14904,14905,14906,14907,14908,14909,14910,14911,14912,14913],"template_protein":"/media/pdbs/XX02KALRNA-x1376_1_apo_9VSCvR8.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/XX02KALRNA.zip","sequences":[{"chain":"A","sequence":"MQAIKCVVVGDGAVGKTCLLISYTTNAFPGEYIPTVFDNYSANVMVDGKPVNLGLWDTAGQEDYDRLRPLSYPQTDVFLICFSLVSPASFENVRAKWYPEVRHHCPNTPIILVGTKLDLRDDKDTIEKLKEKKLTPITYPQGLAMAKEIGAVKYLECSALTQRGLKTVFDEAIRAVL"}]},{"id":52,"title":"TNCA","project_id":[2],"protein_set":[14354,14355,14356,14357,14358,14359,14360,14361,14362,14363,14364,14365,14366,14367,14368,14369,14370],"template_protein":"/media/pdbs/TNCA-x0062_1_apo_Vc9bxy2.pdb","metadata":null,"zip_archive":"https://fragalysis.diamond.ac.uk/media/targets/TNCA.zip","sequences":[{"chain":"A","sequence":"MFPKDCSQAMLNGDTTSGLYTIYLNGDKAQALEVFCDMTSDGGGWIVFLRRKNGRENFYQNWKAYAAGFGDRREEFWLGLDNLNKITAQGQYELRVDLRDHGETAFAVYDKFSVGDAKTRYKLKVEGYSGTAGDSMAYHNGRSFSTFDKXXXXXXXXCALSYKGAFWYRNCHRVNLMGRYGDNNHSQGVNWFHWKGHEHSIQFAEMKLRPSNFRNL"}]},{"id":53,"title":"ALAS2A","project_id":[2],"protein_set":[17966],"template_protein":"NOT 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KKGEYRTHQEDI"}]}],"mol_group_list":[],"molecule_list":[],"cached_mol_lists":{},"all_mol_lists":[{"id":39939,"smiles":"CC(C)N(C)S(=O)(=O)N1CCO[C@@H](C)C1","cmpd_id":10686,"prot_id":85017,"protein_code":"PGN_RS02895PGA-x0115_0A","mol_type":"PR","molecule_protein":"/media/pdbs/PGN_RS02895PGA-x0115_0A_apo_VS73XWZ.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 15 15 0 0 0 0 0 0 0 0999 V2000\n 9.4380 12.0310 15.7860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3400 12.6890 14.9610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7100 13.8650 15.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7320 13.0010 13.5640 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8520 13.9300 13.4160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3050 12.0400 12.2950 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4810 10.6930 12.7020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0080 12.5190 11.1590 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7150 12.2310 11.9690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2850 13.6200 11.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7800 13.6690 11.7770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2220 12.7650 10.8290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6140 11.4020 11.0720 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.9220 10.5700 10.0250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1280 11.2720 11.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 1 0\n 4 2 1 0\n 5 4 1 0\n 6 4 1 0\n 7 6 2 0\n 8 6 2 0\n 9 6 1 0\n 10 9 1 0\n 11 10 1 0\n 12 11 1 0\n 13 12 1 0\n 13 14 1 6\n 15 13 1 0\n 15 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":236.12,"logp":0.29,"tpsa":49.85,"ha":15,"hacc":3,"hdon":0,"rots":3,"rings":1,"velec":90,"tags_set":[]},{"id":39952,"smiles":"CNC(=O)c1cccc2cc[nH]c12","cmpd_id":10699,"prot_id":85030,"protein_code":"PGN_RS02895PGA-x0346_0A","mol_type":"PR","molecule_protein":"/media/pdbs/PGN_RS02895PGA-x0346_0A_apo_zMTJhb7.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 13 14 0 0 0 0 0 0 0 0999 V2000\n 10.6210 13.5690 11.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2380 13.1210 11.0250 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8590 12.0110 11.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6050 11.4180 12.4280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4960 11.4690 11.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1080 10.2230 11.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8720 9.6680 11.5530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9550 10.3470 10.7960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2880 11.6120 10.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6120 12.5550 9.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4740 13.5840 9.2510 C 0 0 0 0 0 0 0 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END\n","x_com":null,"y_com":null,"z_com":null,"mw":213.07,"logp":1.91,"tpsa":29.02,"ha":14,"hacc":4,"hdon":0,"rots":2,"rings":2,"velec":76,"tags_set":[]},{"id":39928,"smiles":"CC1CCN(Cc2c[nH]c3ccccc23)CC1","cmpd_id":10675,"prot_id":85006,"protein_code":"PGN_RS02895PGA-x0032_0B","mol_type":"PR","molecule_protein":"/media/pdbs/PGN_RS02895PGA-x0032_0B_apo_VpgrWps.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 17 19 0 0 0 0 0 0 0 0999 V2000\n 6.7750 18.5240 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0010 17.3380 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0380 16.3750 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9920 14.9940 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3190 15.0200 -2.8320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4610 13.7420 -3.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2950 14.0660 -4.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6590 14.1450 -4.7930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0460 14.5530 -6.0420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9300 14.7860 -6.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8150 15.2310 -8.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5430 15.3870 -8.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4100 15.0990 -7.8630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5240 14.6620 -6.5600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8020 14.5050 -6.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9110 15.4200 -2.7140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7070 16.6080 -1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 1 0\n 4 3 1 0\n 5 4 1 0\n 6 5 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 12 2 0\n 14 13 1 0\n 15 14 2 0\n 15 10 1 0\n 15 7 1 0\n 16 5 1 0\n 17 16 1 0\n 17 2 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":228.16,"logp":3.4,"tpsa":19.03,"ha":17,"hacc":1,"hdon":1,"rots":2,"rings":3,"velec":90,"tags_set":[]},{"id":39930,"smiles":"Cc1[nH]cnc1CN1CCc2ccccc2C1","cmpd_id":10677,"prot_id":85008,"protein_code":"PGN_RS02895PGA-x0051_0B","mol_type":"PR","molecule_protein":"/media/pdbs/PGN_RS02895PGA-x0051_0B_apo_K1ygOzU.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 17 19 0 0 0 0 0 0 0 0999 V2000\n 0.3020 9.5440 14.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7340 9.2810 14.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1650 8.0500 15.3000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4960 8.1330 15.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9550 9.3360 15.2230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8540 10.0770 14.8220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9930 11.4950 14.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4300 11.4920 12.9560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3490 11.0360 12.0820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8600 10.6890 10.7070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7670 11.7620 10.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1350 11.7510 8.8230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9470 12.7380 8.3100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4510 13.7110 9.1460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1290 13.7160 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2790 12.7460 11.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9330 12.7850 12.4820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 1 0\n 4 3 1 0\n 5 4 2 0\n 6 5 1 0\n 6 2 2 0\n 7 6 1 0\n 8 7 1 0\n 9 8 1 0\n 10 9 1 0\n 11 10 1 0\n 12 11 2 0\n 13 12 1 0\n 14 13 2 0\n 15 14 1 0\n 16 15 2 0\n 16 11 1 0\n 17 16 1 0\n 17 8 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":227.14,"logp":2.28,"tpsa":31.92,"ha":17,"hacc":2,"hdon":1,"rots":2,"rings":3,"velec":88,"tags_set":[]},{"id":39929,"smiles":"Cc1[nH]cnc1CN1CCc2ccccc2C1","cmpd_id":10676,"prot_id":85007,"protein_code":"PGN_RS02895PGA-x0051_0A","mol_type":"PR","molecule_protein":"/media/pdbs/PGN_RS02895PGA-x0051_0A_apo_N14PeLY.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 17 19 0 0 0 0 0 0 0 0999 V2000\n 0.3240 9.6360 14.6430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7150 9.1520 14.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9930 7.8240 15.1020 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3240 7.7090 15.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9260 8.8800 15.2060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9240 9.7990 14.9310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2200 11.2620 14.8060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1750 11.8810 13.4730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8320 13.2030 13.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0330 13.3570 12.5510 C 0 0 0 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8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 16 17 2 0\n 3 18 2 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 30 2 0\n 20 1 1 0\n 30 25 1 0\n 17 9 1 0\n 17 12 1 0\nM END\n","name":"selected_mols2","smiles":"O=C(Nc1ccccc1)Nc1ccc(OC(=O)CCc2c[nH]c3ccccc23)nc1","pdb_info":"/media/pdbs/PGN_RS02895PGA-x0103_0A_apo_Jaiw7pc.pdb","compound":15446,"computed_set":"deLinkerKGilcBC","computed_inspirations":[39927,39937],"numerical_scores":{"_id":61126},"text_scores":{}},{"id":61127,"sdf_info":"selected_mols3\n RDKit 3D\n\n 31 34 0 0 0 0 0 0 0 0999 V2000\n 13.8974 12.3399 37.5928 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5228 13.5260 37.8322 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0495 14.7097 37.3515 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8555 15.9684 37.5537 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9201 17.2890 38.3282 S 0 0 0 0 0 6 0 0 0 0 0 0\n 12.9284 17.8463 37.3452 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8696 18.3833 38.7272 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0912 16.6833 39.7924 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7363 17.3689 40.0150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9994 16.6960 41.1361 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6749 15.3505 41.1901 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1207 15.0189 42.3691 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0398 16.1701 43.0561 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4939 16.3547 44.3251 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4875 17.6575 44.8545 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0229 18.7337 44.1129 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5773 18.5190 42.8383 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5654 17.2183 42.3368 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8679 14.7162 36.5996 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2137 13.5152 36.3345 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7341 12.3013 36.8024 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0366 11.0801 36.4844 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6236 9.7810 36.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7890 9.5302 36.7060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8785 8.7795 35.5874 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2179 7.3840 35.5513 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9564 6.6426 34.3878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2227 5.2707 34.3474 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7343 4.6240 35.4748 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9785 5.3486 36.6440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7252 6.7244 36.6851 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 2 0\n 5 7 2 0\n 5 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 2 0\n 3 19 2 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 28 29 2 0\n 29 30 1 0\n 30 31 2 0\n 21 1 1 0\n 31 26 1 0\n 18 10 1 0\n 18 13 1 0\nM END\n","name":"selected_mols3","smiles":"O=C(Nc1ccccc1)Nc1ccc(CS(=O)(=O)CCc2c[nH]c3ccccc23)nc1","pdb_info":"/media/pdbs/PGN_RS02895PGA-x0103_0A_apo_Jaiw7pc.pdb","compound":15447,"computed_set":"deLinkerKGilcBC","computed_inspirations":[39927,39937],"numerical_scores":{"_id":61127},"text_scores":{}},{"id":61128,"sdf_info":"selected_mols4\n RDKit 3D\n\n 30 33 0 0 0 0 0 0 0 0999 V2000\n 13.8403 12.3497 37.5365 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3479 13.5386 37.9644 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8372 14.7356 37.5644 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4652 16.0162 38.0549 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5048 16.9983 38.3686 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7959 16.5120 39.4002 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9775 17.3289 40.1795 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9839 18.5786 40.0213 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1303 16.7007 41.2013 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8331 15.3503 41.2561 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1836 15.0273 42.3878 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0401 16.1848 43.0535 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4498 16.3640 44.3021 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4386 17.6621 44.8442 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0212 18.7383 44.1389 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6197 18.5288 42.8829 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6023 17.2343 42.3616 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7643 14.7582 36.6688 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2185 13.5557 36.2232 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7472 12.3261 36.6465 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1123 11.1111 36.1891 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6574 9.7786 36.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7363 9.5065 36.7624 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9718 8.7608 35.4240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2629 7.3548 35.4957 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0879 6.5588 34.3519 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3181 5.1808 34.4051 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7070 4.5825 35.6057 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8618 5.3612 36.7551 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6406 6.7422 36.7046 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 16 17 2 0\n 3 18 2 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 30 2 0\n 20 1 1 0\n 30 25 1 0\n 17 9 1 0\n 17 12 1 0\nM END\n","name":"selected_mols4","smiles":"O=C(Nc1ccccc1)Nc1ccc(COOC(=O)c2c[nH]c3ccccc23)nc1","pdb_info":"/media/pdbs/PGN_RS02895PGA-x0103_0A_apo_Jaiw7pc.pdb","compound":15448,"computed_set":"deLinkerKGilcBC","computed_inspirations":[39927,39937],"numerical_scores":{"_id":61128},"text_scores":{}},{"id":61129,"sdf_info":"selected_mols5\n RDKit 3D\n\n 30 33 0 0 0 0 0 0 0 0999 V2000\n 13.9903 12.3395 37.2366 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2882 13.4588 37.9515 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4834 14.5578 37.9477 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7954 15.6963 38.8353 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6021 15.5339 39.7903 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1855 16.9777 38.6274 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8122 17.8651 39.7274 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2865 17.8553 39.9296 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8733 16.9925 41.0896 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7748 15.6091 41.1154 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3828 15.1647 42.3282 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2204 16.2661 43.0775 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8073 16.3271 44.4075 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6932 17.5962 45.0022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9933 18.7615 44.2634 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4134 18.6704 42.9246 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5131 17.3987 42.3580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3052 14.5421 37.1864 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9763 13.4048 36.4531 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8031 12.2765 36.4869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4407 11.1229 35.7087 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7643 9.7610 36.0265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3143 9.4710 37.1229 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4509 8.7340 35.0727 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4972 7.3187 35.3245 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7351 6.4443 34.2512 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7382 5.0614 34.4494 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4987 4.5369 35.7217 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2420 5.3954 36.7937 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2303 6.7805 36.5980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 16 17 2 0\n 3 18 2 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 30 2 0\n 20 1 1 0\n 30 25 1 0\n 17 9 1 0\n 17 12 1 0\nM END\n","name":"selected_mols5","smiles":"O=C(Nc1ccccc1)Nc1ccc(C(=O)NCCc2c[nH]c3ccccc23)nc1","pdb_info":"/media/pdbs/PGN_RS02895PGA-x0103_0A_apo_Jaiw7pc.pdb","compound":14129,"computed_set":"deLinkerKGilcBC","computed_inspirations":[39927,39937],"numerical_scores":{"_id":61129},"text_scores":{}},{"id":61130,"sdf_info":"selected_mols6\n RDKit 3D\n\n 30 33 0 0 0 0 0 0 0 0999 V2000\n 14.0575 12.3962 37.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5577 13.5864 37.4991 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8555 14.7496 37.4065 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5182 16.0414 37.8163 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5478 17.0182 38.4184 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2724 18.0837 37.8027 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9079 16.7186 39.6634 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7476 17.4777 40.1336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0531 16.7441 41.2439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7287 15.3962 41.2578 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1441 15.0392 42.4175 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0510 16.1736 43.1308 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4881 16.3285 44.3968 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4821 17.6170 44.9608 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0324 18.7098 44.2553 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5972 18.5255 42.9803 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5886 17.2371 42.4450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5827 14.7327 36.8166 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0451 13.5252 36.3755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7738 12.3344 36.4946 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2272 11.1263 35.9298 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6834 9.7864 36.1674 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3405 9.5049 37.2055 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3694 8.7688 35.2035 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4496 7.3507 35.4309 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6438 6.4947 34.3341 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6656 5.1083 34.5099 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4858 4.5624 35.7825 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2769 5.4028 36.8796 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2502 6.7910 36.7073 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 16 17 2 0\n 3 18 2 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 30 2 0\n 20 1 1 0\n 30 25 1 0\n 17 9 1 0\n 17 12 1 0\nM END\n","name":"selected_mols6","smiles":"O=C(Cc1ccc(NC(=O)Nc2ccccc2)cn1)NCc1c[nH]c2ccccc12","pdb_info":"/media/pdbs/PGN_RS02895PGA-x0103_0A_apo_Jaiw7pc.pdb","compound":14131,"computed_set":"deLinkerKGilcBC","computed_inspirations":[39927,39937],"numerical_scores":{"_id":61130},"text_scores":{}},{"id":61131,"sdf_info":"selected_mols7\n RDKit 3D\n\n 31 34 0 0 0 0 0 0 0 0999 V2000\n 13.9188 12.4137 37.2573 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2282 13.6003 37.8529 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4665 14.7166 37.6648 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7664 15.9396 38.3452 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9588 15.9861 39.7632 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3130 14.9541 40.3953 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6884 17.2575 40.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2246 17.6093 40.4805 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8290 18.5857 39.7900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2573 16.8713 41.3065 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0312 15.5040 41.3002 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3260 15.1105 42.3789 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0954 16.2323 43.0794 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4676 16.3340 44.3183 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3974 17.6052 44.9175 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9686 18.7296 44.2808 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6138 18.5941 43.0379 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6451 17.3266 42.4558 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3578 14.6657 36.8190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0128 13.4626 36.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7768 12.3106 36.4388 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4048 11.1021 35.7519 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7795 9.7578 36.0837 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3392 9.4940 37.1811 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5001 8.7189 35.1321 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5228 7.3032 35.3823 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6873 6.4290 34.2946 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6446 5.0462 34.4809 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4385 4.5202 35.7582 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2594 5.3783 36.8469 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2905 6.7650 36.6624 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 2 0\n 3 19 2 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 28 29 2 0\n 29 30 1 0\n 30 31 2 0\n 21 1 1 0\n 31 26 1 0\n 18 10 1 0\n 18 13 1 0\nM END\n","name":"selected_mols7","smiles":"O=C(CC(=O)c1c[nH]c2ccccc12)Nc1ccc(NC(=O)Nc2ccccc2)cn1","pdb_info":"/media/pdbs/PGN_RS02895PGA-x0103_0A_apo_Jaiw7pc.pdb","compound":15449,"computed_set":"deLinkerKGilcBC","computed_inspirations":[39927,39937],"numerical_scores":{"_id":61131},"text_scores":{}},{"id":61132,"sdf_info":"selected_mols8\n RDKit 3D\n\n 30 33 0 0 0 0 0 0 0 0999 V2000\n 13.8197 12.2785 37.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3156 13.4671 37.9788 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8382 14.6624 37.5354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4061 15.9422 38.0760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6515 16.3913 39.2461 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4488 17.1700 39.1437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8404 17.2666 38.0449 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9128 17.8937 40.3430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1440 17.0059 41.2833 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9876 15.6243 41.2589 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3505 15.1774 42.3614 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0894 16.2726 43.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4616 16.3280 44.3354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3182 17.5882 44.9437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8054 18.7504 44.3058 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4395 18.6634 43.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5590 17.4016 42.4687 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8002 14.6833 36.5998 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2620 13.4828 36.1461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7629 12.2561 36.6031 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1262 11.0440 36.1470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6896 9.7217 36.1026 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7891 9.4630 36.6601 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0017 8.7028 35.3593 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2798 7.2958 35.4461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0766 6.4856 34.3172 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2881 5.1056 34.3879 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6862 4.5203 35.5917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8702 5.3143 36.7265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6685 6.6970 36.6581 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 16 17 2 0\n 3 18 2 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 30 2 0\n 20 1 1 0\n 30 25 1 0\n 17 9 1 0\n 17 12 1 0\nM END\n","name":"selected_mols8","smiles":"O=C(Cc1c[nH]c2ccccc12)NCc1ccc(NC(=O)Nc2ccccc2)cn1","pdb_info":"/media/pdbs/PGN_RS02895PGA-x0103_0A_apo_Jaiw7pc.pdb","compound":14132,"computed_set":"deLinkerKGilcBC","computed_inspirations":[39927,39937],"numerical_scores":{"_id":61132},"text_scores":{}},{"id":61133,"sdf_info":"selected_mols9\n RDKit 3D\n\n 31 34 0 0 0 0 0 0 0 0999 V2000\n 14.1572 12.3265 36.9245 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6025 13.3684 37.6744 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7959 14.4042 38.0371 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3274 15.4195 38.9734 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5373 15.3573 39.3211 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4898 16.4128 39.5734 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1181 17.6109 38.8259 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0818 18.4503 39.5885 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7290 17.7386 39.7579 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6574 16.9286 41.0234 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6886 15.5464 41.1335 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4574 15.1446 42.4000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2614 16.2714 43.1005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9348 16.3754 44.4506 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7335 17.6628 44.9803 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8566 18.8042 44.1567 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1792 18.6690 42.7941 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3803 17.3808 42.2986 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4665 14.4241 37.5837 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9838 13.3588 36.8212 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8158 12.2747 36.5174 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2918 11.1571 35.7808 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6838 9.7931 35.9997 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4164 9.4906 36.9806 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2339 8.7761 35.0915 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3720 7.3641 35.3258 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5763 6.5026 34.2361 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6912 5.1233 34.4356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5875 4.5912 35.7232 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3604 5.4369 36.8119 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2458 6.8171 36.6167 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 2 0\n 3 19 2 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 28 29 2 0\n 29 30 1 0\n 30 31 2 0\n 21 1 1 0\n 31 26 1 0\n 18 10 1 0\n 18 13 1 0\nM END\n","name":"selected_mols9","smiles":"O=C(Nc1ccccc1)Nc1ccc(C(=O)NCCCc2c[nH]c3ccccc23)nc1","pdb_info":"/media/pdbs/PGN_RS02895PGA-x0103_0A_apo_Jaiw7pc.pdb","compound":14130,"computed_set":"deLinkerKGilcBC","computed_inspirations":[39927,39937],"numerical_scores":{"_id":61133},"text_scores":{}},{"id":61134,"sdf_info":"selected_mols10\n RDKit 3D\n\n 30 33 0 0 0 0 0 0 0 0999 V2000\n 14.0383 12.3621 37.1352 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4888 13.5167 37.6959 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7629 14.6681 37.6712 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3313 15.9163 38.2915 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5219 16.3713 39.5085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3679 17.0964 39.0841 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3948 17.5819 39.9643 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8530 18.6909 39.7174 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9535 16.8083 41.1383 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8066 15.4312 41.2125 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3432 15.0478 42.4187 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1653 16.1853 43.1095 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6853 16.3130 44.4123 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5739 17.6085 44.9488 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9413 18.7354 44.1808 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4222 18.5785 42.8681 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5181 17.2820 42.3597 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5128 14.6790 37.0399 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0248 13.5049 36.4659 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7773 12.3226 36.5136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2771 11.1460 35.8488 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6780 9.7905 36.1064 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3227 9.4975 37.1494 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3292 8.7706 35.1567 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4255 7.3544 35.3905 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6407 6.4950 34.3003 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6944 5.1108 34.4874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5255 4.5707 35.7644 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2908 5.4137 36.8535 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2317 6.7994 36.6699 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 16 17 2 0\n 3 18 2 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 30 2 0\n 20 1 1 0\n 30 25 1 0\n 17 9 1 0\n 17 12 1 0\nM END\n","name":"selected_mols10","smiles":"O=C(Nc1ccccc1)Nc1ccc(CCOC(=O)c2c[nH]c3ccccc23)nc1","pdb_info":"/media/pdbs/PGN_RS02895PGA-x0103_0A_apo_Jaiw7pc.pdb","compound":15450,"computed_set":"deLinkerKGilcBC","computed_inspirations":[39927,39937],"numerical_scores":{"_id":61134},"text_scores":{}},{"id":61135,"sdf_info":"selected_mols11\n RDKit 3D\n\n 29 32 0 0 0 0 0 0 0 0999 V2000\n 13.9190 12.4303 37.2507 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2639 13.6282 37.8023 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5224 14.7569 37.6159 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9397 15.9539 38.2259 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2825 17.2207 38.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9978 17.2784 38.9365 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3049 17.4149 40.4360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2429 16.7763 41.2876 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9313 15.4244 41.2944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2215 15.0769 42.3834 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0629 16.2143 43.0781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4362 16.3616 44.3132 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4319 17.6399 44.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0605 18.7265 44.2528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6996 18.5458 43.0125 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6747 17.2713 42.4459 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3722 14.6908 36.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9924 13.4752 36.2559 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7542 12.3221 36.4689 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3640 11.1107 35.7951 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7677 9.7700 36.1082 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3392 9.5048 37.1993 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5025 8.7355 35.1476 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5264 7.3188 35.3936 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7008 6.4470 34.3053 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6593 5.0633 34.4886 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4435 4.5343 35.7629 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2550 5.3899 36.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2857 6.7771 36.6707 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 2 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 2 0\n 3 17 2 0\n 17 18 1 0\n 18 19 2 0\n 19 20 1 0\n 20 21 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 2 0\n 27 28 1 0\n 28 29 2 0\n 19 1 1 0\n 29 24 1 0\n 16 8 1 0\n 16 11 1 0\nM END\n","name":"selected_mols11","smiles":"O=C(Nc1ccccc1)Nc1ccc(OCCCc2c[nH]c3ccccc23)nc1","pdb_info":"/media/pdbs/PGN_RS02895PGA-x0103_0A_apo_Jaiw7pc.pdb","compound":15451,"computed_set":"deLinkerKGilcBC","computed_inspirations":[39927,39937],"numerical_scores":{"_id":61135},"text_scores":{}}],"smileswes6bEf":[{"id":61149,"sdf_info":"0_x0032_0A_-x0103_0A_0f8b01c1fc\n RDKit 3D\n\n 29 32 0 0 0 0 0 0 0 0999 V2000\n 10.4900 11.9260 -2.4400 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1440 13.1080 -2.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8130 13.5340 -3.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9380 14.0920 -1.7980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1290 14.1000 -4.6320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4770 15.4770 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4480 13.9160 -1.5360 C 0 0 1 0 0 0 0 0 0 0 0 0\n 10.5800 14.3240 -4.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3910 14.5020 -5.8060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7120 16.0530 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9410 15.2350 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8060 12.7320 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6230 14.8190 -6.1990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3520 14.9290 -6.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0420 14.5550 -6.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1100 15.8620 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9610 12.9980 -0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0090 15.3920 -8.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6930 15.0150 -7.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2200 12.4460 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6620 15.4300 -8.3820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3820 11.5540 -1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2240 13.0660 0.3650 N 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6530 12.9070 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4870 12.7390 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.2610 12.9360 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.8790 12.6040 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.6500 12.8000 1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.4440 12.6360 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 2 0\n 5 9 1 0\n 6 10 1 0\n 7 11 1 0\n 7 12 1 1\n 8 13 1 0\n 9 14 2 0\n 13 14 1 0\n 9 15 1 0\n 10 16 1 0\n 11 16 1 0\n 12 17 1 0\n 14 18 1 0\n 15 19 2 0\n 17 20 1 0\n 18 21 2 0\n 19 21 1 0\n 20 22 2 0\n 20 23 1 0\n 23 24 1 0\n 24 25 2 0\n 24 26 1 0\n 25 27 1 0\n 26 28 2 0\n 27 29 2 0\n 28 29 1 0\nM END\n","name":"0_x0032_0A_-x0103_0A_0f8b01c1fc","smiles":"O=C(NC[C@@H]1CCCCN1C(=O)Cc1c[nH]c2ccccc12)Nc1ccccc1","pdb_info":"/media/pdbs/0_x0032_0A_-x0103_0A_0f8b01c1fc.holo_minimised_k69BmkT.pdb","compound":15438,"computed_set":"smileswes6bEf","computed_inspirations":[39927,39937],"numerical_scores":{"fragmensteinOld_score":-1.9282844224055438,"LE_score":-0.19985811911000026,"comRMSD_score":0.8907791637204581,"fragmensteinNew_score":0.8324787146311066,"meanSuCosW_score":0.6170180268104539,"maxSuCosW_score":0.6398866063804982,"minSuCosW_score":0.5941494472404096,"sumSuCosW_score":1.2340360536209078,"SA_score":7.991738444954552,"aLogP_score":3.9132000000000025,"hbondD_score":3,"hbondA_score":2,"polarSurfaceArea_score":77.23,"rotableBonds_score":5,"SC_score":4.0860100956278345,"energyPoseVsEnsemble_score":0.6419083159625327,"xcos_score":16.562880782792657,"plipMedianPreser_score":0,"plipTotalNumInteractions_score":4,"_id":61149},"text_scores":{"atomic_mapping":"\"{\\\"2\\\": [[\\\"x0032_0A\\\", 5]], \\\"3\\\": [[\\\"x0032_0A\\\", 6]], \\\"4\\\": [[\\\"x0032_0A\\\", 7]], \\\"5\\\": [[\\\"x0032_0A\\\", 8]], \\\"6\\\": [[\\\"x0032_0A\\\", 9]], \\\"7\\\": [[\\\"x0032_0A\\\", 10]], \\\"8\\\": [[\\\"x0032_0A\\\", 11]], \\\"9\\\": [[\\\"x0032_0A\\\", 12]], \\\"10\\\": [[\\\"x0032_0A\\\", 13]], \\\"11\\\": [[\\\"x0032_0A\\\", 14]], \\\"30\\\": [[\\\"x0032_0A\\\", 4]], \\\"38\\\": [[\\\"x0032_0A\\\", 15]], \\\"19\\\": [[\\\"x0103_0A\\\", 9]], \\\"20\\\": [[\\\"x0103_0A\\\", 1]], \\\"21\\\": [[\\\"x0103_0A\\\", 0]], \\\"22\\\": [[\\\"x0103_0A\\\", 2]], \\\"23\\\": [[\\\"x0103_0A\\\", 3]], \\\"24\\\": [[\\\"x0103_0A\\\", 8]], \\\"25\\\": [[\\\"x0103_0A\\\", 7]], \\\"26\\\": [[\\\"x0103_0A\\\", 6]], \\\"27\\\": [[\\\"x0103_0A\\\", 5]], \\\"28\\\": [[\\\"x0103_0A\\\", 4]], \\\"18\\\": [[\\\"x0103_0A\\\", 11]], \\\"46\\\": [[\\\"x0103_0A\\\", 10]], \\\"0\\\": [[\\\"x0103_0A\\\", 13]], \\\"1\\\": [[\\\"x0103_0A\\\", 12]], \\\"48\\\": [[\\\"x0103_0A\\\", 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