{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"id":19,"title":"PHIPA","project_id":[2],"protein_set":[16673],"template_protein":"/media/pdbs/PHIPA-x9178_1_apo_zdgcIwy.pdb","metadata":null,"zip_archive":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"id":53,"title":"ALAS2A","project_id":[2],"protein_set":[17966],"template_protein":"NOT AVAILABLE","metadata":null,"zip_archive":null},{"id":54,"title":"EPB41L3A","project_id":[2],"protein_set":[18404,18405,18406,18407,18408,18409,18410,18411,18412,18413,18414,18415,18416,18417,18418,18419,18420,18421,18422,18423,18424,18425,18426,18427,18428,18429,18430,18431,18432,18433,18434,18435,18436,18437,18438,18439,18440,18441,18442,18443,18444,18445,18446,18447,18448,18449,18450,18451,18452,18453,18454,18455,18456,18457,18458,18459,18460,18461,18462,18463,18464,18465,18466,18467,18468,18469,18470,18471,18472,18473,18474,18475,18476,18477,18478],"template_protein":"/media/pdbs/EPB41L3A-x0076_1_apo_vcDam7m.pdb","metadata":null,"zip_archive":null},{"id":61,"title":"mArh","project_id":[2],"protein_set":[27310,27319,27311,27320,27312,27321,27313,27322,27314,27315,27323,27324,27316,27325,27317,27326,27318,27362,27336,27349,27333,27369,27338,27352,27337,27364,27340,27354,27343,27341,27355,27346,27332,27345,27329,27356,27347,27370,27348,27358,27350,27365,27359,27360,27361,27377,27366,27367,27368,27373,27375,27371,27330,27376,27374,27379,27380,27378,27382,27384,27331,27339,27383,27328,27334,27385,27351,27405,27391,27398,27413,27406,27399,27392,27407,27400,27393,27386,27408,27401,27394,27388,27409,27395,27402,27410,27389,27396,27403,27390,27411,27397,27404,27412,30017,30015,30016,30040,30021,30063,30023,30041,30024,30054,30025,30042,30026,30027,30070,30043,30028,30055,30029,30044,30031,30064,30032,30046,30033,30056,30034,30047,30035,30036,30080,30048,30038,30057,30039,30049,30050,30065,30051,30053,30058,30059,30078,30061,30071,30062,30066,30068,30069,30072,30073,30076,30074,30079,30083,30081,30085,30084,30087,30086,30088,30018,30019,30020,30077,30113,30101,30105,30118,30109,30128,30093,30123,30114,30119,30102,30097,30106,30089,30110,30124,30115,30120,30107,30111,30090,30125,30121,30116,30103,30094,30098,30112,30091,30108,30126,30095,30099,30104,30092,30117,30096,30100,30122,30127,30022,30030,30037,30045,30052,30060,30067,30075,30082,27327,27335,27344,27353,27363,27372,27381],"template_protein":"/media/pdbs/mArh-x0091_0_B_apo.pdb","metadata":"http://fragalysis.diamond.ac.uk/media/metadata/metadata_DPcMOQA.csv","zip_archive":"http://fragalysis.diamond.ac.uk/media/targets/mArh.zip"},{"id":62,"title":"Mpro","project_id":[2],"protein_set":[30377,30358,30401,30267,30265,30391,30253,30322,30406,30369,30323,30234,30270,30240,30362,30280,30148,30135,30136,30168,30149,30137,30164,30138,30158,30150,30139,30140,30129,30151,30141,30130,30131,30142,30132,30159,30133,30152,30143,30134,30171,30144,30153,30145,30165,30160,30146,30154,30147,30155,30161,30156,30169,30166,30157,30162,30163,30175,30167,30170,30172,30174,30173,30176,30177,30178,30179,30180,30181,30182,30200,30183,30221,30184,30201,30185,30213,30186,30202,30187,30188,30203,30189,30214,30190,30204,30191,30222,30192,30205,30193,30215,30194,30206,30195,30196,30207,30197,30238,30216,30198,30208,30199,30230,30209,30217,30210,30232,30211,30218,30212,30239,30219,30220,30226,30233,30223,30235,30236,30231,30241,30228,30224,30227,30242,30244,30229,30237,30225,30243,30292,30276,30249,30260,30277,30278,30246,30279,30287,30288,30289,30272,30290,30291,30294,30261,30281,30250,30262,30251,30295,30296,30254,30263,30269,30252,30273,30258,30256,30293,30245,30264,30286,30247,30282,30266,30257,30268,30259,30285,30275,30284,30255,30248,30283,30274,30271,30309,30311,30312,30333,30342,30317,30313,30297,30344,30304,30326,30307,30305,30315,30316,30318,30320,30319,30324,30325,30298,30330,30299,30302,30327,30301,30329,30306,30308,30300,30303,30331,30334,30336,30341,30337,30338,30328,30346,30348,30321,30339,30343,30335,30349,30314,30347,30340,30345,30332,30310,30351,30372,30353,30385,30376,30354,30392,30378,30356,30375,30384,30357,30370,30360,30387,30382,30363,30355,30368,30364,30350,30367,30379,30399,30365,30396,30366,30371,30400,30388,30361,30359,30393,30408,30383,30380,30389,30373,30409,30390,30386,30394,30395,30374,30398,30407,30405,30397,30352,30404,30403,30402,30381,30433,30442,30412,30421,30443,30454,30430,30432,30431,30426,30434,30435,30410,30455,30437,30438,30413,30428,30444,30445,30451,30450,30449,30424,30447,30411,30441,30439,30448,30440,30425,30436,30414,30446,30427,30429,30422,30452,30415,30453,30423,30416,30417,30418,30419,30420],"template_protein":"/media/pdbs/Mpro-x11498_0A_apo.pdb","metadata":"http://fragalysis.diamond.ac.uk/media/metadata/metadata.csv","zip_archive":"http://fragalysis.diamond.ac.uk/media/targets/Mpro.zip"}],"mol_group_list":[{"id":237049,"group_type":"MC","mol_id":[27354,27355,27366,27367,27371,27374,27377,27380,27386,27387,27388,27389,27392,27398,27399,27401,27402,27403,27404,27410,27411,27416,27419,27420,27421,27422,27425,27426,27427,27429,27431,27432,27439,27440,27447,27448,27449,27451,27452,27455,30159,30160,30162,30163,30164,30165,30166,30167,30168,30169,30170,30171,30173,30175,30176,30177,30179,30180],"target_id":61,"x_com":-4.479348498659596,"y_com":14.06594105455219,"z_com":0.37727733889365583,"description":"A1 - Adenine Site (XChem)"},{"id":237050,"group_type":"MC","mol_id":[30148,30151,30152],"target_id":61,"x_com":-3.859725040738518,"y_com":13.680952944193976,"z_com":-0.17635093424756906,"description":"A2 - Adenine Site (UCSF)"},{"id":237051,"group_type":"MC","mol_id":[30073,30074,30075,30076,30077,30078,30079,30080,30081,30082,30083,30084,30085,30086,30087,30088,30089,30090,30091,30092,30093,30094,30095,30096,30097,30098,30099,30100,30101,30102,30103,30104,30105,30106,30107,30108,30109,30110,30111,30112,30113,30114,30115,30116,30117,30118,30119,30120,30121,30122,30123,30124,30125,30126,30127,30128,30129,30130,30131,30132,30133,30134,30135,30136,30139,30140,30141,30142,30143],"target_id":61,"x_com":-1.8539498403142078,"y_com":17.21201232963033,"z_com":-5.253835801591691,"description":"A3 - ADP ribose site (PDB)"},{"id":237052,"group_type":"MC","mol_id":[27364,27378,27393,27405,27423,27424,27445,27446,27453,27454,30185,30187,30188],"target_id":61,"x_com":0.11621327273993079,"y_com":10.963634693260673,"z_com":-4.457854129001982,"description":"B1 - Proximal Ribose Site (XChem)"},{"id":237053,"group_type":"MC","mol_id":[27362,27372,27373,27376,27412,27415,27434,27435],"target_id":61,"x_com":-5.430953396681713,"y_com":26.509749488808584,"z_com":-12.584404219650615,"description":"C1 - Catalytic Loop (XChem)"},{"id":237054,"group_type":"MC","mol_id":[27359,27383,27394,27396,27397,27428,27450,30181,30182,30183],"target_id":61,"x_com":1.484605733371136,"y_com":9.015084745741415,"z_com":-9.271029543878287,"description":"D1 - Pyrophosphate loop (XChem)"},{"id":237055,"group_type":"MC","mol_id":[27363,27370,27382,27390,27413,27418,27441],"target_id":61,"x_com":3.7130501949275754,"y_com":22.517464457228545,"z_com":14.794465541326987,"description":"K1 - K90 Site (XChem)"},{"id":237056,"group_type":"MC","mol_id":[30149,30150,30153,30155,30156,30157,30158],"target_id":61,"x_com":2.5141537506571168,"y_com":26.114846684356742,"z_com":15.005704906729166,"description":"K2 - K90 Site (UCSF)"},{"id":237057,"group_type":"MC","mol_id":[27353,27356,27357,27358,27368,27375,27379,27384,27391,27408,27409,27414,27417,27436,27437,27438,27442,27443,27456,30184,30186],"target_id":61,"x_com":6.250483344806771,"y_com":18.037347942822752,"z_com":7.949220139227515,"description":"S1 - Surface (XChem)"},{"id":237058,"group_type":"MC","mol_id":[30146,30147,30154],"target_id":61,"x_com":7.3008661307609275,"y_com":17.748704624323484,"z_com":1.5449252652000094,"description":"S2 - Surface (UCSF)"},{"id":237059,"group_type":"MC","mol_id":[30137,30138,30144,30145],"target_id":61,"x_com":6.749878784381892,"y_com":32.17871828257014,"z_com":2.1773687268298025,"description":"S3 - Surface (PDB)"},{"id":237060,"group_type":"MC","mol_id":[27360,27361,27365,27369,27381,27395,27406,27407,27433,27444,30161,30172,30174,30178],"target_id":61,"x_com":9.387423953933807,"y_com":24.78420076118892,"z_com":1.224084033836667,"description":"X1 - Xtal contact (XChem)"}],"molecule_list":[{"id":30137,"smiles":"OS(O)(O)CCNC1CCCCC1","cmpd_id":5066,"prot_id":30079,"protein_code":"6VXS_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/6VXS_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n 9.3980 33.9480 8.8570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0010 34.3150 8.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1220 35.5150 8.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9480 36.4280 9.2010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2770 37.0300 9.6190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4540 36.2370 9.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2070 34.7410 9.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2860 32.5170 9.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8660 29.6600 9.7010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6280 31.8150 9.0020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5200 29.4870 8.9400 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0310 30.4500 11.1240 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5300 30.1850 9.6830 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7 1 1 0\n 1 8 1 0\n 7 2 1 0\n 7 6 1 0\n 8 10 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 10 13 1 0\n 13 9 1 0\n 13 11 1 0\n 13 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":209.11,"logp":2.13,"tpsa":72.72,"ha":13,"hacc":4,"hdon":4,"rots":4,"rings":1,"velec":80},{"id":30138,"smiles":"OS(O)(O)CCNC1CCCCC1","cmpd_id":5066,"prot_id":30080,"protein_code":"6VXS_0_B","mol_type":"PR","molecule_protein":"/media/pdbs/6VXS_0_B_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n 9.2970 33.5020 9.0960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1100 35.5410 9.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2400 36.7080 9.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9600 36.2130 8.7550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2680 35.2880 7.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1340 34.1110 8.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4170 34.6060 8.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7990 32.6790 7.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5310 29.6770 9.8610 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9120 31.7400 8.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2680 29.8000 8.8810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8720 31.2240 10.7770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3700 30.4530 9.5290 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7 1 1 0\n 1 8 1 0\n 7 2 1 0\n 7 6 1 0\n 8 10 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 10 13 1 0\n 13 9 1 0\n 13 11 1 0\n 13 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":209.11,"logp":2.13,"tpsa":72.72,"ha":13,"hacc":4,"hdon":4,"rots":4,"rings":1,"velec":80},{"id":30144,"smiles":"OCCN1CCN(CCS(O)(O)O)CC1","cmpd_id":5063,"prot_id":30086,"protein_code":"6YWK_1_E","mol_type":"PR","molecule_protein":"/media/pdbs/6YWK_1_E_apo.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 4.3550 38.1040 -3.5790 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2660 34.6600 -7.1550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9250 37.4410 -2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9230 36.8850 -7.6050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2040 38.1460 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4390 35.3360 -6.4420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4130 39.1380 -2.9180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4540 40.2390 -2.8610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1690 39.5980 -3.3910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7490 39.3630 -3.5250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7620 39.9590 -2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0800 39.8130 -3.0980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0160 37.7520 -4.9180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4710 36.2680 -5.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0330 35.7860 -6.6080 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 1 0\n 1 9 1 0\n 1 13 1 0\n 3 5 1 0\n 9 8 1 0\n 13 14 1 0\n 15 2 1 0\n 15 4 1 0\n 15 6 1 0\n 15 14 1 0\n 5 7 1 0\n 7 8 1 0\n 7 10 1 0\n 10 11 1 0\n 11 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":240.11,"logp":-0.18,"tpsa":87.4,"ha":15,"hacc":6,"hdon":4,"rots":5,"rings":1,"velec":92},{"id":30145,"smiles":"OCCN1CCN(CCS(O)(O)O)CC1","cmpd_id":5063,"prot_id":30087,"protein_code":"6YWK_2_C","mol_type":"PR","molecule_protein":"/media/pdbs/6YWK_2_C_apo.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 5.8670 38.2240 -3.9270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5500 36.3880 -7.8520 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2720 39.6280 -3.5610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9640 35.0120 -5.8630 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 40.3490 -2.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0050 34.6730 -7.3000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2930 39.6470 -1.9010 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5390 38.2110 -1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8850 37.5140 -3.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8780 40.1020 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0980 41.5850 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9760 42.3610 -0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5650 38.0760 -5.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9600 36.6910 -5.7500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9150 35.6650 -6.7210 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 1 0\n 1 9 1 0\n 1 13 1 0\n 3 5 1 0\n 9 8 1 0\n 13 14 1 0\n 15 2 1 0\n 15 4 1 0\n 15 6 1 0\n 15 14 1 0\n 5 7 1 0\n 7 8 1 0\n 7 10 1 0\n 10 11 1 0\n 11 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":240.11,"logp":-0.18,"tpsa":87.4,"ha":15,"hacc":6,"hdon":4,"rots":5,"rings":1,"velec":92}],"cached_mol_lists":{"237049":[{"id":27354,"smiles":"COc1ccc(NC(=O)Nc2cccs2)cn1","cmpd_id":718,"prot_id":27311,"protein_code":"mArh-x0104_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0104_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -6.6350 14.9300 2.8150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4650 14.9390 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8580 14.8840 -2.3400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2290 14.8530 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0910 14.9550 4.6330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9010 15.1680 2.4860 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6060 14.7660 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3360 14.9030 -0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0640 14.7060 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1680 14.7910 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9370 15.0280 3.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2910 14.9890 5.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3760 15.1250 6.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7580 15.0930 7.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.6410 14.9480 6.1430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8110 14.8750 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.8730 14.8370 4.6140 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 10 1 0\n 1 11 1 0\n 10 9 2 0\n 10 16 1 0\n 11 5 1 0\n 11 6 2 0\n 2 3 1 0\n 3 4 1 0\n 4 7 2 0\n 4 8 1 0\n 7 9 1 0\n 8 16 2 0\n 5 12 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 17 15 1 0\n 14 15 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":249.06,"logp":2.8,"tpsa":63.25,"ha":17,"hacc":4,"hdon":2,"rots":3,"rings":2,"velec":88},{"id":27355,"smiles":"O=C(Nc1ccccc1)Nc1cccnc1","cmpd_id":3840,"prot_id":27312,"protein_code":"mArh-x0128_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0128_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -6.4860 14.8670 2.6480 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7160 15.2410 3.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6490 15.5340 2.3620 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0220 14.8880 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7640 15.2740 4.4740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8930 14.7550 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9220 18.0440 5.6860 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4150 14.8580 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0680 15.0570 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2020 15.1870 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6690 15.1120 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5830 16.0710 5.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7890 15.6790 6.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5540 16.4790 7.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0970 17.6460 6.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1670 17.2690 4.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 2 3 2 0\n 2 5 1 0\n 4 6 2 0\n 4 11 1 0\n 5 12 1 0\n 6 8 1 0\n 11 10 2 0\n 12 13 1 0\n 12 16 2 0\n 8 9 2 0\n 7 15 2 0\n 7 16 1 0\n 15 14 1 0\n 9 10 1 0\n 13 14 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":213.09,"logp":2.74,"tpsa":57.51,"ha":16,"hacc":2,"hdon":2,"rots":2,"rings":2,"velec":80},{"id":27366,"smiles":"OCC1CCN(c2ncccn2)CC1","cmpd_id":131,"prot_id":27323,"protein_code":"mArh-x0282_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0282_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 15 0 0 0 0 0 0 0 0999 V2000\n -3.3630 14.5800 0.5760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4740 13.9400 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5270 14.5460 0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2320 14.8020 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5170 14.5960 -0.8240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5280 15.1610 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2780 14.5230 1.5790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2560 14.3610 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0070 14.2400 1.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2870 15.0370 2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0050 14.6170 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1830 14.4730 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6500 14.4170 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0440 14.4260 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 8 1 0\n 1 9 1 0\n 1 11 1 0\n 8 6 1 0\n 9 10 1 0\n 11 5 2 0\n 11 7 1 0\n 2 3 1 0\n 4 2 1 0\n 4 6 1 0\n 4 10 1 0\n 5 12 1 0\n 12 13 2 0\n 7 14 2 0\n 14 13 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":193.12,"logp":0.69,"tpsa":49.25,"ha":14,"hacc":4,"hdon":1,"rots":2,"rings":2,"velec":76},{"id":27367,"smiles":"CNCC(=O)Nc1cc(C)ccn1","cmpd_id":3949,"prot_id":27324,"protein_code":"mArh-x0290_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0290_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n -7.6150 13.7870 1.2440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5090 14.8130 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3960 14.2090 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4350 14.3630 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0580 14.7030 1.5350 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2480 14.4170 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7130 14.5770 1.7490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7880 14.6840 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6890 14.7420 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4350 14.6820 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2910 14.6460 -2.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3250 14.6060 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5060 14.5480 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 4 6 1 0\n 3 6 2 0\n 6 5 1 0\n 5 8 1 0\n 8 7 2 0\n 8 9 1 0\n 7 13 1 0\n 13 12 2 0\n 9 10 2 0\n 10 11 1 0\n 10 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":179.11,"logp":1.2,"tpsa":57.51,"ha":13,"hacc":3,"hdon":2,"rots":3,"rings":1,"velec":70},{"id":27371,"smiles":"O=C(NCc1nc2ccccc2[nH]1)c1ccco1","cmpd_id":419,"prot_id":27328,"protein_code":"mArh-x0371_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0371_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 18 20 0 0 0 0 0 0 0 0999 V2000\n -8.2600 14.3580 2.9620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8550 15.3730 3.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5320 16.2150 3.0030 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3660 14.1990 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9210 14.6510 1.5000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9520 14.4460 5.6460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0820 14.5610 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9900 14.8090 -0.4470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0060 14.9720 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6260 15.1330 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9370 15.3550 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6070 15.4370 -1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9840 15.3050 -1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6640 15.0660 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6890 15.4230 5.0510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1610 16.2740 5.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7110 15.7940 7.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9970 14.7050 6.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 2 3 2 0\n 2 15 1 0\n 4 7 1 0\n 15 6 1 0\n 15 16 2 0\n 7 5 2 0\n 7 8 1 0\n 5 9 1 0\n 9 10 2 0\n 9 14 1 0\n 6 18 1 0\n 18 17 2 0\n 8 14 1 0\n 14 13 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 16 17 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":241.09,"logp":2.09,"tpsa":70.92,"ha":18,"hacc":3,"hdon":2,"rots":3,"rings":3,"velec":90},{"id":27374,"smiles":"NC(=O)c1c[nH]c(C2CC2)n1","cmpd_id":512,"prot_id":27331,"protein_code":"mArh-x0421_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0421_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n -3.7050 15.0780 -2.9380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9080 14.8950 -1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6770 14.8000 -1.9950 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5530 14.9170 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9100 14.9310 1.6130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9430 14.9440 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9330 14.8790 -0.3780 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0790 14.8890 0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3450 14.8130 1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6640 14.8940 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2270 13.6070 1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 6 2 0\n 4 7 1 0\n 6 5 1 0\n 7 8 2 0\n 5 8 1 0\n 9 8 1 0\n 9 10 1 0\n 9 11 1 0\n 10 11 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":151.07,"logp":0.39,"tpsa":71.77,"ha":11,"hacc":2,"hdon":2,"rots":2,"rings":2,"velec":58},{"id":27377,"smiles":"CS(=O)(=O)Cc1nc2ccccc2[nH]1","cmpd_id":3854,"prot_id":27334,"protein_code":"mArh-x0438_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0438_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 15 0 0 0 0 0 0 0 0999 V2000\n -7.1640 14.7430 -0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2860 15.6110 3.8620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6270 14.7950 3.0570 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6170 14.0650 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1330 14.3920 1.6160 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4870 16.5300 1.7390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3060 14.4050 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8010 14.9700 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0660 15.3330 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6870 15.4350 -1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0510 15.2100 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7770 14.8680 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1470 14.7450 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3990 15.3340 2.5330 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 7 2 0\n 1 8 1 0\n 7 4 1 0\n 7 5 1 0\n 8 9 2 0\n 8 13 1 0\n 14 2 1 0\n 14 3 2 0\n 14 4 1 0\n 14 6 2 0\n 5 13 1 0\n 13 12 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":210.05,"logp":1.11,"tpsa":62.82,"ha":14,"hacc":3,"hdon":1,"rots":2,"rings":2,"velec":74},{"id":27380,"smiles":"CC(C)C(=O)NCc1nc2ccccc2[nH]1","cmpd_id":3953,"prot_id":27337,"protein_code":"mArh-x0471_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0471_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -8.7810 13.9780 2.7690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1550 13.5930 5.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2050 16.0600 3.5060 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8740 14.3350 5.1890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2190 14.8490 -0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5780 15.4750 6.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3700 14.6380 1.5950 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9650 14.8750 3.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8600 14.3420 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4780 14.6130 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8370 15.0340 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0000 15.3020 -1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6430 15.4630 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1230 15.3550 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9470 15.0760 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3010 14.9140 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 8 1 0\n 1 9 1 0\n 8 3 2 0\n 8 4 1 0\n 9 10 1 0\n 4 2 1 0\n 4 6 1 0\n 5 10 2 0\n 5 11 1 0\n 10 7 1 0\n 11 12 2 0\n 11 16 1 0\n 7 16 1 0\n 16 15 2 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":217.12,"logp":2.68,"tpsa":61.27,"ha":16,"hacc":2,"hdon":2,"rots":3,"rings":2,"velec":84},{"id":27386,"smiles":"COc1ccc2sc(N)nc2c1","cmpd_id":195,"prot_id":27343,"protein_code":"mArh-x0574_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0574_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 12 13 0 0 0 0 0 0 0 0999 V2000\n 0.4840 13.9130 1.7450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8630 14.7100 2.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5290 14.8890 1.0890 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2090 14.8320 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7860 14.2920 2.0030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9270 15.0450 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6200 15.0740 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6050 14.8440 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6930 14.2940 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8880 14.5950 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2040 14.6020 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8950 14.7070 -0.4120 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 9 1 0\n 9 5 2 0\n 9 12 1 0\n 2 3 1 0\n 3 4 1 0\n 4 6 2 0\n 4 11 1 0\n 6 7 1 0\n 11 10 2 0\n 5 10 1 0\n 10 8 1 0\n 7 8 2 0\n 8 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":180.04,"logp":1.72,"tpsa":48.87,"ha":12,"hacc":3,"hdon":2,"rots":1,"rings":2,"velec":62},{"id":27387,"smiles":"NC(=O)c1cnc(C(F)(F)F)nc1","cmpd_id":198,"prot_id":27344,"protein_code":"mArh-x0587_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0587_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n -7.7990 15.1070 4.0960 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2660 15.0130 2.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4700 15.1320 2.5820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2760 14.8000 1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9920 14.8130 0.9810 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9050 14.8680 1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8000 14.5730 -0.6010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5140 14.6730 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6640 14.6360 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5650 14.6380 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3430 15.0100 -1.0960 F 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4480 13.4300 -1.9250 F 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9600 15.4440 -2.3930 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 6 2 0\n 4 9 1 0\n 6 5 1 0\n 9 7 2 0\n 5 8 2 0\n 8 7 1 0\n 8 10 1 0\n 10 11 1 0\n 10 12 1 0\n 10 13 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":191.03,"logp":0.59,"tpsa":68.87,"ha":13,"hacc":3,"hdon":1,"rots":1,"rings":1,"velec":70},{"id":27388,"smiles":"CNC(=O)c1ccc(S(N)(=O)=O)cc1","cmpd_id":250,"prot_id":27345,"protein_code":"mArh-x0591_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0591_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 14 0 0 0 0 0 0 0 0999 V2000\n -5.8310 14.5730 0.8250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7360 14.5730 1.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4550 14.8430 -0.6940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2620 14.7340 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1300 15.6240 -4.7620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8430 13.2890 -5.0680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2280 14.7870 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0790 15.1270 -6.1700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5580 15.3930 -2.7020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6830 15.3610 -3.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4640 14.7160 -3.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1080 14.1260 -2.4310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9900 14.1750 -1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3690 14.6260 -5.0230 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 4 3 2 0\n 4 7 1 0\n 7 9 2 0\n 7 13 1 0\n 14 5 1 0\n 14 6 2 0\n 14 8 2 0\n 14 11 1 0\n 9 10 1 0\n 13 12 2 0\n 10 11 2 0\n 11 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":214.04,"logp":-0.31,"tpsa":89.26,"ha":14,"hacc":3,"hdon":2,"rots":2,"rings":1,"velec":76},{"id":27389,"smiles":"NC(=O)c1cnn(CCO)c1","cmpd_id":3954,"prot_id":27346,"protein_code":"mArh-x0592_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0592_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n -2.7960 14.9100 1.1250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2790 14.8360 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5860 14.8030 -1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7450 14.8000 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8240 14.9760 -1.1360 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3640 15.1080 3.0660 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5320 15.0020 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8820 14.7270 0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1820 14.6030 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0340 14.1320 2.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6630 14.6200 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 7 1 0\n 4 11 2 0\n 7 5 2 0\n 11 8 1 0\n 5 8 1 0\n 8 9 1 0\n 6 10 1 0\n 10 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":155.07,"logp":-1.03,"tpsa":81.14,"ha":11,"hacc":4,"hdon":2,"rots":3,"rings":1,"velec":60},{"id":27392,"smiles":"CCC(=O)Nc1nc(C)cs1","cmpd_id":282,"prot_id":27349,"protein_code":"mArh-x0626_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0626_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n -4.9620 14.6560 1.2970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6020 14.4720 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2450 14.8410 -0.5800 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3290 14.4730 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6350 14.6490 1.4030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1470 14.6770 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7310 14.7060 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5230 14.7350 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1610 14.6220 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8060 14.8640 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5080 14.8580 -1.0200 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 6 1 0\n 1 7 1 0\n 6 3 2 0\n 6 4 1 0\n 7 5 2 0\n 7 11 1 0\n 2 4 1 0\n 5 8 1 0\n 8 9 1 0\n 8 10 2 0\n 11 10 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":170.05,"logp":2.45,"tpsa":45.48,"ha":11,"hacc":3,"hdon":1,"rots":2,"rings":1,"velec":60},{"id":27398,"smiles":"NC(=O)[C@H]1CCCn2ccnc21","cmpd_id":3958,"prot_id":27355,"protein_code":"mArh-x0681_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0681_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 12 13 0 0 0 0 0 0 0 0999 V2000\n -4.5020 15.4790 -2.1400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4340 14.8020 -1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5150 14.4900 -2.5190 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4870 14.3420 -0.3200 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.5230 13.3620 0.7170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8330 15.5300 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9410 12.5980 -1.2700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2540 15.0450 1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5070 14.1900 1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4910 12.4720 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1320 12.0290 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6220 13.4110 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 4 2 1 6\n 4 6 1 0\n 4 12 1 0\n 6 8 1 0\n 12 5 1 0\n 12 7 2 0\n 5 9 1 0\n 5 10 1 0\n 9 8 1 0\n 10 11 2 0\n 7 11 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":165.09,"logp":0.25,"tpsa":60.91,"ha":12,"hacc":3,"hdon":1,"rots":1,"rings":2,"velec":64},{"id":27399,"smiles":"CCNc1ccc(C#N)cn1","cmpd_id":3834,"prot_id":27356,"protein_code":"mArh-x0685_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0685_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n -5.9660 14.9770 2.7470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8850 13.4690 3.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4100 14.9010 2.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2010 15.1610 -3.3030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3600 14.9110 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1500 14.8640 0.4480 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9640 14.9790 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3840 15.0170 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1900 14.9920 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6180 15.0840 -2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5680 14.9050 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 1 0\n 1 5 1 0\n 3 2 1 0\n 5 6 2 0\n 5 7 1 0\n 4 10 3 0\n 10 9 1 0\n 6 11 1 0\n 7 8 2 0\n 11 9 2 0\n 8 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":147.08,"logp":1.39,"tpsa":48.71,"ha":11,"hacc":3,"hdon":1,"rots":2,"rings":1,"velec":56},{"id":27401,"smiles":"CNc1ncccn1","cmpd_id":298,"prot_id":27358,"protein_code":"mArh-x0689_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0689_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -3.4300 14.9900 1.6770 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7130 15.2220 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2800 14.7730 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1830 14.5780 1.7890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0270 14.4650 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3190 14.8150 -0.3260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0620 14.5080 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1330 14.6730 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 4 2 0\n 3 6 1 0\n 4 5 1 0\n 6 8 2 0\n 5 7 2 0\n 7 8 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":109.06,"logp":0.52,"tpsa":37.81,"ha":8,"hacc":3,"hdon":1,"rots":1,"rings":1,"velec":42},{"id":27402,"smiles":"CS(=O)(=O)Nc1ccc(C(N)=O)cc1","cmpd_id":98,"prot_id":27359,"protein_code":"mArh-x0711_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0711_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 14 0 0 0 0 0 0 0 0999 V2000\n -1.6110 15.1660 -2.5640 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4270 12.9330 -4.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3090 14.8530 -4.0480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8220 14.8760 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4090 14.5330 1.6630 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0890 13.4570 -2.0280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7970 14.6290 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5550 14.6920 -0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9770 14.5500 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2010 14.7070 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2230 14.9410 -1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0470 15.0170 -2.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4830 14.6390 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5170 14.1120 -3.1460 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 1 14 1 0\n 4 7 2 0\n 4 12 1 0\n 14 2 1 0\n 14 3 2 0\n 14 6 2 0\n 7 9 1 0\n 12 11 2 0\n 5 13 1 0\n 13 8 2 0\n 13 10 1 0\n 9 10 2 0\n 10 11 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":214.04,"logp":0.16,"tpsa":89.26,"ha":14,"hacc":3,"hdon":2,"rots":3,"rings":1,"velec":76},{"id":27403,"smiles":"Cc1nn(C)c(C)c1CC(N)=O","cmpd_id":3959,"prot_id":27360,"protein_code":"mArh-x0722_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0722_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 12 12 0 0 0 0 0 0 0 0999 V2000\n -2.5010 14.8780 2.0250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8120 15.5740 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1010 15.2400 -0.9550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6770 15.1570 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6750 14.6600 0.9710 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2660 14.3920 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9500 13.5130 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3180 14.7670 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7150 14.5140 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6310 15.0990 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7300 15.4370 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0300 14.7130 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 2 0\n 1 5 1 0\n 4 2 1 0\n 4 10 1 0\n 5 6 1 0\n 5 8 1 0\n 3 12 2 0\n 12 7 1 0\n 12 11 1 0\n 10 8 2 0\n 10 11 1 0\n 8 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":167.11,"logp":0.06,"tpsa":60.91,"ha":12,"hacc":3,"hdon":1,"rots":2,"rings":1,"velec":66},{"id":27404,"smiles":"CNCc1cnn(-c2ccccc2)c1","cmpd_id":99,"prot_id":27361,"protein_code":"mArh-x0724_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0724_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 15 0 0 0 0 0 0 0 0999 V2000\n -8.3150 13.8140 4.4210 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9830 13.9420 5.7200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3140 15.0840 3.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4020 14.6460 0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6970 14.9010 2.3530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2000 14.7130 0.7590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2970 14.7560 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3510 14.8630 2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9840 14.6380 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7870 14.9270 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6330 15.0220 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6750 14.8230 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8670 14.5300 -2.1000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0250 14.4190 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 5 1 0\n 5 7 1 0\n 5 8 2 0\n 4 6 1 0\n 4 7 2 0\n 6 8 1 0\n 6 9 1 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 14 13 2 0\n 11 12 2 0\n 12 13 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":187.11,"logp":1.59,"tpsa":29.85,"ha":14,"hacc":3,"hdon":1,"rots":3,"rings":2,"velec":72},{"id":27410,"smiles":"CC(=O)N1[C@H]2CC[C@@H]1Cc1ncccc12","cmpd_id":3963,"prot_id":27367,"protein_code":"mArh-x0742_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0742_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 15 17 0 0 0 0 0 0 0 0999 V2000\n -4.6040 13.5170 -0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2720 12.3960 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9310 11.7730 -1.5860 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7400 14.3400 0.9950 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1000 14.1340 1.7890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5350 14.0830 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2540 14.1460 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3160 14.1770 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1100 14.1880 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0820 14.1820 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0370 14.1630 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6280 14.1770 -1.0840 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1160 15.6270 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7110 15.7590 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3980 11.9460 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 1 12 1 0\n 2 3 2 0\n 2 15 1 0\n 4 6 1 1\n 4 14 1 0\n 12 8 1 0\n 12 13 1 1\n 6 7 1 0\n 14 13 1 0\n 5 7 2 0\n 5 11 1 0\n 7 8 1 0\n 11 10 2 0\n 8 9 2 0\n 9 10 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":202.11,"logp":1.69,"tpsa":33.2,"ha":15,"hacc":2,"hdon":0,"rots":0,"rings":3,"velec":78},{"id":27411,"smiles":"O=C(O)[C@@H]1CCC[C@@H]1c1ccsc1","cmpd_id":3964,"prot_id":27368,"protein_code":"mArh-x0766_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0766_0_A_apo.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 0.4380 12.2410 -2.7650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2220 12.7920 -1.8830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1530 13.0960 -3.9680 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0080 11.1310 -2.6740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4320 13.4190 -4.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7730 14.8520 -4.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6640 15.3910 -3.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5380 14.4670 -3.7200 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5410 14.5190 -2.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8950 14.4350 -2.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3220 15.0060 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2160 14.8280 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7400 14.7770 -1.3110 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 3 1 1 1\n 1 4 1 0\n 3 5 1 0\n 3 8 1 0\n 5 6 1 0\n 8 7 1 0\n 8 9 1 1\n 6 7 1 0\n 9 10 2 0\n 9 12 1 0\n 10 13 1 0\n 12 11 2 0\n 13 11 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":196.06,"logp":2.72,"tpsa":37.3,"ha":13,"hacc":2,"hdon":1,"rots":2,"rings":2,"velec":70},{"id":27416,"smiles":"COc1cccc([C@H]2CCOC[C@H]2C(=O)O)c1","cmpd_id":3968,"prot_id":27373,"protein_code":"mArh-x0805_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0805_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -4.3450 15.4970 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1810 15.5290 -0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1110 14.6970 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4370 14.1500 -4.2120 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9380 14.8200 -2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2630 10.9150 -2.8150 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7200 14.0210 -3.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9680 12.7430 -1.8240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6830 13.0880 -3.5230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8520 12.9660 -2.7890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0820 13.7800 -1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4570 14.1750 -4.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4350 15.3210 -3.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7160 15.3860 -4.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6690 13.0760 -4.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3270 12.8410 -4.1280 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5560 12.1700 -2.8000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 5 2 0\n 3 11 1 0\n 5 7 1 0\n 11 10 2 0\n 4 14 1 0\n 4 15 1 0\n 14 13 1 0\n 15 16 1 0\n 7 9 2 0\n 12 7 1 1\n 6 17 1 0\n 17 8 2 0\n 16 17 1 1\n 9 10 1 0\n 12 13 1 0\n 12 16 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":236.1,"logp":1.9,"tpsa":55.76,"ha":17,"hacc":3,"hdon":1,"rots":3,"rings":2,"velec":92},{"id":27419,"smiles":"O=c1cc(I)cc[nH]1","cmpd_id":3971,"prot_id":27376,"protein_code":"mArh-x0837_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0837_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -5.6900 14.9880 1.3610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3290 14.9030 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5630 14.7800 0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4840 14.9030 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1620 14.9320 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5380 15.0010 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3460 15.0360 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9930 14.7860 -2.5870 I 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 7 1 0\n 2 3 2 0\n 2 4 1 0\n 7 6 2 0\n 4 5 2 0\n 5 6 1 0\n 5 8 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":220.93,"logp":0.98,"tpsa":32.86,"ha":8,"hacc":1,"hdon":1,"rots":0,"rings":1,"velec":42},{"id":27420,"smiles":"O=c1cc(Br)cc[nH]1","cmpd_id":3972,"prot_id":27377,"protein_code":"mArh-x0844_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0844_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -5.7750 14.8860 1.1520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3900 14.9090 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6270 14.8810 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5350 14.9920 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1960 15.0200 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6000 15.0250 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4300 14.9600 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0840 14.9390 -2.5360 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 7 1 0\n 2 3 2 0\n 2 4 1 0\n 7 6 2 0\n 4 5 2 0\n 5 6 1 0\n 5 8 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":172.95,"logp":1.14,"tpsa":32.86,"ha":8,"hacc":1,"hdon":1,"rots":0,"rings":1,"velec":42},{"id":27421,"smiles":"Brc1ccnc2ncccc12","cmpd_id":3973,"prot_id":27378,"protein_code":"mArh-x0849_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0849_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n -3.2530 15.0620 1.9700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3700 15.2660 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5010 15.4110 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9870 14.6590 1.9300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3810 15.3090 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1260 14.8950 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1450 14.5600 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2490 14.6660 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8790 14.8680 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1250 14.9910 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4600 15.5310 -2.6360 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 2 0\n 1 6 1 0\n 5 3 1 0\n 6 4 2 0\n 6 10 1 0\n 2 3 2 0\n 2 10 1 0\n 2 11 1 0\n 10 9 2 0\n 4 7 1 0\n 7 8 2 0\n 8 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":207.96,"logp":2.39,"tpsa":25.78,"ha":11,"hacc":2,"hdon":0,"rots":0,"rings":2,"velec":54},{"id":27422,"smiles":"N#Cc1cc(Br)ccc1O","cmpd_id":3974,"prot_id":27379,"protein_code":"mArh-x0852_0_B","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0852_0_B_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n -9.5480 17.6680 7.2020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3650 15.3460 4.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6860 14.8960 5.9260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1890 16.4790 4.9390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3690 17.1300 6.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8810 16.9420 3.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7550 16.2610 2.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9690 15.1310 2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2680 14.6800 3.6210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6110 16.9560 1.0870 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 3 0\n 5 4 1 0\n 2 3 1 0\n 2 4 2 0\n 2 9 1 0\n 4 6 1 0\n 9 8 2 0\n 6 7 2 0\n 7 8 1 0\n 7 10 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":196.95,"logp":2.03,"tpsa":44.02,"ha":10,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":50},{"id":27425,"smiles":"O=C1CNC(=O)N1","cmpd_id":3977,"prot_id":27382,"protein_code":"mArh-x0895_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0895_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -4.5360 15.3280 0.6820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4010 14.6850 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3540 14.3650 1.8250 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7170 15.1660 1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5960 14.6590 -0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3140 15.1360 -1.5770 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8710 15.0430 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 1 7 1 0\n 4 2 1 0\n 7 5 1 0\n 7 6 2 0\n 2 3 2 0\n 2 5 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":100.03,"logp":-1.17,"tpsa":58.2,"ha":7,"hacc":2,"hdon":2,"rots":0,"rings":1,"velec":38},{"id":27426,"smiles":"O=C1CNC(=O)N1","cmpd_id":3977,"prot_id":27383,"protein_code":"mArh-x0895_1_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0895_1_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -4.4730 14.8990 -0.5790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6400 14.8150 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5200 14.7150 1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0310 14.9750 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8110 14.7280 1.5030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0850 14.7100 1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9110 14.7710 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 1 7 1 0\n 4 2 1 0\n 7 5 1 0\n 7 6 2 0\n 2 3 2 0\n 2 5 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":100.03,"logp":-1.17,"tpsa":58.2,"ha":7,"hacc":2,"hdon":2,"rots":0,"rings":1,"velec":38},{"id":27427,"smiles":"O=C1CCCN1","cmpd_id":3978,"prot_id":27384,"protein_code":"mArh-x0900_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0900_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n -4.7660 15.1090 -1.0570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8820 14.9740 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0230 15.0060 -0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5280 14.7780 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0890 15.2490 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5570 15.1450 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 6 1 0\n 2 3 2 0\n 2 4 1 0\n 6 5 1 0\n 4 5 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":85.05,"logp":-0.1,"tpsa":29.1,"ha":6,"hacc":1,"hdon":1,"rots":0,"rings":1,"velec":34},{"id":27429,"smiles":"Oc1ccccn1","cmpd_id":1605,"prot_id":27386,"protein_code":"mArh-x0905_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0905_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -5.3530 15.0950 0.7230 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7900 15.1140 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0970 15.0090 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9420 15.1980 -1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5770 15.2370 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1040 15.1880 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0200 15.1240 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 1 7 1 0\n 2 3 1 0\n 2 4 1 0\n 7 6 2 0\n 4 5 2 0\n 5 6 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":95.04,"logp":0.79,"tpsa":33.12,"ha":7,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":36},{"id":27431,"smiles":"Nc1nnc[nH]1","cmpd_id":3979,"prot_id":27388,"protein_code":"mArh-x0910_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0910_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n -2.5990 14.8040 -1.6450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7720 14.8660 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0800 14.7880 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1140 15.0430 0.6780 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9420 14.9930 1.4290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4240 14.7090 -0.7130 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 2 0\n 2 6 1 0\n 4 5 1 0\n 6 3 1 0\n 3 5 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":84.04,"logp":-0.61,"tpsa":67.59,"ha":6,"hacc":3,"hdon":2,"rots":0,"rings":1,"velec":32},{"id":27432,"smiles":"Nc1nnc[nH]1","cmpd_id":3979,"prot_id":27389,"protein_code":"mArh-x0910_1_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0910_1_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n -7.7580 14.0270 1.2610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7780 14.6790 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8770 15.7070 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7820 15.0550 -0.6740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5810 15.7160 -0.9200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6100 15.0710 1.2210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 2 0\n 2 6 1 0\n 4 5 1 0\n 6 3 1 0\n 3 5 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":84.04,"logp":-0.61,"tpsa":67.59,"ha":6,"hacc":3,"hdon":2,"rots":0,"rings":1,"velec":32},{"id":27439,"smiles":"O=c1cccn[nH]1","cmpd_id":3981,"prot_id":27396,"protein_code":"mArh-x0926_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0926_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -3.3320 15.2510 -1.4070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5560 15.1710 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7630 14.9540 -0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9390 15.3610 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6910 15.1440 -1.4810 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5960 15.4730 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8250 15.3980 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 1 0\n 1 7 2 0\n 5 2 1 0\n 7 6 1 0\n 2 3 2 0\n 2 4 1 0\n 4 6 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":96.03,"logp":-0.23,"tpsa":45.75,"ha":7,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":36},{"id":27440,"smiles":"NC1NCCCN1","cmpd_id":3982,"prot_id":27397,"protein_code":"mArh-x0933_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0933_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -6.0720 14.6340 2.0400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1810 14.8000 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8200 15.4400 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9470 15.1180 1.5580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9950 14.7920 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3890 14.7400 -0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3730 15.0430 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 1 0\n 2 6 1 0\n 4 3 1 0\n 6 7 1 0\n 3 5 1 0\n 5 7 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":101.1,"logp":-1.19,"tpsa":50.08,"ha":7,"hacc":3,"hdon":3,"rots":0,"rings":1,"velec":42},{"id":27447,"smiles":"N#Cc1c[nH]cn1","cmpd_id":3984,"prot_id":27404,"protein_code":"mArh-x0962_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0962_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -2.3680 14.8970 -2.2280 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0530 14.9340 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8740 15.0050 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3970 15.0690 1.0500 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6030 15.1380 1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7960 15.0680 1.0030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2750 15.0110 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 1 0\n 3 7 2 0\n 4 5 2 0\n 7 6 1 0\n 5 6 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":93.03,"logp":0.28,"tpsa":52.47,"ha":7,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":34},{"id":27448,"smiles":"N#Cc1c[nH]cn1","cmpd_id":3984,"prot_id":27405,"protein_code":"mArh-x0962_1_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0962_1_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -3.5300 15.1800 -1.6110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3450 15.0670 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4090 14.9080 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2960 14.9920 1.4110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6820 14.7370 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5330 14.5290 0.7020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7160 14.6330 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 1 0\n 3 7 2 0\n 4 5 2 0\n 7 6 1 0\n 5 6 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":93.03,"logp":0.28,"tpsa":52.47,"ha":7,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":34},{"id":27449,"smiles":"N#Cc1c[nH]cn1","cmpd_id":3984,"prot_id":27406,"protein_code":"mArh-x0962_2_B","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0962_2_B_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -10.6730 16.3780 1.0500 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0040 15.9990 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1370 15.5770 2.9530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8190 16.3570 3.9220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8840 15.5810 4.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7620 14.2510 4.1060 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5250 14.3230 3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 1 0\n 3 7 2 0\n 4 5 2 0\n 7 6 1 0\n 5 6 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":93.03,"logp":0.28,"tpsa":52.47,"ha":7,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":34},{"id":27451,"smiles":"c1cnc2ncccc2c1","cmpd_id":3985,"prot_id":27408,"protein_code":"mArh-x0967_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0967_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 11 0 0 0 0 0 0 0 0999 V2000\n -7.1200 14.7330 -0.6850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2970 14.6110 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8320 14.6240 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0740 14.9330 -1.7190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7690 14.8360 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7590 15.0310 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0520 15.0470 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7360 14.9570 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1340 14.8400 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9500 14.7230 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 2 0\n 1 5 1 0\n 3 2 1 0\n 5 4 2 0\n 5 9 1 0\n 2 10 2 0\n 10 9 1 0\n 4 6 1 0\n 6 7 2 0\n 9 8 2 0\n 7 8 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":130.05,"logp":1.63,"tpsa":25.78,"ha":10,"hacc":2,"hdon":0,"rots":0,"rings":2,"velec":48},{"id":27452,"smiles":"Nc1nnc2ccccn12","cmpd_id":3986,"prot_id":27409,"protein_code":"mArh-x0969_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0969_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 11 0 0 0 0 0 0 0 0999 V2000\n -6.5580 14.9460 2.5990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4710 14.8940 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6220 14.9690 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4740 14.7800 0.4070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5950 15.0530 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9390 14.8410 -0.8850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3000 15.2010 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2690 15.0240 0.5890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9850 15.2780 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9620 15.1910 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 2 0\n 2 8 1 0\n 4 6 1 0\n 8 3 1 0\n 8 10 1 0\n 3 5 1 0\n 3 6 2 0\n 5 7 2 0\n 7 9 1 0\n 9 10 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":134.06,"logp":0.14,"tpsa":56.94,"ha":10,"hacc":3,"hdon":2,"rots":0,"rings":2,"velec":50},{"id":27455,"smiles":"Clc1ccc2nnnn2n1","cmpd_id":3989,"prot_id":27412,"protein_code":"mArh-x1018_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x1018_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 11 0 0 0 0 0 0 0 0999 V2000\n -2.9960 14.7780 -0.8580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6740 14.7030 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3430 14.6780 0.9660 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6990 14.6200 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3730 14.8710 -2.1550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4060 14.6490 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6640 14.8920 -2.2750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1190 14.7360 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1300 14.8070 -1.0170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4510 14.8100 -0.7480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 1 0\n 1 8 2 0\n 5 7 2 0\n 8 6 1 0\n 8 9 1 0\n 2 3 1 0\n 2 4 1 0\n 2 10 2 0\n 4 6 2 0\n 10 9 1 0\n 7 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":155,"logp":0.17,"tpsa":55.97,"ha":10,"hacc":5,"hdon":0,"rots":0,"rings":2,"velec":50},{"id":30159,"smiles":"c1ncc2c(n1)NCC2","cmpd_id":5067,"prot_id":30101,"protein_code":"mArh-EU0034_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0034_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 10 0 0 0 0 0 0 0 0999 V2000\n 0.0400 14.4560 -0.6450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8000 14.9200 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3460 14.7740 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0210 14.7460 1.4890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1570 14.5610 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4210 15.0910 1.3640 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0340 14.5720 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1840 14.8630 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5090 14.8630 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 2 0\n 1 7 1 0\n 5 3 1 0\n 7 4 2 0\n 2 3 1 0\n 2 9 1 0\n 3 8 2 0\n 9 6 1 0\n 8 4 1 0\n 8 6 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":121.06,"logp":0.44,"tpsa":37.81,"ha":9,"hacc":3,"hdon":1,"rots":0,"rings":2,"velec":46},{"id":30160,"smiles":"Cc1n[nH]c(N)c1C#N","cmpd_id":5068,"prot_id":30102,"protein_code":"mArh-EU0046_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0046_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n -1.5010 14.7940 1.7760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3950 15.2110 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0480 14.9310 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8610 14.6430 1.6930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2680 14.6540 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5090 14.4710 -0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1110 14.8330 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1320 14.7840 -2.9800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0940 14.8120 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 2 0\n 1 4 1 0\n 3 2 1 0\n 3 7 1 0\n 4 5 1 0\n 7 5 2 0\n 7 9 1 0\n 5 6 1 0\n 9 8 3 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":122.06,"logp":0.17,"tpsa":78.49,"ha":9,"hacc":3,"hdon":2,"rots":0,"rings":1,"velec":46},{"id":30162,"smiles":"NCc1cncc(Br)c1","cmpd_id":5069,"prot_id":30104,"protein_code":"mArh-EU0056_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0056_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n -8.1330 13.6130 4.2430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4020 14.8060 3.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5930 14.7380 2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5130 14.5890 -0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2090 14.8390 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5150 14.8460 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1830 14.7010 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1840 14.6190 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6560 15.2110 1.0530 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 5 2 0\n 3 8 1 0\n 5 6 1 0\n 8 4 2 0\n 4 7 1 0\n 7 6 2 0\n 6 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":185.98,"logp":1.3,"tpsa":38.91,"ha":9,"hacc":2,"hdon":1,"rots":1,"rings":1,"velec":48},{"id":30163,"smiles":"CC(=O)Nc1nccs1","cmpd_id":5070,"prot_id":30105,"protein_code":"mArh-EU0087_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0087_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n -3.6130 14.5990 1.4620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0200 14.3890 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7990 14.6750 -0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7750 14.5670 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2680 14.5790 1.5970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3630 14.6430 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1730 14.6060 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4310 14.6720 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1200 14.7170 -0.8350 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 1 6 1 0\n 4 2 1 0\n 4 3 2 0\n 6 5 2 0\n 6 9 1 0\n 5 7 1 0\n 7 8 2 0\n 9 8 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":142.02,"logp":1.75,"tpsa":45.48,"ha":9,"hacc":3,"hdon":1,"rots":1,"rings":1,"velec":48},{"id":30164,"smiles":"Cc1ccncc1CO","cmpd_id":5071,"prot_id":30106,"protein_code":"mArh-EU0123_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0123_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n -3.5580 14.9800 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0120 15.2320 -1.3460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2710 15.3460 3.0390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7600 15.0070 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0220 14.6080 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2430 14.2110 2.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1040 14.7210 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7930 15.5360 -1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6530 15.4510 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 4 5 2 0\n 4 9 1 0\n 2 7 2 0\n 2 8 1 0\n 7 5 1 0\n 8 9 2 0\n 3 6 1 0\n 6 5 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":123.07,"logp":0.88,"tpsa":33.12,"ha":9,"hacc":2,"hdon":1,"rots":1,"rings":1,"velec":48},{"id":30165,"smiles":"Cc1nc(C#N)c(N)o1","cmpd_id":5072,"prot_id":30107,"protein_code":"mArh-EU0144_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0144_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n -6.4080 14.4600 -0.6150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3650 14.5550 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0300 14.9480 1.5260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9300 14.6130 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3560 14.6910 -2.3530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0670 14.7120 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7700 15.3810 1.5550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1330 14.7030 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8440 15.0140 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 2 0\n 1 6 1 0\n 4 2 1 0\n 4 3 1 0\n 6 8 1 0\n 6 9 2 0\n 3 9 1 0\n 9 7 1 0\n 5 8 3 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":123.04,"logp":0.44,"tpsa":75.84,"ha":9,"hacc":4,"hdon":1,"rots":0,"rings":1,"velec":46},{"id":30166,"smiles":"NCCn1ccccc1=O","cmpd_id":5073,"prot_id":30108,"protein_code":"mArh-EU0172_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0172_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n -6.8990 14.8330 2.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8030 14.2250 3.6700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4050 14.8790 -0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3690 13.7710 1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5210 14.3360 0.6760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1630 14.3470 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3830 14.8480 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9690 15.4070 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3100 15.4450 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1650 14.8920 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 4 5 1 0\n 3 10 2 0\n 10 5 1 0\n 10 9 1 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":138.08,"logp":-0.19,"tpsa":48.02,"ha":10,"hacc":3,"hdon":1,"rots":2,"rings":1,"velec":54},{"id":30167,"smiles":"NCC(=O)Nc1nccs1","cmpd_id":5074,"prot_id":30109,"protein_code":"mArh-EU0238_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0238_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n -6.3420 14.4190 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4970 14.3760 0.6190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0280 14.5280 -0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3280 14.6740 -0.7250 S 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0530 14.5290 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9220 14.6390 1.5090 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6470 14.6400 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5920 14.5590 1.7520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4520 14.6750 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6560 14.8450 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 5 1 0\n 5 3 2 0\n 5 6 1 0\n 4 7 1 0\n 4 10 1 0\n 7 6 1 0\n 7 8 2 0\n 10 9 2 0\n 8 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":157.03,"logp":0.04,"tpsa":68.01,"ha":10,"hacc":4,"hdon":2,"rots":2,"rings":1,"velec":54},{"id":30168,"smiles":"Nc1cnc2[nH]ncc2c1","cmpd_id":5075,"prot_id":30110,"protein_code":"mArh-EU0241_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0241_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 11 0 0 0 0 0 0 0 0999 V2000\n 0.5310 13.9670 -1.3020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5360 14.3410 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4970 14.4760 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5760 14.7500 1.7050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7240 14.9170 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9360 15.2080 1.5300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2710 15.0390 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8890 15.2820 0.5490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8890 14.8090 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7750 14.5300 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 10 1 0\n 3 4 1 0\n 10 9 2 0\n 4 5 2 0\n 5 6 1 0\n 5 9 1 0\n 6 8 1 0\n 9 7 1 0\n 8 7 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":134.06,"logp":0.54,"tpsa":67.59,"ha":10,"hacc":3,"hdon":2,"rots":0,"rings":2,"velec":50},{"id":30169,"smiles":"O=c1[nH]cnc2ccccc12","cmpd_id":5076,"prot_id":30111,"protein_code":"mArh-EU0291_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0291_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n -3.6050 14.9830 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6050 15.1520 -0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8520 15.0920 -2.2270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3680 15.1330 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2140 14.9280 1.7590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1180 14.7510 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2680 14.7670 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1510 14.5620 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0790 14.3530 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2260 14.4000 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8560 14.4880 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 2 0\n 1 7 1 0\n 2 4 1 0\n 7 6 2 0\n 7 8 1 0\n 4 5 2 0\n 5 6 1 0\n 6 11 1 0\n 11 10 2 0\n 8 9 2 0\n 9 10 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":146.05,"logp":0.92,"tpsa":45.75,"ha":11,"hacc":2,"hdon":1,"rots":0,"rings":2,"velec":54},{"id":30170,"smiles":"Nc1cnc2c(c1)COCC2","cmpd_id":5077,"prot_id":30112,"protein_code":"mArh-EU0293_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0293_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n -0.3430 14.3000 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7450 14.0630 -1.3250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0880 14.4970 0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5950 14.4510 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3210 14.5300 1.6470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7140 14.6300 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0860 14.7760 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9280 15.3200 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6970 14.9060 1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5260 14.7010 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2450 14.3880 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 2 0\n 1 11 1 0\n 4 6 1 0\n 11 5 2 0\n 3 7 1 0\n 3 8 1 0\n 7 6 1 0\n 8 9 1 0\n 6 10 2 0\n 5 10 1 0\n 10 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":150.08,"logp":0.74,"tpsa":48.14,"ha":11,"hacc":3,"hdon":1,"rots":0,"rings":2,"velec":58},{"id":30171,"smiles":"CNC(=O)c1ccc(=O)[nH]c1","cmpd_id":5078,"prot_id":30113,"protein_code":"mArh-EU0342_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0342_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n 0.5440 15.2690 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8260 15.0910 -0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0900 15.2550 -1.0190 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8110 14.8600 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5420 14.9940 0.6120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5760 14.5600 1.8300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2200 14.9720 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5020 15.1480 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7890 15.2480 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2660 14.8900 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8720 15.1760 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 1 0\n 4 6 2 0\n 4 7 1 0\n 3 11 2 0\n 11 5 1 0\n 11 9 1 0\n 7 8 1 0\n 7 10 2 0\n 5 10 1 0\n 8 9 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":152.06,"logp":-0.27,"tpsa":61.96,"ha":11,"hacc":2,"hdon":2,"rots":1,"rings":1,"velec":58},{"id":30173,"smiles":"NCc1cnc2ccccc2c1","cmpd_id":5080,"prot_id":30115,"protein_code":"mArh-EU0481_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0481_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 12 13 0 0 0 0 0 0 0 0999 V2000\n -8.2260 13.5140 3.9260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3100 14.7640 3.1740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4670 14.6730 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3670 14.7650 -0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1010 14.6930 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3220 14.7850 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9150 14.8930 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2250 15.0500 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8900 15.1090 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2500 15.0070 -1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9970 14.8340 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0370 14.6880 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 5 2 0\n 3 12 1 0\n 5 6 1 0\n 12 4 2 0\n 4 11 1 0\n 11 6 2 0\n 11 10 1 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":158.08,"logp":1.69,"tpsa":38.91,"ha":12,"hacc":2,"hdon":1,"rots":1,"rings":2,"velec":60},{"id":30175,"smiles":"NC(=O)C1=Cc2ccccc2OC1","cmpd_id":5082,"prot_id":30117,"protein_code":"mArh-EU0569_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0569_0_A_apo.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 -7.7330 15.0160 4.4650 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2950 15.0760 3.2630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3060 15.1050 -0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4460 14.8030 2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4890 15.3780 3.1190 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1100 14.7430 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3150 14.7150 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9260 14.5990 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1960 14.8100 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8300 15.1230 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2080 15.2140 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9430 15.0000 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1280 14.7020 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 1 0\n 2 5 2 0\n 4 6 2 0\n 4 13 1 0\n 3 12 1 0\n 3 13 1 0\n 12 7 2 0\n 12 11 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 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":175.06,"logp":0.95,"tpsa":52.32,"ha":13,"hacc":2,"hdon":1,"rots":1,"rings":2,"velec":66},{"id":30176,"smiles":"CNC(=O)Cn1cnc2ccccc21","cmpd_id":5083,"prot_id":30118,"protein_code":"mArh-EU0704_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0704_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 15 0 0 0 0 0 0 0 0999 V2000\n -7.7700 15.5050 4.7530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6890 15.7460 5.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1580 15.8850 3.0270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1770 15.3170 3.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0590 14.5870 1.4010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4460 14.2110 2.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2390 15.0570 -0.7840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7630 14.7320 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5300 14.6650 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4050 14.9040 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5130 15.1860 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7510 15.2500 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8910 15.0230 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8760 14.7890 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 4 3 2 0\n 4 6 1 0\n 6 5 1 0\n 5 8 1 0\n 5 14 1 0\n 8 9 2 0\n 8 13 1 0\n 14 7 2 0\n 7 13 1 0\n 13 12 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":189.09,"logp":0.78,"tpsa":46.92,"ha":14,"hacc":3,"hdon":1,"rots":2,"rings":2,"velec":72},{"id":30177,"smiles":"CCc1c(C(=O)NC)[nH]c(C)c1C(C)=O","cmpd_id":5084,"prot_id":30119,"protein_code":"mArh-EU0716_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0716_0_A_apo.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 -9.9320 16.3460 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8130 14.9190 5.2890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4280 15.8390 4.0660 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1320 15.0620 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0990 15.1660 3.0530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0270 15.4790 -1.3530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7630 15.1250 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4830 15.1440 2.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3190 15.3050 4.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5620 15.0200 6.5230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5160 15.0630 1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0280 15.0780 1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5170 15.0240 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2380 14.9780 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9080 14.4630 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 4 7 1 0\n 2 9 1 0\n 2 10 1 0\n 9 3 2 0\n 9 8 1 0\n 7 8 2 0\n 7 13 1 0\n 5 8 1 0\n 5 11 1 0\n 11 12 1 0\n 11 13 2 0\n 6 14 2 0\n 14 13 1 0\n 14 15 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":208.12,"logp":1.45,"tpsa":61.96,"ha":15,"hacc":2,"hdon":2,"rots":3,"rings":1,"velec":82},{"id":30179,"smiles":"Cc1ccc(NC(=O)N[C@@H](C)CO)cc1F","cmpd_id":5086,"prot_id":30121,"protein_code":"mArh-EU0815_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0815_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -9.6350 13.4300 5.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9320 14.9620 4.4990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4710 15.6750 7.0710 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2410 14.8820 5.1380 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.4860 14.7520 2.7680 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6820 15.3110 2.3910 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1960 15.6240 6.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7620 15.0270 3.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9130 14.7670 1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6470 15.0910 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9940 15.1850 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6530 14.9030 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9590 14.9860 -2.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9390 14.5390 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5560 14.4890 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7140 15.5990 -1.9220 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4 1 1 1\n 4 2 1 0\n 4 7 1 0\n 2 8 1 0\n 8 5 1 0\n 8 6 2 0\n 3 7 1 0\n 5 9 1 0\n 9 10 2 0\n 9 15 1 0\n 10 11 1 0\n 15 14 2 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 14 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":226.11,"logp":1.64,"tpsa":61.36,"ha":16,"hacc":2,"hdon":3,"rots":3,"rings":1,"velec":88},{"id":30180,"smiles":"CNC(=O)c1cc2ccc(F)cc2nc1C","cmpd_id":5087,"prot_id":30122,"protein_code":"mArh-EU0844_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0844_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -7.5550 14.5500 -0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7800 14.6560 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4550 15.9510 3.5220 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2990 14.6920 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1730 14.5410 4.7020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1880 14.6160 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4080 14.5990 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0900 14.8680 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4430 15.0530 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1580 15.0220 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5530 14.8230 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3580 14.9110 2.4670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7190 14.8110 2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5310 15.1440 3.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8620 14.7820 5.9570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4060 15.1140 -2.1420 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 2 0\n 1 6 1 0\n 4 2 1 0\n 4 13 1 0\n 6 7 2 0\n 6 11 1 0\n 3 14 2 0\n 14 5 1 0\n 14 13 1 0\n 13 12 2 0\n 5 15 1 0\n 7 8 1 0\n 11 10 2 0\n 11 12 1 0\n 8 9 2 0\n 8 16 1 0\n 9 10 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":218.09,"logp":2.04,"tpsa":41.99,"ha":16,"hacc":2,"hdon":1,"rots":1,"rings":2,"velec":82}],"237050":[{"id":30148,"smiles":"Cc1ccnc(N)c1","cmpd_id":4017,"prot_id":30090,"protein_code":"MAC-120_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/MAC-120_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -7.2150 14.6000 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7050 14.5890 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8420 14.5150 -2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4740 14.4960 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0020 14.5510 -0.6600 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8040 14.6190 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2370 14.6900 1.7150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1830 14.6480 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 8 1 0\n 3 4 1 0\n 8 6 2 0\n 4 5 2 0\n 5 6 1 0\n 6 7 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":108.07,"logp":0.97,"tpsa":38.91,"ha":8,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":42},{"id":30151,"smiles":"Nc1nc2ccccc2c(=O)[nH]1","cmpd_id":4019,"prot_id":30093,"protein_code":"MAC-194_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/MAC-194_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 12 13 0 0 0 0 0 0 0 0999 V2000\n -7.5470 14.6900 3.0960 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8580 14.6910 1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3950 14.6020 1.7690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6950 14.6070 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2860 14.5140 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6280 14.5170 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3630 14.6080 -2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7520 14.7010 -1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4180 14.6970 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9460 14.7860 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5600 14.8680 -1.6930 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6220 14.7840 0.5920 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 12 1 0\n 3 4 1 0\n 12 10 1 0\n 4 5 2 0\n 4 9 1 0\n 5 6 1 0\n 9 8 2 0\n 9 10 1 0\n 6 7 2 0\n 7 8 1 0\n 10 11 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":161.06,"logp":0.51,"tpsa":71.77,"ha":12,"hacc":3,"hdon":2,"rots":0,"rings":2,"velec":60},{"id":30152,"smiles":"Nc1nccc2ccccc12","cmpd_id":4020,"prot_id":30094,"protein_code":"MAC-242_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/MAC-242_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n -3.9510 14.5330 1.9640 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6590 14.3140 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6000 14.0440 2.0750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3950 13.8490 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2290 13.9010 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3500 14.1800 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2350 14.2500 -2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3610 14.5210 -2.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6000 14.7280 -2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7190 14.6640 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5700 14.3860 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 11 1 0\n 3 4 1 0\n 11 6 2 0\n 11 10 1 0\n 4 5 2 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":144.07,"logp":1.82,"tpsa":38.91,"ha":11,"hacc":2,"hdon":1,"rots":0,"rings":2,"velec":54}],"237059":[{"id":30137,"smiles":"OS(O)(O)CCNC1CCCCC1","cmpd_id":5066,"prot_id":30079,"protein_code":"6VXS_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/6VXS_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n 9.3980 33.9480 8.8570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0010 34.3150 8.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1220 35.5150 8.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9480 36.4280 9.2010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2770 37.0300 9.6190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4540 36.2370 9.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2070 34.7410 9.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2860 32.5170 9.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8660 29.6600 9.7010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6280 31.8150 9.0020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5200 29.4870 8.9400 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0310 30.4500 11.1240 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5300 30.1850 9.6830 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7 1 1 0\n 1 8 1 0\n 7 2 1 0\n 7 6 1 0\n 8 10 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 10 13 1 0\n 13 9 1 0\n 13 11 1 0\n 13 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":209.11,"logp":2.13,"tpsa":72.72,"ha":13,"hacc":4,"hdon":4,"rots":4,"rings":1,"velec":80},{"id":30138,"smiles":"OS(O)(O)CCNC1CCCCC1","cmpd_id":5066,"prot_id":30080,"protein_code":"6VXS_0_B","mol_type":"PR","molecule_protein":"/media/pdbs/6VXS_0_B_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n 9.2970 33.5020 9.0960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1100 35.5410 9.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2400 36.7080 9.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9600 36.2130 8.7550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2680 35.2880 7.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1340 34.1110 8.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4170 34.6060 8.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7990 32.6790 7.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5310 29.6770 9.8610 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9120 31.7400 8.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2680 29.8000 8.8810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8720 31.2240 10.7770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3700 30.4530 9.5290 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7 1 1 0\n 1 8 1 0\n 7 2 1 0\n 7 6 1 0\n 8 10 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 10 13 1 0\n 13 9 1 0\n 13 11 1 0\n 13 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":209.11,"logp":2.13,"tpsa":72.72,"ha":13,"hacc":4,"hdon":4,"rots":4,"rings":1,"velec":80},{"id":30144,"smiles":"OCCN1CCN(CCS(O)(O)O)CC1","cmpd_id":5063,"prot_id":30086,"protein_code":"6YWK_1_E","mol_type":"PR","molecule_protein":"/media/pdbs/6YWK_1_E_apo.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 4.3550 38.1040 -3.5790 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2660 34.6600 -7.1550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9250 37.4410 -2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9230 36.8850 -7.6050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2040 38.1460 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4390 35.3360 -6.4420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4130 39.1380 -2.9180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4540 40.2390 -2.8610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1690 39.5980 -3.3910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7490 39.3630 -3.5250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7620 39.9590 -2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0800 39.8130 -3.0980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0160 37.7520 -4.9180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4710 36.2680 -5.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0330 35.7860 -6.6080 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 1 0\n 1 9 1 0\n 1 13 1 0\n 3 5 1 0\n 9 8 1 0\n 13 14 1 0\n 15 2 1 0\n 15 4 1 0\n 15 6 1 0\n 15 14 1 0\n 5 7 1 0\n 7 8 1 0\n 7 10 1 0\n 10 11 1 0\n 11 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":240.11,"logp":-0.18,"tpsa":87.4,"ha":15,"hacc":6,"hdon":4,"rots":5,"rings":1,"velec":92},{"id":30145,"smiles":"OCCN1CCN(CCS(O)(O)O)CC1","cmpd_id":5063,"prot_id":30087,"protein_code":"6YWK_2_C","mol_type":"PR","molecule_protein":"/media/pdbs/6YWK_2_C_apo.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 5.8670 38.2240 -3.9270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5500 36.3880 -7.8520 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2720 39.6280 -3.5610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9640 35.0120 -5.8630 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 40.3490 -2.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0050 34.6730 -7.3000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2930 39.6470 -1.9010 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5390 38.2110 -1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8850 37.5140 -3.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8780 40.1020 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0980 41.5850 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9760 42.3610 -0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5650 38.0760 -5.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9600 36.6910 -5.7500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9150 35.6650 -6.7210 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 1 0\n 1 9 1 0\n 1 13 1 0\n 3 5 1 0\n 9 8 1 0\n 13 14 1 0\n 15 2 1 0\n 15 4 1 0\n 15 6 1 0\n 15 14 1 0\n 5 7 1 0\n 7 8 1 0\n 7 10 1 0\n 10 11 1 0\n 11 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":240.11,"logp":-0.18,"tpsa":87.4,"ha":15,"hacc":6,"hdon":4,"rots":5,"rings":1,"velec":92}]},"duck_yank_data":{},"pandda_event_list":[],"pandda_site_list":[],"mol_group_on":237059,"target_on":61,"target_on_name":"mArh","isFetching":false,"app_on":"PREVIEW","group_type":"MC","hotspot_list":[],"savingState":"UNSET","seshListSaving":false,"targetUnrecognised":false,"uuid":"UNSET","sessionIdList":[],"sessionTitle":"-- 2020-09-22 -- 18:17:37"},"nglReducers":{"objectsInView":{"PROTEIN_61":{"name":"PROTEIN_61","prot_url":"https://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0091_0_B_apo.pdb","OBJECT_TYPE":"PROTEIN","nglProtStyle":"cartoon","display_div":"summary_view","representations":[{"lastKnownID":"066F0375-0F16-4359-9CBD-17A21E935DF8","uuid":"A70EC823-1886-415C-AD42-19013653BF0D","type":"cartoon","params":{"lazy":false,"visible":true,"quality":"medium","aspectRatio":5,"subdiv":6,"radialSegments":10,"tension":null,"capped":true,"smoothSheet":false,"radiusType":"sstruc","radiusData":{},"radiusSize":1,"radiusScale":0.7,"assembly":"default","defaultAssembly":"","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorScheme":"chainname","colorScale":"RdYlBu","colorReverse":false,"colorValue":9474192,"colorMode":"hcl","roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":true,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"sele":""},"templateParams":{"aspectRatio":{"type":"number","precision":1,"max":10,"min":1,"rebuild":true},"subdiv":{"type":"integer","max":50,"min":1,"rebuild":true},"radialSegments":{"type":"integer","max":50,"min":1,"rebuild":true},"tension":{"type":"number","precision":1,"max":1,"min":0.1},"capped":{"type":"boolean","rebuild":true},"smoothSheet":{"type":"boolean","rebuild":true},"radiusType":{"type":"select","options":{"":"","vdw":"by vdW radius","covalent":"by covalent radius","sstruc":"by secondary structure","bfactor":"by bfactor","size":"size","data":"data","explicit":"explicit"}},"radiusData":{"type":"hidden"},"radiusSize":{"type":"number","precision":3,"max":10,"min":0.001},"radiusScale":{"type":"number","precision":3,"max":10,"min":0.001},"assembly":{"type":"select","options":{"default":"default","":"AU","UNITCELL":"UNITCELL","SUPERCELL":"SUPERCELL"},"rebuild":true},"defaultAssembly":{"type":"hidden"},"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":{"type":"select","update":"color","options":{"atomindex":"atomindex","bfactor":"bfactor","chainid":"chainid","chainindex":"chainindex","chainname":"chainname","densityfit":"densityfit","electrostatic":"electrostatic","element":"element","entityindex":"entityindex","entitytype":"entitytype","geoquality":"geoquality","hydrophobicity":"hydrophobicity","modelindex":"modelindex","moleculetype":"moleculetype","occupancy":"occupancy","partialcharge":"partialcharge","random":"random","randomcoilindex":"randomcoilindex","residueindex":"residueindex","resname":"resname","sstruc":"sstruc","uniform":"uniform","value":"value","volume":"volume"}},"colorScale":{"type":"select","update":"color","options":{"":"","OrRd":"[S] Orange-Red","PuBu":"[S] Purple-Blue","BuPu":"[S] Blue-Purple","Oranges":"[S] Oranges","BuGn":"[S] Blue-Green","YlOrBr":"[S] Yellow-Orange-Brown","YlGn":"[S] Yellow-Green","Reds":"[S] Reds","RdPu":"[S] Red-Purple","Greens":"[S] Greens","YlGnBu":"[S] Yellow-Green-Blue","Purples":"[S] Purples","GnBu":"[S] Green-Blue","Greys":"[S] Greys","YlOrRd":"[S] Yellow-Orange-Red","PuRd":"[S] Purple-Red","Blues":"[S] Blues","PuBuGn":"[S] Purple-Blue-Green","Viridis":"[D] Viridis","Spectral":"[D] Spectral","RdYlGn":"[D] Red-Yellow-Green","RdBu":"[D] Red-Blue","PiYG":"[D] Pink-Yellowgreen","PRGn":"[D] Purplered-Green","RdYlBu":"[D] Red-Yellow-Blue","BrBG":"[D] Brown-Bluegreen","RdGy":"[D] Red-Grey","PuOr":"[D] Purple-Orange","Set1":"[Q] Set1","Set2":"[Q] Set2","Set3":"[Q] Set3","Dark2":"[Q] Dark2","Paired":"[Q] Paired","Pastel1":"[Q] Pastel1","Pastel2":"[Q] Pastel2","Accent":"[Q] Accent","rainbow":"[?] Rainbow","rwb":"[?] Red-White-Blue"}},"colorReverse":{"type":"boolean","update":"color"},"colorValue":{"type":"color","update":"color"},"colorDomain":{"type":"hidden","update":"color"},"colorMode":{"type":"select","update":"color","options":{"":"","rgb":"Red Green Blue","hsv":"Hue Saturation Value","hsl":"Hue Saturation Lightness","hsi":"Hue Saturation Intensity","lab":"CIE L*a*b*","hcl":"Hue Chroma Lightness"}},"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"PROTEIN_61_MAIN":{"name":"PROTEIN_61_MAIN","prot_url":"https://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0091_0_B_apo.pdb","OBJECT_TYPE":"PROTEIN","nglProtStyle":"cartoon","display_div":"major_view","representations":[{"lastKnownID":"147D8EFA-6FA7-4022-8BEA-4568AEAB802F","uuid":"0376B394-FFD3-4DB6-A9F4-55A3873FCEAC","type":"cartoon","params":{"lazy":false,"visible":true,"quality":"medium","aspectRatio":5,"subdiv":6,"radialSegments":10,"tension":null,"capped":true,"smoothSheet":false,"radiusType":"sstruc","radiusData":{},"radiusSize":1,"radiusScale":0.7,"assembly":"default","defaultAssembly":"","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorScheme":"chainname","colorScale":"RdYlBu","colorReverse":false,"colorValue":9474192,"colorMode":"hcl","roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":true,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"sele":""},"templateParams":{"aspectRatio":{"type":"number","precision":1,"max":10,"min":1,"rebuild":true},"subdiv":{"type":"integer","max":50,"min":1,"rebuild":true},"radialSegments":{"type":"integer","max":50,"min":1,"rebuild":true},"tension":{"type":"number","precision":1,"max":1,"min":0.1},"capped":{"type":"boolean","rebuild":true},"smoothSheet":{"type":"boolean","rebuild":true},"radiusType":{"type":"select","options":{"":"","vdw":"by vdW radius","covalent":"by covalent radius","sstruc":"by secondary structure","bfactor":"by bfactor","size":"size","data":"data","explicit":"explicit"}},"radiusData":{"type":"hidden"},"radiusSize":{"type":"number","precision":3,"max":10,"min":0.001},"radiusScale":{"type":"number","precision":3,"max":10,"min":0.001},"assembly":{"type":"select","options":{"default":"default","":"AU","UNITCELL":"UNITCELL","SUPERCELL":"SUPERCELL"},"rebuild":true},"defaultAssembly":{"type":"hidden"},"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":{"type":"select","update":"color","options":{"atomindex":"atomindex","bfactor":"bfactor","chainid":"chainid","chainindex":"chainindex","chainname":"chainname","densityfit":"densityfit","electrostatic":"electrostatic","element":"element","entityindex":"entityindex","entitytype":"entitytype","geoquality":"geoquality","hydrophobicity":"hydrophobicity","modelindex":"modelindex","moleculetype":"moleculetype","occupancy":"occupancy","partialcharge":"partialcharge","random":"random","randomcoilindex":"randomcoilindex","residueindex":"residueindex","resname":"resname","sstruc":"sstruc","uniform":"uniform","value":"value","volume":"volume"}},"colorScale":{"type":"select","update":"color","options":{"":"","OrRd":"[S] Orange-Red","PuBu":"[S] Purple-Blue","BuPu":"[S] Blue-Purple","Oranges":"[S] Oranges","BuGn":"[S] Blue-Green","YlOrBr":"[S] Yellow-Orange-Brown","YlGn":"[S] Yellow-Green","Reds":"[S] Reds","RdPu":"[S] Red-Purple","Greens":"[S] Greens","YlGnBu":"[S] Yellow-Green-Blue","Purples":"[S] Purples","GnBu":"[S] Green-Blue","Greys":"[S] Greys","YlOrRd":"[S] Yellow-Orange-Red","PuRd":"[S] Purple-Red","Blues":"[S] Blues","PuBuGn":"[S] Purple-Blue-Green","Viridis":"[D] Viridis","Spectral":"[D] Spectral","RdYlGn":"[D] Red-Yellow-Green","RdBu":"[D] Red-Blue","PiYG":"[D] Pink-Yellowgreen","PRGn":"[D] Purplered-Green","RdYlBu":"[D] Red-Yellow-Blue","BrBG":"[D] Brown-Bluegreen","RdGy":"[D] Red-Grey","PuOr":"[D] Purple-Orange","Set1":"[Q] Set1","Set2":"[Q] Set2","Set3":"[Q] Set3","Dark2":"[Q] Dark2","Paired":"[Q] Paired","Pastel1":"[Q] Pastel1","Pastel2":"[Q] Pastel2","Accent":"[Q] Accent","rainbow":"[?] Rainbow","rwb":"[?] Red-White-Blue"}},"colorReverse":{"type":"boolean","update":"color"},"colorValue":{"type":"color","update":"color"},"colorDomain":{"type":"hidden","update":"color"},"colorMode":{"type":"select","update":"color","options":{"":"","rgb":"Red Green Blue","hsv":"Hue Saturation Value","hsl":"Hue Saturation Lightness","hsi":"Hue Saturation Intensity","lab":"CIE L*a*b*","hcl":"Hue Chroma Lightness"}},"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237051":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237051","radius":6,"colour":[0,0,1],"coords":[-1.8539498403142078,17.21201232963033,-5.253835801591691],"representations":[{"lastKnownID":"DF0A44E4-60CF-4D0F-A125-702B6977DBD7","uuid":"EEDB1751-0624-4A04-A150-02682687231C","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237052":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237052","radius":6,"colour":[0,0,1],"coords":[0.11621327273993079,10.963634693260673,-4.457854129001982],"representations":[{"lastKnownID":"3C9A0DE5-CBA7-490A-9768-747F55D8ED87","uuid":"4B670FB6-02A9-4C81-9A26-F992ADC55263","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237053":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237053","radius":4,"colour":[0,0,1],"coords":[-5.430953396681713,26.509749488808584,-12.584404219650615],"representations":[{"lastKnownID":"E379583B-BEC0-4466-B0A7-D05E629F45FA","uuid":"ED80DFEC-665B-4EB7-BC6F-A01010B82400","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237054":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237054","radius":4,"colour":[0,0,1],"coords":[1.484605733371136,9.015084745741415,-9.271029543878287],"representations":[{"lastKnownID":"1989AF32-40AF-44D1-9709-C6E95F5452BC","uuid":"1EFBC9B8-8FAA-4E9C-A523-29A030AB5113","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237055":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237055","radius":4,"colour":[0,0,1],"coords":[3.7130501949275754,22.517464457228545,14.794465541326987],"representations":[{"lastKnownID":"F78F33D2-B509-4657-9820-588675E91B84","uuid":"ECAA36C0-0651-4794-BCBF-3D9474E7E4AA","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237056":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237056","radius":4,"colour":[0,0,1],"coords":[2.5141537506571168,26.114846684356742,15.005704906729166],"representations":[{"lastKnownID":"A3AFACB6-333F-4B90-B3D0-794C7FA5E91A","uuid":"67B52D14-EBB1-4EDD-AA87-BC5C7730004F","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237057":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237057","radius":6,"colour":[0,0,1],"coords":[6.250483344806771,18.037347942822752,7.949220139227515],"representations":[{"lastKnownID":"3027EC4F-69FC-489A-B709-497F643CF05E","uuid":"F8935593-11EB-450B-9B5C-014CCC0E08D0","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237058":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237058","radius":2,"colour":[0,0,1],"coords":[7.3008661307609275,17.748704624323484,1.5449252652000094],"representations":[{"lastKnownID":"A2BF58AA-9E18-49AC-85AC-AC57629933E6","uuid":"C4468F42-D4C9-4271-AB22-CFA6F0385F97","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237060":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237060","radius":6,"colour":[0,0,1],"coords":[9.387423953933807,24.78420076118892,1.224084033836667],"representations":[{"lastKnownID":"38829084-3676-4373-BBBE-7154B8218C6F","uuid":"98556F9C-115B-4E1F-B93C-4EEEBF695142","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"x0852_0_B_α-x0371_0_A_β_LIGAND_netFPt9":{"display_div":"major_view","name":"x0852_0_B_α-x0371_0_A_β_LIGAND_netFPt9","OBJECT_TYPE":"LIGAND","colour":"#80DAEB","sdf_info":"x0852_0_B_α-x0371_0_A_β\n RDKit 3D\n\n 20 22 0 0 0 0 0 0 0 0999 V2000\n -9.6800 17.8250 7.2390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4190 17.2870 6.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1720 16.5580 5.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2490 15.5100 4.9760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8890 16.9080 3.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5390 15.1560 6.0940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0510 14.8130 3.7870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6950 16.2100 2.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7290 16.7740 1.1880 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7710 15.1470 2.6250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5010 14.3230 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1840 14.5600 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9630 14.4980 1.3790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0230 14.8490 -0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9920 14.7540 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6750 14.9720 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6070 14.8090 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9640 15.2640 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9130 15.0930 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5720 15.3200 -1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 2 0\n 8 9 1 0\n 7 10 2 0\n 8 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 13 15 1 0\n 14 16 1 0\n 15 16 2 0\n 15 17 1 0\n 16 18 1 0\n 17 19 2 0\n 18 20 2 0\n 19 20 1 0\nM END\n","moleculeId":3814,"selectionType":"LIGAND","representations":[{"lastKnownID":"D2B843AC-EEC5-4546-B383-D30E0466A9FE","uuid":"8F240D1F-20A0-44C0-AEDD-87426F1FCD3D","type":"licorice","params":{"lazy":false,"visible":true,"quality":"medium","sphereDetail":1,"radialSegments":10,"openEnded":true,"disableImpostor":false,"lineOnly":false,"cylinderOnly":false,"multipleBond":true,"bondScale":0.4,"bondSpacing":1,"linewidth":2,"radiusType":"size","radiusData":{},"radiusSize":0.11,"radiusScale":1,"assembly":"default","defaultAssembly":"","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorScheme":"element","colorScale":"","colorReverse":false,"colorValue":"#80DAEB","colorMode":"hcl","roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":true,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"sele":""},"templateParams":{"sphereDetail":{"type":"integer","max":3,"min":0,"rebuild":"impostor"},"radialSegments":{"type":"integer","max":25,"min":5,"rebuild":"impostor"},"openEnded":{"type":"boolean","rebuild":"impostor","buffer":true},"disableImpostor":{"type":"boolean","rebuild":true},"aspectRatio":null,"lineOnly":{"type":"boolean","rebuild":true},"cylinderOnly":{"type":"boolean","rebuild":true},"multipleBond":{"type":"select","rebuild":true,"options":{"off":"off","symmetric":"symmetric","offset":"offset"}},"bondScale":{"type":"number","precision":2,"max":1,"min":0.01},"bondSpacing":{"type":"number","precision":2,"max":2,"min":0.5},"linewidth":{"type":"integer","max":50,"min":1,"buffer":true},"radiusType":{"type":"select","options":{"":"","vdw":"by vdW radius","covalent":"by covalent radius","sstruc":"by secondary structure","bfactor":"by bfactor","size":"size","data":"data","explicit":"explicit"}},"radiusData":{"type":"hidden"},"radiusSize":{"type":"number","precision":3,"max":10,"min":0.001},"radiusScale":{"type":"number","precision":3,"max":10,"min":0.001},"assembly":{"type":"select","options":{"default":"default","":"FULL"},"rebuild":true},"defaultAssembly":{"type":"hidden"},"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":{"type":"select","update":"color","options":{"atomindex":"atomindex","bfactor":"bfactor","chainid":"chainid","chainindex":"chainindex","chainname":"chainname","densityfit":"densityfit","electrostatic":"electrostatic","element":"element","entityindex":"entityindex","entitytype":"entitytype","geoquality":"geoquality","hydrophobicity":"hydrophobicity","modelindex":"modelindex","moleculetype":"moleculetype","occupancy":"occupancy","partialcharge":"partialcharge","random":"random","randomcoilindex":"randomcoilindex","residueindex":"residueindex","resname":"resname","sstruc":"sstruc","uniform":"uniform","value":"value","volume":"volume"}},"colorScale":{"type":"select","update":"color","options":{"":"","OrRd":"[S] Orange-Red","PuBu":"[S] Purple-Blue","BuPu":"[S] Blue-Purple","Oranges":"[S] Oranges","BuGn":"[S] Blue-Green","YlOrBr":"[S] Yellow-Orange-Brown","YlGn":"[S] Yellow-Green","Reds":"[S] Reds","RdPu":"[S] Red-Purple","Greens":"[S] Greens","YlGnBu":"[S] Yellow-Green-Blue","Purples":"[S] Purples","GnBu":"[S] Green-Blue","Greys":"[S] Greys","YlOrRd":"[S] Yellow-Orange-Red","PuRd":"[S] Purple-Red","Blues":"[S] Blues","PuBuGn":"[S] Purple-Blue-Green","Viridis":"[D] Viridis","Spectral":"[D] Spectral","RdYlGn":"[D] Red-Yellow-Green","RdBu":"[D] Red-Blue","PiYG":"[D] Pink-Yellowgreen","PRGn":"[D] Purplered-Green","RdYlBu":"[D] Red-Yellow-Blue","BrBG":"[D] Brown-Bluegreen","RdGy":"[D] Red-Grey","PuOr":"[D] Purple-Orange","Set1":"[Q] Set1","Set2":"[Q] Set2","Set3":"[Q] Set3","Dark2":"[Q] Dark2","Paired":"[Q] Paired","Pastel1":"[Q] Pastel1","Pastel2":"[Q] Pastel2","Accent":"[Q] Accent","rainbow":"[?] Rainbow","rwb":"[?] Red-White-Blue"}},"colorReverse":{"type":"boolean","update":"color"},"colorValue":{"type":"color","update":"color"},"colorDomain":{"type":"hidden","update":"color"},"colorMode":{"type":"select","update":"color","options":{"":"","rgb":"Red Green Blue","hsv":"Hue Saturation Value","hsl":"Hue Saturation Lightness","hsi":"Hue Saturation Intensity","lab":"CIE L*a*b*","hcl":"Hue Chroma Lightness"}},"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237050":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237050","radius":2,"colour":[0,1,0],"coords":[-3.859725040738518,13.680952944193976,-0.17635093424756906],"representations":[{"lastKnownID":"F535269C-7513-4441-AB7C-3E0C4D7C759D","uuid":"F535269C-7513-4441-AB7C-3E0C4D7C759D","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237049":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237049","radius":6,"colour":[0,0,1],"coords":[-4.479348498659596,14.06594105455219,0.37727733889365583],"representations":[{"lastKnownID":"BBF8ABA9-FBA2-46E4-BAFC-93799753D2E6","uuid":"BBF8ABA9-FBA2-46E4-BAFC-93799753D2E6","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237059":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237059","radius":2,"colour":[0,1,0],"coords":[6.749878784381892,32.17871828257014,2.1773687268298025],"representations":[{"lastKnownID":"BB1A4B41-93D8-4F3B-BAC9-B6ED88EA905A","uuid":"BB1A4B41-93D8-4F3B-BAC9-B6ED88EA905A","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]}},"nglOrientations":{"summary_view":{"elements":[85.8211290961703,0,0,0,0,85.8211290961703,0,0,0,0,85.8211290961703,0,-4.7870001792907715,-21.747000575065613,-2.3385000228881836,1]},"major_view":{"elements":[8.6365223388697,-16.357125900990056,26.639956213047082,0,14.588721804096632,26.552683756891398,11.57395931878461,0,-27.64800229485991,8.901222974927068,14.428740469554253,0,7.55299985408783,-14.937000274658203,-2.2605000734329224,1]}},"viewParams":{"backgroundColor":"black","clipNear":42,"clipFar":100,"clipDist":10,"fogNear":50,"fogFar":62},"countOfRemainingMoleculeGroups":0,"proteinsHasLoaded":true,"countOfPendingNglObjects":{"major_view":0,"summary_view":0},"moleculeOrientations":{}},"selectionReducers":{"to_buy_list":[],"vector_list":[],"fragmentDisplayList":[],"proteinList":[],"complexList":[],"surfaceList":[],"densityList":[],"vectorOnList":[],"countOfPendingVectorLoadRequests":0,"mol_group_selection":[237050,237059],"filter":{"active":false,"predefined":"none","filter":{"site":{"priority":0,"order":1,"minValue":0,"maxValue":0,"isFloat":false},"id":{"priority":0,"order":1,"minValue":30137,"maxValue":30152,"isFloat":false},"MW":{"priority":0,"order":1,"minValue":108.07,"maxValue":240.11,"isFloat":true},"logP":{"priority":0,"order":1,"minValue":-0.18,"maxValue":2.13,"isFloat":true},"TPSA":{"priority":0,"order":1,"minValue":38.91,"maxValue":87.4,"isFloat":true},"HA":{"priority":0,"order":1,"minValue":8,"maxValue":15,"isFloat":false},"Hacc":{"priority":0,"order":1,"minValue":2,"maxValue":6,"isFloat":false},"Hdon":{"priority":0,"order":1,"minValue":1,"maxValue":4,"isFloat":false},"Rots":{"priority":0,"order":1,"minValue":0,"maxValue":5,"isFloat":false},"Rings":{"priority":0,"order":1,"minValue":1,"maxValue":2,"isFloat":false},"Velec":{"priority":0,"order":1,"minValue":42,"maxValue":92,"isFloat":false},"#cpd":{"priority":0,"order":1,"minValue":0,"maxValue":0,"isFloat":false}},"priorityOrder":["site","id","MW","logP","TPSA","HA","Hacc","Hdon","Rots","Rings","Velec","#cpd"]},"compoundsOfVectors":{},"bondColorMapOfVectors":{},"currentVector":null},"targetReducers":{"oldUrl":"https://fragalysis.diamond.ac.uk/api/targets/","isTargetLoading":false},"snapshotReducers":{"saveType":"","nextUuid":"","newSessionFlag":0,"openSavingDialog":false,"dialogCurrentStep":0,"isLoadingSnapshotDialog":false,"listOfSnapshots":[],"isLoadingListOfSnapshots":false,"sharedSnapshotURL":null,"sharedSnapshot":{"url":null,"title":null,"description":null,"disableRedirect":false},"isOpenModalSaveSnapshotBeforeExit":false,"selectedSnapshotToSwitch":null,"disableRedirect":false},"previewReducers":{"summary":{"oldUrl":"","compoundImage":"","width":150,"height":150,"countOfPicked":0,"countOfExploredVectors":0,"countOfExploredSeries":0,"estimatedCost":0},"compounds":{"currentPage":-1,"compoundsPerPage":20,"currentCompounds":[],"currentCompoundClass":"blue","selectedCompoundsClass":{"blue":[],"red":[],"green":[],"purple":[],"apricot":[]},"highlightedCompoundId":null,"showedCompoundList":[],"configuration":{}},"molecule":{"sortDialogOpen":false}},"projectReducers":{"currentProject":{"projectID":219,"authorID":null,"title":"READ_ONLY","description":"READ_ONLY","targetID":61,"tags":[]},"isLoadingCurrentSnapshot":false,"currentSnapshot":{"id":186,"type":"INIT","title":"-- 2020-09-22 -- 18:17:37","author":null,"description":"Snapshot generated by anonymous user","created":"2020-09-22T16:17:39.465817Z","children":[],"parent":null,"data":{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"id":19,"title":"PHIPA","project_id":[2],"protein_set":[16673],"template_protein":"/media/pdbs/PHIPA-x9178_1_apo_zdgcIwy.pdb","metadata":null,"zip_archive":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"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":null},{"id":53,"title":"ALAS2A","project_id":[2],"protein_set":[17966],"template_protein":"NOT AVAILABLE","metadata":null,"zip_archive":null},{"id":54,"title":"EPB41L3A","project_id":[2],"protein_set":[18404,18405,18406,18407,18408,18409,18410,18411,18412,18413,18414,18415,18416,18417,18418,18419,18420,18421,18422,18423,18424,18425,18426,18427,18428,18429,18430,18431,18432,18433,18434,18435,18436,18437,18438,18439,18440,18441,18442,18443,18444,18445,18446,18447,18448,18449,18450,18451,18452,18453,18454,18455,18456,18457,18458,18459,18460,18461,18462,18463,18464,18465,18466,18467,18468,18469,18470,18471,18472,18473,18474,18475,18476,18477,18478],"template_protein":"/media/pdbs/EPB41L3A-x0076_1_apo_vcDam7m.pdb","metadata":null,"zip_archive":null},{"id":61,"title":"mArh","project_id":[2],"protein_set":[27310,27319,27311,27320,27312,27321,27313,27322,27314,27315,27323,27324,27316,27325,27317,27326,27318,27362,27336,27349,27333,27369,27338,27352,27337,27364,27340,27354,27343,27341,27355,27346,27332,27345,27329,27356,27347,27370,27348,27358,27350,27365,27359,27360,27361,27377,27366,27367,27368,27373,27375,27371,27330,27376,27374,27379,27380,27378,27382,27384,27331,27339,27383,27328,27334,27385,27351,27405,27391,27398,27413,27406,27399,27392,27407,27400,27393,27386,27408,27401,27394,27388,27409,27395,27402,27410,27389,27396,27403,27390,27411,27397,27404,27412,30017,30015,30016,30040,30021,30063,30023,30041,30024,30054,30025,30042,30026,30027,30070,30043,30028,30055,30029,30044,30031,30064,30032,30046,30033,30056,30034,30047,30035,30036,30080,30048,30038,30057,30039,30049,30050,30065,30051,30053,30058,30059,30078,30061,30071,30062,30066,30068,30069,30072,30073,30076,30074,30079,30083,30081,30085,30084,30087,30086,30088,30018,30019,30020,30077,30113,30101,30105,30118,30109,30128,30093,30123,30114,30119,30102,30097,30106,30089,30110,30124,30115,30120,30107,30111,30090,30125,30121,30116,30103,30094,30098,30112,30091,30108,30126,30095,30099,30104,30092,30117,30096,30100,30122,30127,30022,30030,30037,30045,30052,30060,30067,30075,30082,27327,27335,27344,27353,27363,27372,27381],"template_protein":"/media/pdbs/mArh-x0091_0_B_apo.pdb","metadata":"http://fragalysis.diamond.ac.uk/media/metadata/metadata_DPcMOQA.csv","zip_archive":"http://fragalysis.diamond.ac.uk/media/targets/mArh.zip"},{"id":62,"title":"Mpro","project_id":[2],"protein_set":[30377,30358,30401,30267,30265,30391,30253,30322,30406,30369,30323,30234,30270,30240,30362,30280,30148,30135,30136,30168,30149,30137,30164,30138,30158,30150,30139,30140,30129,30151,30141,30130,30131,30142,30132,30159,30133,30152,30143,30134,30171,30144,30153,30145,30165,30160,30146,30154,30147,30155,30161,30156,30169,30166,30157,30162,30163,30175,30167,30170,30172,30174,30173,30176,30177,30178,30179,30180,30181,30182,30200,30183,30221,30184,30201,30185,30213,30186,30202,30187,30188,30203,30189,30214,30190,30204,30191,30222,30192,30205,30193,30215,30194,30206,30195,30196,30207,30197,30238,30216,30198,30208,30199,30230,30209,30217,30210,30232,30211,30218,30212,30239,30219,30220,30226,30233,30223,30235,30236,30231,30241,30228,30224,30227,30242,30244,30229,30237,30225,30243,30292,30276,30249,30260,30277,30278,30246,30279,30287,30288,30289,30272,30290,30291,30294,30261,30281,30250,30262,30251,30295,30296,30254,30263,30269,30252,30273,30258,30256,30293,30245,30264,30286,30247,30282,30266,30257,30268,30259,30285,30275,30284,30255,30248,30283,30274,30271,30309,30311,30312,30333,30342,30317,30313,30297,30344,30304,30326,30307,30305,30315,30316,30318,30320,30319,30324,30325,30298,30330,30299,30302,30327,30301,30329,30306,30308,30300,30303,30331,30334,30336,30341,30337,30338,30328,30346,30348,30321,30339,30343,30335,30349,30314,30347,30340,30345,30332,30310,30351,30372,30353,30385,30376,30354,30392,30378,30356,30375,30384,30357,30370,30360,30387,30382,30363,30355,30368,30364,30350,30367,30379,30399,30365,30396,30366,30371,30400,30388,30361,30359,30393,30408,30383,30380,30389,30373,30409,30390,30386,30394,30395,30374,30398,30407,30405,30397,30352,30404,30403,30402,30381,30433,30442,30412,30421,30443,30454,30430,30432,30431,30426,30434,30435,30410,30455,30437,30438,30413,30428,30444,30445,30451,30450,30449,30424,30447,30411,30441,30439,30448,30440,30425,30436,30414,30446,30427,30429,30422,30452,30415,30453,30423,30416,30417,30418,30419,30420],"template_protein":"/media/pdbs/Mpro-x11498_0A_apo.pdb","metadata":"http://fragalysis.diamond.ac.uk/media/metadata/metadata.csv","zip_archive":"http://fragalysis.diamond.ac.uk/media/targets/Mpro.zip"}],"mol_group_list":[{"id":237049,"group_type":"MC","mol_id":[27354,27355,27366,27367,27371,27374,27377,27380,27386,27387,27388,27389,27392,27398,27399,27401,27402,27403,27404,27410,27411,27416,27419,27420,27421,27422,27425,27426,27427,27429,27431,27432,27439,27440,27447,27448,27449,27451,27452,27455,30159,30160,30162,30163,30164,30165,30166,30167,30168,30169,30170,30171,30173,30175,30176,30177,30179,30180],"target_id":61,"x_com":-4.479348498659596,"y_com":14.06594105455219,"z_com":0.37727733889365583,"description":"A1 - Adenine Site (XChem)"},{"id":237050,"group_type":"MC","mol_id":[30148,30151,30152],"target_id":61,"x_com":-3.859725040738518,"y_com":13.680952944193976,"z_com":-0.17635093424756906,"description":"A2 - Adenine Site (UCSF)"},{"id":237051,"group_type":"MC","mol_id":[30073,30074,30075,30076,30077,30078,30079,30080,30081,30082,30083,30084,30085,30086,30087,30088,30089,30090,30091,30092,30093,30094,30095,30096,30097,30098,30099,30100,30101,30102,30103,30104,30105,30106,30107,30108,30109,30110,30111,30112,30113,30114,30115,30116,30117,30118,30119,30120,30121,30122,30123,30124,30125,30126,30127,30128,30129,30130,30131,30132,30133,30134,30135,30136,30139,30140,30141,30142,30143],"target_id":61,"x_com":-1.8539498403142078,"y_com":17.21201232963033,"z_com":-5.253835801591691,"description":"A3 - ADP ribose site (PDB)"},{"id":237052,"group_type":"MC","mol_id":[27364,27378,27393,27405,27423,27424,27445,27446,27453,27454,30185,30187,30188],"target_id":61,"x_com":0.11621327273993079,"y_com":10.963634693260673,"z_com":-4.457854129001982,"description":"B1 - Proximal Ribose Site (XChem)"},{"id":237053,"group_type":"MC","mol_id":[27362,27372,27373,27376,27412,27415,27434,27435],"target_id":61,"x_com":-5.430953396681713,"y_com":26.509749488808584,"z_com":-12.584404219650615,"description":"C1 - Catalytic Loop (XChem)"},{"id":237054,"group_type":"MC","mol_id":[27359,27383,27394,27396,27397,27428,27450,30181,30182,30183],"target_id":61,"x_com":1.484605733371136,"y_com":9.015084745741415,"z_com":-9.271029543878287,"description":"D1 - Pyrophosphate loop (XChem)"},{"id":237055,"group_type":"MC","mol_id":[27363,27370,27382,27390,27413,27418,27441],"target_id":61,"x_com":3.7130501949275754,"y_com":22.517464457228545,"z_com":14.794465541326987,"description":"K1 - K90 Site (XChem)"},{"id":237056,"group_type":"MC","mol_id":[30149,30150,30153,30155,30156,30157,30158],"target_id":61,"x_com":2.5141537506571168,"y_com":26.114846684356742,"z_com":15.005704906729166,"description":"K2 - K90 Site (UCSF)"},{"id":237057,"group_type":"MC","mol_id":[27353,27356,27357,27358,27368,27375,27379,27384,27391,27408,27409,27414,27417,27436,27437,27438,27442,27443,27456,30184,30186],"target_id":61,"x_com":6.250483344806771,"y_com":18.037347942822752,"z_com":7.949220139227515,"description":"S1 - Surface (XChem)"},{"id":237058,"group_type":"MC","mol_id":[30146,30147,30154],"target_id":61,"x_com":7.3008661307609275,"y_com":17.748704624323484,"z_com":1.5449252652000094,"description":"S2 - Surface (UCSF)"},{"id":237059,"group_type":"MC","mol_id":[30137,30138,30144,30145],"target_id":61,"x_com":6.749878784381892,"y_com":32.17871828257014,"z_com":2.1773687268298025,"description":"S3 - Surface (PDB)"},{"id":237060,"group_type":"MC","mol_id":[27360,27361,27365,27369,27381,27395,27406,27407,27433,27444,30161,30172,30174,30178],"target_id":61,"x_com":9.387423953933807,"y_com":24.78420076118892,"z_com":1.224084033836667,"description":"X1 - Xtal contact (XChem)"}],"molecule_list":[{"id":27354,"smiles":"COc1ccc(NC(=O)Nc2cccs2)cn1","cmpd_id":718,"prot_id":27311,"protein_code":"mArh-x0104_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0104_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -6.6350 14.9300 2.8150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4650 14.9390 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8580 14.8840 -2.3400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2290 14.8530 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0910 14.9550 4.6330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9010 15.1680 2.4860 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6060 14.7660 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3360 14.9030 -0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0640 14.7060 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1680 14.7910 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9370 15.0280 3.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2910 14.9890 5.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3760 15.1250 6.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7580 15.0930 7.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.6410 14.9480 6.1430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8110 14.8750 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.8730 14.8370 4.6140 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 10 1 0\n 1 11 1 0\n 10 9 2 0\n 10 16 1 0\n 11 5 1 0\n 11 6 2 0\n 2 3 1 0\n 3 4 1 0\n 4 7 2 0\n 4 8 1 0\n 7 9 1 0\n 8 16 2 0\n 5 12 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 17 15 1 0\n 14 15 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":249.06,"logp":2.8,"tpsa":63.25,"ha":17,"hacc":4,"hdon":2,"rots":3,"rings":2,"velec":88},{"id":27355,"smiles":"O=C(Nc1ccccc1)Nc1cccnc1","cmpd_id":3840,"prot_id":27312,"protein_code":"mArh-x0128_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0128_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -6.4860 14.8670 2.6480 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7160 15.2410 3.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6490 15.5340 2.3620 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0220 14.8880 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7640 15.2740 4.4740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8930 14.7550 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9220 18.0440 5.6860 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4150 14.8580 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0680 15.0570 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2020 15.1870 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6690 15.1120 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5830 16.0710 5.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7890 15.6790 6.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5540 16.4790 7.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0970 17.6460 6.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1670 17.2690 4.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 2 3 2 0\n 2 5 1 0\n 4 6 2 0\n 4 11 1 0\n 5 12 1 0\n 6 8 1 0\n 11 10 2 0\n 12 13 1 0\n 12 16 2 0\n 8 9 2 0\n 7 15 2 0\n 7 16 1 0\n 15 14 1 0\n 9 10 1 0\n 13 14 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":213.09,"logp":2.74,"tpsa":57.51,"ha":16,"hacc":2,"hdon":2,"rots":2,"rings":2,"velec":80},{"id":27366,"smiles":"OCC1CCN(c2ncccn2)CC1","cmpd_id":131,"prot_id":27323,"protein_code":"mArh-x0282_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0282_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 15 0 0 0 0 0 0 0 0999 V2000\n -3.3630 14.5800 0.5760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4740 13.9400 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5270 14.5460 0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2320 14.8020 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5170 14.5960 -0.8240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5280 15.1610 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2780 14.5230 1.5790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2560 14.3610 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0070 14.2400 1.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2870 15.0370 2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0050 14.6170 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1830 14.4730 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6500 14.4170 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0440 14.4260 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 8 1 0\n 1 9 1 0\n 1 11 1 0\n 8 6 1 0\n 9 10 1 0\n 11 5 2 0\n 11 7 1 0\n 2 3 1 0\n 4 2 1 0\n 4 6 1 0\n 4 10 1 0\n 5 12 1 0\n 12 13 2 0\n 7 14 2 0\n 14 13 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":193.12,"logp":0.69,"tpsa":49.25,"ha":14,"hacc":4,"hdon":1,"rots":2,"rings":2,"velec":76},{"id":27367,"smiles":"CNCC(=O)Nc1cc(C)ccn1","cmpd_id":3949,"prot_id":27324,"protein_code":"mArh-x0290_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0290_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n -7.6150 13.7870 1.2440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5090 14.8130 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3960 14.2090 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4350 14.3630 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0580 14.7030 1.5350 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2480 14.4170 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7130 14.5770 1.7490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7880 14.6840 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6890 14.7420 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4350 14.6820 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2910 14.6460 -2.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3250 14.6060 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5060 14.5480 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 4 6 1 0\n 3 6 2 0\n 6 5 1 0\n 5 8 1 0\n 8 7 2 0\n 8 9 1 0\n 7 13 1 0\n 13 12 2 0\n 9 10 2 0\n 10 11 1 0\n 10 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":179.11,"logp":1.2,"tpsa":57.51,"ha":13,"hacc":3,"hdon":2,"rots":3,"rings":1,"velec":70},{"id":27371,"smiles":"O=C(NCc1nc2ccccc2[nH]1)c1ccco1","cmpd_id":419,"prot_id":27328,"protein_code":"mArh-x0371_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0371_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 18 20 0 0 0 0 0 0 0 0999 V2000\n -8.2600 14.3580 2.9620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8550 15.3730 3.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5320 16.2150 3.0030 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3660 14.1990 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9210 14.6510 1.5000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9520 14.4460 5.6460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0820 14.5610 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9900 14.8090 -0.4470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0060 14.9720 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6260 15.1330 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9370 15.3550 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6070 15.4370 -1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9840 15.3050 -1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6640 15.0660 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6890 15.4230 5.0510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1610 16.2740 5.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7110 15.7940 7.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9970 14.7050 6.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 2 3 2 0\n 2 15 1 0\n 4 7 1 0\n 15 6 1 0\n 15 16 2 0\n 7 5 2 0\n 7 8 1 0\n 5 9 1 0\n 9 10 2 0\n 9 14 1 0\n 6 18 1 0\n 18 17 2 0\n 8 14 1 0\n 14 13 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 16 17 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":241.09,"logp":2.09,"tpsa":70.92,"ha":18,"hacc":3,"hdon":2,"rots":3,"rings":3,"velec":90},{"id":27374,"smiles":"NC(=O)c1c[nH]c(C2CC2)n1","cmpd_id":512,"prot_id":27331,"protein_code":"mArh-x0421_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0421_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n -3.7050 15.0780 -2.9380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9080 14.8950 -1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6770 14.8000 -1.9950 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5530 14.9170 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9100 14.9310 1.6130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9430 14.9440 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9330 14.8790 -0.3780 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0790 14.8890 0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3450 14.8130 1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6640 14.8940 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2270 13.6070 1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 6 2 0\n 4 7 1 0\n 6 5 1 0\n 7 8 2 0\n 5 8 1 0\n 9 8 1 0\n 9 10 1 0\n 9 11 1 0\n 10 11 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":151.07,"logp":0.39,"tpsa":71.77,"ha":11,"hacc":2,"hdon":2,"rots":2,"rings":2,"velec":58},{"id":27377,"smiles":"CS(=O)(=O)Cc1nc2ccccc2[nH]1","cmpd_id":3854,"prot_id":27334,"protein_code":"mArh-x0438_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0438_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 15 0 0 0 0 0 0 0 0999 V2000\n -7.1640 14.7430 -0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2860 15.6110 3.8620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6270 14.7950 3.0570 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6170 14.0650 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1330 14.3920 1.6160 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4870 16.5300 1.7390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3060 14.4050 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8010 14.9700 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0660 15.3330 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6870 15.4350 -1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0510 15.2100 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7770 14.8680 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1470 14.7450 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3990 15.3340 2.5330 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 7 2 0\n 1 8 1 0\n 7 4 1 0\n 7 5 1 0\n 8 9 2 0\n 8 13 1 0\n 14 2 1 0\n 14 3 2 0\n 14 4 1 0\n 14 6 2 0\n 5 13 1 0\n 13 12 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":210.05,"logp":1.11,"tpsa":62.82,"ha":14,"hacc":3,"hdon":1,"rots":2,"rings":2,"velec":74},{"id":27380,"smiles":"CC(C)C(=O)NCc1nc2ccccc2[nH]1","cmpd_id":3953,"prot_id":27337,"protein_code":"mArh-x0471_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0471_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -8.7810 13.9780 2.7690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1550 13.5930 5.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2050 16.0600 3.5060 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8740 14.3350 5.1890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2190 14.8490 -0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5780 15.4750 6.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3700 14.6380 1.5950 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9650 14.8750 3.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8600 14.3420 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4780 14.6130 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8370 15.0340 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0000 15.3020 -1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6430 15.4630 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1230 15.3550 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9470 15.0760 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3010 14.9140 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 8 1 0\n 1 9 1 0\n 8 3 2 0\n 8 4 1 0\n 9 10 1 0\n 4 2 1 0\n 4 6 1 0\n 5 10 2 0\n 5 11 1 0\n 10 7 1 0\n 11 12 2 0\n 11 16 1 0\n 7 16 1 0\n 16 15 2 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":217.12,"logp":2.68,"tpsa":61.27,"ha":16,"hacc":2,"hdon":2,"rots":3,"rings":2,"velec":84},{"id":27386,"smiles":"COc1ccc2sc(N)nc2c1","cmpd_id":195,"prot_id":27343,"protein_code":"mArh-x0574_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0574_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 12 13 0 0 0 0 0 0 0 0999 V2000\n 0.4840 13.9130 1.7450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8630 14.7100 2.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5290 14.8890 1.0890 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2090 14.8320 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7860 14.2920 2.0030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9270 15.0450 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6200 15.0740 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6050 14.8440 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6930 14.2940 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8880 14.5950 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2040 14.6020 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8950 14.7070 -0.4120 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 9 1 0\n 9 5 2 0\n 9 12 1 0\n 2 3 1 0\n 3 4 1 0\n 4 6 2 0\n 4 11 1 0\n 6 7 1 0\n 11 10 2 0\n 5 10 1 0\n 10 8 1 0\n 7 8 2 0\n 8 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":180.04,"logp":1.72,"tpsa":48.87,"ha":12,"hacc":3,"hdon":2,"rots":1,"rings":2,"velec":62},{"id":27387,"smiles":"NC(=O)c1cnc(C(F)(F)F)nc1","cmpd_id":198,"prot_id":27344,"protein_code":"mArh-x0587_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0587_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n -7.7990 15.1070 4.0960 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2660 15.0130 2.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4700 15.1320 2.5820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2760 14.8000 1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9920 14.8130 0.9810 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9050 14.8680 1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8000 14.5730 -0.6010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5140 14.6730 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6640 14.6360 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5650 14.6380 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3430 15.0100 -1.0960 F 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4480 13.4300 -1.9250 F 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9600 15.4440 -2.3930 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 6 2 0\n 4 9 1 0\n 6 5 1 0\n 9 7 2 0\n 5 8 2 0\n 8 7 1 0\n 8 10 1 0\n 10 11 1 0\n 10 12 1 0\n 10 13 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":191.03,"logp":0.59,"tpsa":68.87,"ha":13,"hacc":3,"hdon":1,"rots":1,"rings":1,"velec":70},{"id":27388,"smiles":"CNC(=O)c1ccc(S(N)(=O)=O)cc1","cmpd_id":250,"prot_id":27345,"protein_code":"mArh-x0591_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0591_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 14 0 0 0 0 0 0 0 0999 V2000\n -5.8310 14.5730 0.8250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7360 14.5730 1.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4550 14.8430 -0.6940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2620 14.7340 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1300 15.6240 -4.7620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8430 13.2890 -5.0680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2280 14.7870 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0790 15.1270 -6.1700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5580 15.3930 -2.7020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6830 15.3610 -3.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4640 14.7160 -3.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1080 14.1260 -2.4310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9900 14.1750 -1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3690 14.6260 -5.0230 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 4 3 2 0\n 4 7 1 0\n 7 9 2 0\n 7 13 1 0\n 14 5 1 0\n 14 6 2 0\n 14 8 2 0\n 14 11 1 0\n 9 10 1 0\n 13 12 2 0\n 10 11 2 0\n 11 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":214.04,"logp":-0.31,"tpsa":89.26,"ha":14,"hacc":3,"hdon":2,"rots":2,"rings":1,"velec":76},{"id":27389,"smiles":"NC(=O)c1cnn(CCO)c1","cmpd_id":3954,"prot_id":27346,"protein_code":"mArh-x0592_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0592_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n -2.7960 14.9100 1.1250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2790 14.8360 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5860 14.8030 -1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7450 14.8000 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8240 14.9760 -1.1360 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3640 15.1080 3.0660 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5320 15.0020 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8820 14.7270 0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1820 14.6030 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0340 14.1320 2.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6630 14.6200 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 7 1 0\n 4 11 2 0\n 7 5 2 0\n 11 8 1 0\n 5 8 1 0\n 8 9 1 0\n 6 10 1 0\n 10 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":155.07,"logp":-1.03,"tpsa":81.14,"ha":11,"hacc":4,"hdon":2,"rots":3,"rings":1,"velec":60},{"id":27392,"smiles":"CCC(=O)Nc1nc(C)cs1","cmpd_id":282,"prot_id":27349,"protein_code":"mArh-x0626_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0626_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n -4.9620 14.6560 1.2970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6020 14.4720 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2450 14.8410 -0.5800 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3290 14.4730 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6350 14.6490 1.4030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1470 14.6770 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7310 14.7060 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5230 14.7350 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1610 14.6220 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8060 14.8640 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5080 14.8580 -1.0200 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 6 1 0\n 1 7 1 0\n 6 3 2 0\n 6 4 1 0\n 7 5 2 0\n 7 11 1 0\n 2 4 1 0\n 5 8 1 0\n 8 9 1 0\n 8 10 2 0\n 11 10 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":170.05,"logp":2.45,"tpsa":45.48,"ha":11,"hacc":3,"hdon":1,"rots":2,"rings":1,"velec":60},{"id":27398,"smiles":"NC(=O)[C@H]1CCCn2ccnc21","cmpd_id":3958,"prot_id":27355,"protein_code":"mArh-x0681_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0681_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 12 13 0 0 0 0 0 0 0 0999 V2000\n -4.5020 15.4790 -2.1400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4340 14.8020 -1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5150 14.4900 -2.5190 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4870 14.3420 -0.3200 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.5230 13.3620 0.7170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8330 15.5300 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9410 12.5980 -1.2700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2540 15.0450 1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5070 14.1900 1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4910 12.4720 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1320 12.0290 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6220 13.4110 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 4 2 1 6\n 4 6 1 0\n 4 12 1 0\n 6 8 1 0\n 12 5 1 0\n 12 7 2 0\n 5 9 1 0\n 5 10 1 0\n 9 8 1 0\n 10 11 2 0\n 7 11 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":165.09,"logp":0.25,"tpsa":60.91,"ha":12,"hacc":3,"hdon":1,"rots":1,"rings":2,"velec":64},{"id":27399,"smiles":"CCNc1ccc(C#N)cn1","cmpd_id":3834,"prot_id":27356,"protein_code":"mArh-x0685_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0685_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n -5.9660 14.9770 2.7470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8850 13.4690 3.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4100 14.9010 2.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2010 15.1610 -3.3030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3600 14.9110 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1500 14.8640 0.4480 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9640 14.9790 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3840 15.0170 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1900 14.9920 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6180 15.0840 -2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5680 14.9050 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 1 0\n 1 5 1 0\n 3 2 1 0\n 5 6 2 0\n 5 7 1 0\n 4 10 3 0\n 10 9 1 0\n 6 11 1 0\n 7 8 2 0\n 11 9 2 0\n 8 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":147.08,"logp":1.39,"tpsa":48.71,"ha":11,"hacc":3,"hdon":1,"rots":2,"rings":1,"velec":56},{"id":27401,"smiles":"CNc1ncccn1","cmpd_id":298,"prot_id":27358,"protein_code":"mArh-x0689_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0689_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -3.4300 14.9900 1.6770 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7130 15.2220 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2800 14.7730 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1830 14.5780 1.7890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0270 14.4650 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3190 14.8150 -0.3260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0620 14.5080 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1330 14.6730 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 4 2 0\n 3 6 1 0\n 4 5 1 0\n 6 8 2 0\n 5 7 2 0\n 7 8 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":109.06,"logp":0.52,"tpsa":37.81,"ha":8,"hacc":3,"hdon":1,"rots":1,"rings":1,"velec":42},{"id":27402,"smiles":"CS(=O)(=O)Nc1ccc(C(N)=O)cc1","cmpd_id":98,"prot_id":27359,"protein_code":"mArh-x0711_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0711_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 14 0 0 0 0 0 0 0 0999 V2000\n -1.6110 15.1660 -2.5640 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4270 12.9330 -4.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3090 14.8530 -4.0480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8220 14.8760 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4090 14.5330 1.6630 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0890 13.4570 -2.0280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7970 14.6290 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5550 14.6920 -0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9770 14.5500 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2010 14.7070 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2230 14.9410 -1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0470 15.0170 -2.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4830 14.6390 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5170 14.1120 -3.1460 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 1 14 1 0\n 4 7 2 0\n 4 12 1 0\n 14 2 1 0\n 14 3 2 0\n 14 6 2 0\n 7 9 1 0\n 12 11 2 0\n 5 13 1 0\n 13 8 2 0\n 13 10 1 0\n 9 10 2 0\n 10 11 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":214.04,"logp":0.16,"tpsa":89.26,"ha":14,"hacc":3,"hdon":2,"rots":3,"rings":1,"velec":76},{"id":27403,"smiles":"Cc1nn(C)c(C)c1CC(N)=O","cmpd_id":3959,"prot_id":27360,"protein_code":"mArh-x0722_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0722_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 12 12 0 0 0 0 0 0 0 0999 V2000\n -2.5010 14.8780 2.0250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8120 15.5740 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1010 15.2400 -0.9550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6770 15.1570 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6750 14.6600 0.9710 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2660 14.3920 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9500 13.5130 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3180 14.7670 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7150 14.5140 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6310 15.0990 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7300 15.4370 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0300 14.7130 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 2 0\n 1 5 1 0\n 4 2 1 0\n 4 10 1 0\n 5 6 1 0\n 5 8 1 0\n 3 12 2 0\n 12 7 1 0\n 12 11 1 0\n 10 8 2 0\n 10 11 1 0\n 8 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":167.11,"logp":0.06,"tpsa":60.91,"ha":12,"hacc":3,"hdon":1,"rots":2,"rings":1,"velec":66},{"id":27404,"smiles":"CNCc1cnn(-c2ccccc2)c1","cmpd_id":99,"prot_id":27361,"protein_code":"mArh-x0724_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0724_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 15 0 0 0 0 0 0 0 0999 V2000\n -8.3150 13.8140 4.4210 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9830 13.9420 5.7200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3140 15.0840 3.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4020 14.6460 0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6970 14.9010 2.3530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2000 14.7130 0.7590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2970 14.7560 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3510 14.8630 2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9840 14.6380 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7870 14.9270 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6330 15.0220 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6750 14.8230 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8670 14.5300 -2.1000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0250 14.4190 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 5 1 0\n 5 7 1 0\n 5 8 2 0\n 4 6 1 0\n 4 7 2 0\n 6 8 1 0\n 6 9 1 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 14 13 2 0\n 11 12 2 0\n 12 13 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":187.11,"logp":1.59,"tpsa":29.85,"ha":14,"hacc":3,"hdon":1,"rots":3,"rings":2,"velec":72},{"id":27410,"smiles":"CC(=O)N1[C@H]2CC[C@@H]1Cc1ncccc12","cmpd_id":3963,"prot_id":27367,"protein_code":"mArh-x0742_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0742_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 15 17 0 0 0 0 0 0 0 0999 V2000\n -4.6040 13.5170 -0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2720 12.3960 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9310 11.7730 -1.5860 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7400 14.3400 0.9950 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1000 14.1340 1.7890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5350 14.0830 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2540 14.1460 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3160 14.1770 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1100 14.1880 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0820 14.1820 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0370 14.1630 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6280 14.1770 -1.0840 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1160 15.6270 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7110 15.7590 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3980 11.9460 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 1 12 1 0\n 2 3 2 0\n 2 15 1 0\n 4 6 1 1\n 4 14 1 0\n 12 8 1 0\n 12 13 1 1\n 6 7 1 0\n 14 13 1 0\n 5 7 2 0\n 5 11 1 0\n 7 8 1 0\n 11 10 2 0\n 8 9 2 0\n 9 10 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":202.11,"logp":1.69,"tpsa":33.2,"ha":15,"hacc":2,"hdon":0,"rots":0,"rings":3,"velec":78},{"id":27411,"smiles":"O=C(O)[C@@H]1CCC[C@@H]1c1ccsc1","cmpd_id":3964,"prot_id":27368,"protein_code":"mArh-x0766_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0766_0_A_apo.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 0.4380 12.2410 -2.7650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2220 12.7920 -1.8830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1530 13.0960 -3.9680 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0080 11.1310 -2.6740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4320 13.4190 -4.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7730 14.8520 -4.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6640 15.3910 -3.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5380 14.4670 -3.7200 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5410 14.5190 -2.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8950 14.4350 -2.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3220 15.0060 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2160 14.8280 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7400 14.7770 -1.3110 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 3 1 1 1\n 1 4 1 0\n 3 5 1 0\n 3 8 1 0\n 5 6 1 0\n 8 7 1 0\n 8 9 1 1\n 6 7 1 0\n 9 10 2 0\n 9 12 1 0\n 10 13 1 0\n 12 11 2 0\n 13 11 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":196.06,"logp":2.72,"tpsa":37.3,"ha":13,"hacc":2,"hdon":1,"rots":2,"rings":2,"velec":70},{"id":27416,"smiles":"COc1cccc([C@H]2CCOC[C@H]2C(=O)O)c1","cmpd_id":3968,"prot_id":27373,"protein_code":"mArh-x0805_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0805_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -4.3450 15.4970 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1810 15.5290 -0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1110 14.6970 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4370 14.1500 -4.2120 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9380 14.8200 -2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2630 10.9150 -2.8150 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7200 14.0210 -3.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9680 12.7430 -1.8240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6830 13.0880 -3.5230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8520 12.9660 -2.7890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0820 13.7800 -1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4570 14.1750 -4.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4350 15.3210 -3.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7160 15.3860 -4.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6690 13.0760 -4.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3270 12.8410 -4.1280 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5560 12.1700 -2.8000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 5 2 0\n 3 11 1 0\n 5 7 1 0\n 11 10 2 0\n 4 14 1 0\n 4 15 1 0\n 14 13 1 0\n 15 16 1 0\n 7 9 2 0\n 12 7 1 1\n 6 17 1 0\n 17 8 2 0\n 16 17 1 1\n 9 10 1 0\n 12 13 1 0\n 12 16 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":236.1,"logp":1.9,"tpsa":55.76,"ha":17,"hacc":3,"hdon":1,"rots":3,"rings":2,"velec":92},{"id":27419,"smiles":"O=c1cc(I)cc[nH]1","cmpd_id":3971,"prot_id":27376,"protein_code":"mArh-x0837_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0837_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -5.6900 14.9880 1.3610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3290 14.9030 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5630 14.7800 0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4840 14.9030 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1620 14.9320 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5380 15.0010 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3460 15.0360 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9930 14.7860 -2.5870 I 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 7 1 0\n 2 3 2 0\n 2 4 1 0\n 7 6 2 0\n 4 5 2 0\n 5 6 1 0\n 5 8 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":220.93,"logp":0.98,"tpsa":32.86,"ha":8,"hacc":1,"hdon":1,"rots":0,"rings":1,"velec":42},{"id":27420,"smiles":"O=c1cc(Br)cc[nH]1","cmpd_id":3972,"prot_id":27377,"protein_code":"mArh-x0844_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0844_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -5.7750 14.8860 1.1520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3900 14.9090 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6270 14.8810 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5350 14.9920 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1960 15.0200 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6000 15.0250 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4300 14.9600 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0840 14.9390 -2.5360 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 7 1 0\n 2 3 2 0\n 2 4 1 0\n 7 6 2 0\n 4 5 2 0\n 5 6 1 0\n 5 8 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":172.95,"logp":1.14,"tpsa":32.86,"ha":8,"hacc":1,"hdon":1,"rots":0,"rings":1,"velec":42},{"id":27421,"smiles":"Brc1ccnc2ncccc12","cmpd_id":3973,"prot_id":27378,"protein_code":"mArh-x0849_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0849_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n -3.2530 15.0620 1.9700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3700 15.2660 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5010 15.4110 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9870 14.6590 1.9300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3810 15.3090 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1260 14.8950 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1450 14.5600 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2490 14.6660 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8790 14.8680 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1250 14.9910 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4600 15.5310 -2.6360 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 2 0\n 1 6 1 0\n 5 3 1 0\n 6 4 2 0\n 6 10 1 0\n 2 3 2 0\n 2 10 1 0\n 2 11 1 0\n 10 9 2 0\n 4 7 1 0\n 7 8 2 0\n 8 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":207.96,"logp":2.39,"tpsa":25.78,"ha":11,"hacc":2,"hdon":0,"rots":0,"rings":2,"velec":54},{"id":27422,"smiles":"N#Cc1cc(Br)ccc1O","cmpd_id":3974,"prot_id":27379,"protein_code":"mArh-x0852_0_B","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0852_0_B_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n -9.5480 17.6680 7.2020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3650 15.3460 4.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6860 14.8960 5.9260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1890 16.4790 4.9390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3690 17.1300 6.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8810 16.9420 3.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7550 16.2610 2.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9690 15.1310 2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2680 14.6800 3.6210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6110 16.9560 1.0870 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 3 0\n 5 4 1 0\n 2 3 1 0\n 2 4 2 0\n 2 9 1 0\n 4 6 1 0\n 9 8 2 0\n 6 7 2 0\n 7 8 1 0\n 7 10 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":196.95,"logp":2.03,"tpsa":44.02,"ha":10,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":50},{"id":27425,"smiles":"O=C1CNC(=O)N1","cmpd_id":3977,"prot_id":27382,"protein_code":"mArh-x0895_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0895_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -4.5360 15.3280 0.6820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4010 14.6850 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3540 14.3650 1.8250 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7170 15.1660 1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5960 14.6590 -0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3140 15.1360 -1.5770 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8710 15.0430 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 1 7 1 0\n 4 2 1 0\n 7 5 1 0\n 7 6 2 0\n 2 3 2 0\n 2 5 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":100.03,"logp":-1.17,"tpsa":58.2,"ha":7,"hacc":2,"hdon":2,"rots":0,"rings":1,"velec":38},{"id":27426,"smiles":"O=C1CNC(=O)N1","cmpd_id":3977,"prot_id":27383,"protein_code":"mArh-x0895_1_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0895_1_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -4.4730 14.8990 -0.5790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6400 14.8150 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5200 14.7150 1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0310 14.9750 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8110 14.7280 1.5030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0850 14.7100 1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9110 14.7710 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 1 7 1 0\n 4 2 1 0\n 7 5 1 0\n 7 6 2 0\n 2 3 2 0\n 2 5 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":100.03,"logp":-1.17,"tpsa":58.2,"ha":7,"hacc":2,"hdon":2,"rots":0,"rings":1,"velec":38},{"id":27427,"smiles":"O=C1CCCN1","cmpd_id":3978,"prot_id":27384,"protein_code":"mArh-x0900_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0900_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n -4.7660 15.1090 -1.0570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8820 14.9740 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0230 15.0060 -0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5280 14.7780 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0890 15.2490 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5570 15.1450 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 6 1 0\n 2 3 2 0\n 2 4 1 0\n 6 5 1 0\n 4 5 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":85.05,"logp":-0.1,"tpsa":29.1,"ha":6,"hacc":1,"hdon":1,"rots":0,"rings":1,"velec":34},{"id":27429,"smiles":"Oc1ccccn1","cmpd_id":1605,"prot_id":27386,"protein_code":"mArh-x0905_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0905_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -5.3530 15.0950 0.7230 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7900 15.1140 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0970 15.0090 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9420 15.1980 -1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5770 15.2370 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1040 15.1880 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0200 15.1240 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 1 7 1 0\n 2 3 1 0\n 2 4 1 0\n 7 6 2 0\n 4 5 2 0\n 5 6 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":95.04,"logp":0.79,"tpsa":33.12,"ha":7,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":36},{"id":27431,"smiles":"Nc1nnc[nH]1","cmpd_id":3979,"prot_id":27388,"protein_code":"mArh-x0910_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0910_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n -2.5990 14.8040 -1.6450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7720 14.8660 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0800 14.7880 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1140 15.0430 0.6780 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9420 14.9930 1.4290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4240 14.7090 -0.7130 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 2 0\n 2 6 1 0\n 4 5 1 0\n 6 3 1 0\n 3 5 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":84.04,"logp":-0.61,"tpsa":67.59,"ha":6,"hacc":3,"hdon":2,"rots":0,"rings":1,"velec":32},{"id":27432,"smiles":"Nc1nnc[nH]1","cmpd_id":3979,"prot_id":27389,"protein_code":"mArh-x0910_1_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0910_1_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n -7.7580 14.0270 1.2610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7780 14.6790 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8770 15.7070 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7820 15.0550 -0.6740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5810 15.7160 -0.9200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6100 15.0710 1.2210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 2 0\n 2 6 1 0\n 4 5 1 0\n 6 3 1 0\n 3 5 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":84.04,"logp":-0.61,"tpsa":67.59,"ha":6,"hacc":3,"hdon":2,"rots":0,"rings":1,"velec":32},{"id":27439,"smiles":"O=c1cccn[nH]1","cmpd_id":3981,"prot_id":27396,"protein_code":"mArh-x0926_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0926_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -3.3320 15.2510 -1.4070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5560 15.1710 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7630 14.9540 -0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9390 15.3610 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6910 15.1440 -1.4810 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5960 15.4730 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8250 15.3980 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 1 0\n 1 7 2 0\n 5 2 1 0\n 7 6 1 0\n 2 3 2 0\n 2 4 1 0\n 4 6 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":96.03,"logp":-0.23,"tpsa":45.75,"ha":7,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":36},{"id":27440,"smiles":"NC1NCCCN1","cmpd_id":3982,"prot_id":27397,"protein_code":"mArh-x0933_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0933_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -6.0720 14.6340 2.0400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1810 14.8000 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8200 15.4400 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9470 15.1180 1.5580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9950 14.7920 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3890 14.7400 -0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3730 15.0430 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 1 0\n 2 6 1 0\n 4 3 1 0\n 6 7 1 0\n 3 5 1 0\n 5 7 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":101.1,"logp":-1.19,"tpsa":50.08,"ha":7,"hacc":3,"hdon":3,"rots":0,"rings":1,"velec":42},{"id":27447,"smiles":"N#Cc1c[nH]cn1","cmpd_id":3984,"prot_id":27404,"protein_code":"mArh-x0962_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0962_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -2.3680 14.8970 -2.2280 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0530 14.9340 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8740 15.0050 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3970 15.0690 1.0500 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6030 15.1380 1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7960 15.0680 1.0030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2750 15.0110 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 1 0\n 3 7 2 0\n 4 5 2 0\n 7 6 1 0\n 5 6 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":93.03,"logp":0.28,"tpsa":52.47,"ha":7,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":34},{"id":27448,"smiles":"N#Cc1c[nH]cn1","cmpd_id":3984,"prot_id":27405,"protein_code":"mArh-x0962_1_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0962_1_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -3.5300 15.1800 -1.6110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3450 15.0670 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4090 14.9080 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2960 14.9920 1.4110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6820 14.7370 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5330 14.5290 0.7020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7160 14.6330 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 1 0\n 3 7 2 0\n 4 5 2 0\n 7 6 1 0\n 5 6 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":93.03,"logp":0.28,"tpsa":52.47,"ha":7,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":34},{"id":27449,"smiles":"N#Cc1c[nH]cn1","cmpd_id":3984,"prot_id":27406,"protein_code":"mArh-x0962_2_B","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0962_2_B_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -10.6730 16.3780 1.0500 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0040 15.9990 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1370 15.5770 2.9530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8190 16.3570 3.9220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8840 15.5810 4.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7620 14.2510 4.1060 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5250 14.3230 3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 1 0\n 3 7 2 0\n 4 5 2 0\n 7 6 1 0\n 5 6 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":93.03,"logp":0.28,"tpsa":52.47,"ha":7,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":34},{"id":27451,"smiles":"c1cnc2ncccc2c1","cmpd_id":3985,"prot_id":27408,"protein_code":"mArh-x0967_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0967_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 11 0 0 0 0 0 0 0 0999 V2000\n -7.1200 14.7330 -0.6850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2970 14.6110 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8320 14.6240 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0740 14.9330 -1.7190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7690 14.8360 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7590 15.0310 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0520 15.0470 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7360 14.9570 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1340 14.8400 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9500 14.7230 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 2 0\n 1 5 1 0\n 3 2 1 0\n 5 4 2 0\n 5 9 1 0\n 2 10 2 0\n 10 9 1 0\n 4 6 1 0\n 6 7 2 0\n 9 8 2 0\n 7 8 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":130.05,"logp":1.63,"tpsa":25.78,"ha":10,"hacc":2,"hdon":0,"rots":0,"rings":2,"velec":48},{"id":27452,"smiles":"Nc1nnc2ccccn12","cmpd_id":3986,"prot_id":27409,"protein_code":"mArh-x0969_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0969_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 11 0 0 0 0 0 0 0 0999 V2000\n -6.5580 14.9460 2.5990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4710 14.8940 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6220 14.9690 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4740 14.7800 0.4070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5950 15.0530 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9390 14.8410 -0.8850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3000 15.2010 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2690 15.0240 0.5890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9850 15.2780 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9620 15.1910 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 2 0\n 2 8 1 0\n 4 6 1 0\n 8 3 1 0\n 8 10 1 0\n 3 5 1 0\n 3 6 2 0\n 5 7 2 0\n 7 9 1 0\n 9 10 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":134.06,"logp":0.14,"tpsa":56.94,"ha":10,"hacc":3,"hdon":2,"rots":0,"rings":2,"velec":50},{"id":27455,"smiles":"Clc1ccc2nnnn2n1","cmpd_id":3989,"prot_id":27412,"protein_code":"mArh-x1018_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x1018_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 11 0 0 0 0 0 0 0 0999 V2000\n -2.9960 14.7780 -0.8580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6740 14.7030 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3430 14.6780 0.9660 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6990 14.6200 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3730 14.8710 -2.1550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4060 14.6490 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6640 14.8920 -2.2750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1190 14.7360 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1300 14.8070 -1.0170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4510 14.8100 -0.7480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 1 0\n 1 8 2 0\n 5 7 2 0\n 8 6 1 0\n 8 9 1 0\n 2 3 1 0\n 2 4 1 0\n 2 10 2 0\n 4 6 2 0\n 10 9 1 0\n 7 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":155,"logp":0.17,"tpsa":55.97,"ha":10,"hacc":5,"hdon":0,"rots":0,"rings":2,"velec":50},{"id":30159,"smiles":"c1ncc2c(n1)NCC2","cmpd_id":5067,"prot_id":30101,"protein_code":"mArh-EU0034_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0034_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 10 0 0 0 0 0 0 0 0999 V2000\n 0.0400 14.4560 -0.6450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8000 14.9200 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3460 14.7740 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0210 14.7460 1.4890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1570 14.5610 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4210 15.0910 1.3640 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0340 14.5720 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1840 14.8630 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5090 14.8630 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 2 0\n 1 7 1 0\n 5 3 1 0\n 7 4 2 0\n 2 3 1 0\n 2 9 1 0\n 3 8 2 0\n 9 6 1 0\n 8 4 1 0\n 8 6 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":121.06,"logp":0.44,"tpsa":37.81,"ha":9,"hacc":3,"hdon":1,"rots":0,"rings":2,"velec":46},{"id":30160,"smiles":"Cc1n[nH]c(N)c1C#N","cmpd_id":5068,"prot_id":30102,"protein_code":"mArh-EU0046_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0046_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n -1.5010 14.7940 1.7760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3950 15.2110 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0480 14.9310 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8610 14.6430 1.6930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2680 14.6540 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5090 14.4710 -0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1110 14.8330 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1320 14.7840 -2.9800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0940 14.8120 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 2 0\n 1 4 1 0\n 3 2 1 0\n 3 7 1 0\n 4 5 1 0\n 7 5 2 0\n 7 9 1 0\n 5 6 1 0\n 9 8 3 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":122.06,"logp":0.17,"tpsa":78.49,"ha":9,"hacc":3,"hdon":2,"rots":0,"rings":1,"velec":46},{"id":30162,"smiles":"NCc1cncc(Br)c1","cmpd_id":5069,"prot_id":30104,"protein_code":"mArh-EU0056_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0056_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n -8.1330 13.6130 4.2430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4020 14.8060 3.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5930 14.7380 2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5130 14.5890 -0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2090 14.8390 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5150 14.8460 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1830 14.7010 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1840 14.6190 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6560 15.2110 1.0530 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 5 2 0\n 3 8 1 0\n 5 6 1 0\n 8 4 2 0\n 4 7 1 0\n 7 6 2 0\n 6 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":185.98,"logp":1.3,"tpsa":38.91,"ha":9,"hacc":2,"hdon":1,"rots":1,"rings":1,"velec":48},{"id":30163,"smiles":"CC(=O)Nc1nccs1","cmpd_id":5070,"prot_id":30105,"protein_code":"mArh-EU0087_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0087_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n -3.6130 14.5990 1.4620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0200 14.3890 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7990 14.6750 -0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7750 14.5670 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2680 14.5790 1.5970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3630 14.6430 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1730 14.6060 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4310 14.6720 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1200 14.7170 -0.8350 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 1 6 1 0\n 4 2 1 0\n 4 3 2 0\n 6 5 2 0\n 6 9 1 0\n 5 7 1 0\n 7 8 2 0\n 9 8 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":142.02,"logp":1.75,"tpsa":45.48,"ha":9,"hacc":3,"hdon":1,"rots":1,"rings":1,"velec":48},{"id":30164,"smiles":"Cc1ccncc1CO","cmpd_id":5071,"prot_id":30106,"protein_code":"mArh-EU0123_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0123_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n -3.5580 14.9800 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0120 15.2320 -1.3460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2710 15.3460 3.0390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7600 15.0070 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0220 14.6080 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2430 14.2110 2.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1040 14.7210 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7930 15.5360 -1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6530 15.4510 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 4 5 2 0\n 4 9 1 0\n 2 7 2 0\n 2 8 1 0\n 7 5 1 0\n 8 9 2 0\n 3 6 1 0\n 6 5 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":123.07,"logp":0.88,"tpsa":33.12,"ha":9,"hacc":2,"hdon":1,"rots":1,"rings":1,"velec":48},{"id":30165,"smiles":"Cc1nc(C#N)c(N)o1","cmpd_id":5072,"prot_id":30107,"protein_code":"mArh-EU0144_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0144_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n -6.4080 14.4600 -0.6150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3650 14.5550 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0300 14.9480 1.5260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9300 14.6130 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3560 14.6910 -2.3530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0670 14.7120 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7700 15.3810 1.5550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1330 14.7030 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8440 15.0140 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 2 0\n 1 6 1 0\n 4 2 1 0\n 4 3 1 0\n 6 8 1 0\n 6 9 2 0\n 3 9 1 0\n 9 7 1 0\n 5 8 3 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":123.04,"logp":0.44,"tpsa":75.84,"ha":9,"hacc":4,"hdon":1,"rots":0,"rings":1,"velec":46},{"id":30166,"smiles":"NCCn1ccccc1=O","cmpd_id":5073,"prot_id":30108,"protein_code":"mArh-EU0172_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0172_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n -6.8990 14.8330 2.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8030 14.2250 3.6700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4050 14.8790 -0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3690 13.7710 1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5210 14.3360 0.6760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1630 14.3470 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3830 14.8480 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9690 15.4070 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3100 15.4450 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1650 14.8920 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 4 5 1 0\n 3 10 2 0\n 10 5 1 0\n 10 9 1 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":138.08,"logp":-0.19,"tpsa":48.02,"ha":10,"hacc":3,"hdon":1,"rots":2,"rings":1,"velec":54},{"id":30167,"smiles":"NCC(=O)Nc1nccs1","cmpd_id":5074,"prot_id":30109,"protein_code":"mArh-EU0238_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0238_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n -6.3420 14.4190 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4970 14.3760 0.6190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0280 14.5280 -0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3280 14.6740 -0.7250 S 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0530 14.5290 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9220 14.6390 1.5090 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6470 14.6400 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5920 14.5590 1.7520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4520 14.6750 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6560 14.8450 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 5 1 0\n 5 3 2 0\n 5 6 1 0\n 4 7 1 0\n 4 10 1 0\n 7 6 1 0\n 7 8 2 0\n 10 9 2 0\n 8 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":157.03,"logp":0.04,"tpsa":68.01,"ha":10,"hacc":4,"hdon":2,"rots":2,"rings":1,"velec":54},{"id":30168,"smiles":"Nc1cnc2[nH]ncc2c1","cmpd_id":5075,"prot_id":30110,"protein_code":"mArh-EU0241_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0241_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 11 0 0 0 0 0 0 0 0999 V2000\n 0.5310 13.9670 -1.3020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5360 14.3410 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4970 14.4760 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5760 14.7500 1.7050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7240 14.9170 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9360 15.2080 1.5300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2710 15.0390 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8890 15.2820 0.5490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8890 14.8090 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7750 14.5300 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 10 1 0\n 3 4 1 0\n 10 9 2 0\n 4 5 2 0\n 5 6 1 0\n 5 9 1 0\n 6 8 1 0\n 9 7 1 0\n 8 7 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":134.06,"logp":0.54,"tpsa":67.59,"ha":10,"hacc":3,"hdon":2,"rots":0,"rings":2,"velec":50},{"id":30169,"smiles":"O=c1[nH]cnc2ccccc12","cmpd_id":5076,"prot_id":30111,"protein_code":"mArh-EU0291_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0291_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n -3.6050 14.9830 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6050 15.1520 -0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8520 15.0920 -2.2270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3680 15.1330 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2140 14.9280 1.7590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1180 14.7510 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2680 14.7670 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1510 14.5620 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0790 14.3530 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2260 14.4000 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8560 14.4880 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 2 0\n 1 7 1 0\n 2 4 1 0\n 7 6 2 0\n 7 8 1 0\n 4 5 2 0\n 5 6 1 0\n 6 11 1 0\n 11 10 2 0\n 8 9 2 0\n 9 10 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":146.05,"logp":0.92,"tpsa":45.75,"ha":11,"hacc":2,"hdon":1,"rots":0,"rings":2,"velec":54},{"id":30170,"smiles":"Nc1cnc2c(c1)COCC2","cmpd_id":5077,"prot_id":30112,"protein_code":"mArh-EU0293_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0293_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n -0.3430 14.3000 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7450 14.0630 -1.3250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0880 14.4970 0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5950 14.4510 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3210 14.5300 1.6470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7140 14.6300 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0860 14.7760 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9280 15.3200 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6970 14.9060 1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5260 14.7010 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2450 14.3880 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 2 0\n 1 11 1 0\n 4 6 1 0\n 11 5 2 0\n 3 7 1 0\n 3 8 1 0\n 7 6 1 0\n 8 9 1 0\n 6 10 2 0\n 5 10 1 0\n 10 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":150.08,"logp":0.74,"tpsa":48.14,"ha":11,"hacc":3,"hdon":1,"rots":0,"rings":2,"velec":58},{"id":30171,"smiles":"CNC(=O)c1ccc(=O)[nH]c1","cmpd_id":5078,"prot_id":30113,"protein_code":"mArh-EU0342_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0342_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n 0.5440 15.2690 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8260 15.0910 -0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0900 15.2550 -1.0190 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8110 14.8600 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5420 14.9940 0.6120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5760 14.5600 1.8300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2200 14.9720 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5020 15.1480 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7890 15.2480 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2660 14.8900 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8720 15.1760 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 1 0\n 4 6 2 0\n 4 7 1 0\n 3 11 2 0\n 11 5 1 0\n 11 9 1 0\n 7 8 1 0\n 7 10 2 0\n 5 10 1 0\n 8 9 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":152.06,"logp":-0.27,"tpsa":61.96,"ha":11,"hacc":2,"hdon":2,"rots":1,"rings":1,"velec":58},{"id":30173,"smiles":"NCc1cnc2ccccc2c1","cmpd_id":5080,"prot_id":30115,"protein_code":"mArh-EU0481_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0481_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 12 13 0 0 0 0 0 0 0 0999 V2000\n -8.2260 13.5140 3.9260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3100 14.7640 3.1740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4670 14.6730 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3670 14.7650 -0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1010 14.6930 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3220 14.7850 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9150 14.8930 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2250 15.0500 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8900 15.1090 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2500 15.0070 -1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9970 14.8340 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0370 14.6880 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 5 2 0\n 3 12 1 0\n 5 6 1 0\n 12 4 2 0\n 4 11 1 0\n 11 6 2 0\n 11 10 1 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":158.08,"logp":1.69,"tpsa":38.91,"ha":12,"hacc":2,"hdon":1,"rots":1,"rings":2,"velec":60},{"id":30175,"smiles":"NC(=O)C1=Cc2ccccc2OC1","cmpd_id":5082,"prot_id":30117,"protein_code":"mArh-EU0569_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0569_0_A_apo.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 -7.7330 15.0160 4.4650 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2950 15.0760 3.2630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3060 15.1050 -0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4460 14.8030 2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4890 15.3780 3.1190 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1100 14.7430 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3150 14.7150 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9260 14.5990 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1960 14.8100 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8300 15.1230 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2080 15.2140 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9430 15.0000 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1280 14.7020 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 1 0\n 2 5 2 0\n 4 6 2 0\n 4 13 1 0\n 3 12 1 0\n 3 13 1 0\n 12 7 2 0\n 12 11 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 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":175.06,"logp":0.95,"tpsa":52.32,"ha":13,"hacc":2,"hdon":1,"rots":1,"rings":2,"velec":66},{"id":30176,"smiles":"CNC(=O)Cn1cnc2ccccc21","cmpd_id":5083,"prot_id":30118,"protein_code":"mArh-EU0704_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0704_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 15 0 0 0 0 0 0 0 0999 V2000\n -7.7700 15.5050 4.7530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6890 15.7460 5.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1580 15.8850 3.0270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1770 15.3170 3.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0590 14.5870 1.4010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4460 14.2110 2.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2390 15.0570 -0.7840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7630 14.7320 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5300 14.6650 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4050 14.9040 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5130 15.1860 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7510 15.2500 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8910 15.0230 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8760 14.7890 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 4 3 2 0\n 4 6 1 0\n 6 5 1 0\n 5 8 1 0\n 5 14 1 0\n 8 9 2 0\n 8 13 1 0\n 14 7 2 0\n 7 13 1 0\n 13 12 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":189.09,"logp":0.78,"tpsa":46.92,"ha":14,"hacc":3,"hdon":1,"rots":2,"rings":2,"velec":72},{"id":30177,"smiles":"CCc1c(C(=O)NC)[nH]c(C)c1C(C)=O","cmpd_id":5084,"prot_id":30119,"protein_code":"mArh-EU0716_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0716_0_A_apo.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 -9.9320 16.3460 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8130 14.9190 5.2890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4280 15.8390 4.0660 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1320 15.0620 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0990 15.1660 3.0530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0270 15.4790 -1.3530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7630 15.1250 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4830 15.1440 2.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3190 15.3050 4.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5620 15.0200 6.5230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5160 15.0630 1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0280 15.0780 1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5170 15.0240 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2380 14.9780 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9080 14.4630 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 4 7 1 0\n 2 9 1 0\n 2 10 1 0\n 9 3 2 0\n 9 8 1 0\n 7 8 2 0\n 7 13 1 0\n 5 8 1 0\n 5 11 1 0\n 11 12 1 0\n 11 13 2 0\n 6 14 2 0\n 14 13 1 0\n 14 15 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":208.12,"logp":1.45,"tpsa":61.96,"ha":15,"hacc":2,"hdon":2,"rots":3,"rings":1,"velec":82},{"id":30179,"smiles":"Cc1ccc(NC(=O)N[C@@H](C)CO)cc1F","cmpd_id":5086,"prot_id":30121,"protein_code":"mArh-EU0815_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0815_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -9.6350 13.4300 5.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9320 14.9620 4.4990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4710 15.6750 7.0710 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2410 14.8820 5.1380 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.4860 14.7520 2.7680 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6820 15.3110 2.3910 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1960 15.6240 6.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7620 15.0270 3.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9130 14.7670 1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6470 15.0910 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9940 15.1850 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6530 14.9030 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9590 14.9860 -2.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9390 14.5390 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5560 14.4890 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7140 15.5990 -1.9220 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4 1 1 1\n 4 2 1 0\n 4 7 1 0\n 2 8 1 0\n 8 5 1 0\n 8 6 2 0\n 3 7 1 0\n 5 9 1 0\n 9 10 2 0\n 9 15 1 0\n 10 11 1 0\n 15 14 2 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 14 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":226.11,"logp":1.64,"tpsa":61.36,"ha":16,"hacc":2,"hdon":3,"rots":3,"rings":1,"velec":88},{"id":30180,"smiles":"CNC(=O)c1cc2ccc(F)cc2nc1C","cmpd_id":5087,"prot_id":30122,"protein_code":"mArh-EU0844_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0844_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -7.5550 14.5500 -0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7800 14.6560 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4550 15.9510 3.5220 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2990 14.6920 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1730 14.5410 4.7020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1880 14.6160 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4080 14.5990 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0900 14.8680 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4430 15.0530 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1580 15.0220 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5530 14.8230 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3580 14.9110 2.4670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7190 14.8110 2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5310 15.1440 3.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8620 14.7820 5.9570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4060 15.1140 -2.1420 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 2 0\n 1 6 1 0\n 4 2 1 0\n 4 13 1 0\n 6 7 2 0\n 6 11 1 0\n 3 14 2 0\n 14 5 1 0\n 14 13 1 0\n 13 12 2 0\n 5 15 1 0\n 7 8 1 0\n 11 10 2 0\n 11 12 1 0\n 8 9 2 0\n 8 16 1 0\n 9 10 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":218.09,"logp":2.04,"tpsa":41.99,"ha":16,"hacc":2,"hdon":1,"rots":1,"rings":2,"velec":82}],"cached_mol_lists":{"237049":[{"id":27354,"smiles":"COc1ccc(NC(=O)Nc2cccs2)cn1","cmpd_id":718,"prot_id":27311,"protein_code":"mArh-x0104_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0104_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -6.6350 14.9300 2.8150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4650 14.9390 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8580 14.8840 -2.3400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2290 14.8530 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0910 14.9550 4.6330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9010 15.1680 2.4860 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6060 14.7660 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3360 14.9030 -0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0640 14.7060 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1680 14.7910 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9370 15.0280 3.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2910 14.9890 5.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3760 15.1250 6.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7580 15.0930 7.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.6410 14.9480 6.1430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8110 14.8750 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.8730 14.8370 4.6140 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 10 1 0\n 1 11 1 0\n 10 9 2 0\n 10 16 1 0\n 11 5 1 0\n 11 6 2 0\n 2 3 1 0\n 3 4 1 0\n 4 7 2 0\n 4 8 1 0\n 7 9 1 0\n 8 16 2 0\n 5 12 1 0\n 12 13 2 0\n 12 17 1 0\n 13 14 1 0\n 17 15 1 0\n 14 15 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":249.06,"logp":2.8,"tpsa":63.25,"ha":17,"hacc":4,"hdon":2,"rots":3,"rings":2,"velec":88},{"id":27355,"smiles":"O=C(Nc1ccccc1)Nc1cccnc1","cmpd_id":3840,"prot_id":27312,"protein_code":"mArh-x0128_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0128_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -6.4860 14.8670 2.6480 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7160 15.2410 3.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6490 15.5340 2.3620 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0220 14.8880 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7640 15.2740 4.4740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8930 14.7550 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9220 18.0440 5.6860 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4150 14.8580 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0680 15.0570 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2020 15.1870 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6690 15.1120 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5830 16.0710 5.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7890 15.6790 6.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5540 16.4790 7.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0970 17.6460 6.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1670 17.2690 4.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 2 3 2 0\n 2 5 1 0\n 4 6 2 0\n 4 11 1 0\n 5 12 1 0\n 6 8 1 0\n 11 10 2 0\n 12 13 1 0\n 12 16 2 0\n 8 9 2 0\n 7 15 2 0\n 7 16 1 0\n 15 14 1 0\n 9 10 1 0\n 13 14 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":213.09,"logp":2.74,"tpsa":57.51,"ha":16,"hacc":2,"hdon":2,"rots":2,"rings":2,"velec":80},{"id":27366,"smiles":"OCC1CCN(c2ncccn2)CC1","cmpd_id":131,"prot_id":27323,"protein_code":"mArh-x0282_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0282_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 15 0 0 0 0 0 0 0 0999 V2000\n -3.3630 14.5800 0.5760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4740 13.9400 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5270 14.5460 0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2320 14.8020 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5170 14.5960 -0.8240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5280 15.1610 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2780 14.5230 1.5790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2560 14.3610 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0070 14.2400 1.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2870 15.0370 2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0050 14.6170 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1830 14.4730 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6500 14.4170 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0440 14.4260 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 8 1 0\n 1 9 1 0\n 1 11 1 0\n 8 6 1 0\n 9 10 1 0\n 11 5 2 0\n 11 7 1 0\n 2 3 1 0\n 4 2 1 0\n 4 6 1 0\n 4 10 1 0\n 5 12 1 0\n 12 13 2 0\n 7 14 2 0\n 14 13 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":193.12,"logp":0.69,"tpsa":49.25,"ha":14,"hacc":4,"hdon":1,"rots":2,"rings":2,"velec":76},{"id":27367,"smiles":"CNCC(=O)Nc1cc(C)ccn1","cmpd_id":3949,"prot_id":27324,"protein_code":"mArh-x0290_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0290_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n -7.6150 13.7870 1.2440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5090 14.8130 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3960 14.2090 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4350 14.3630 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0580 14.7030 1.5350 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2480 14.4170 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7130 14.5770 1.7490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7880 14.6840 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6890 14.7420 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4350 14.6820 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2910 14.6460 -2.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3250 14.6060 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5060 14.5480 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 4 6 1 0\n 3 6 2 0\n 6 5 1 0\n 5 8 1 0\n 8 7 2 0\n 8 9 1 0\n 7 13 1 0\n 13 12 2 0\n 9 10 2 0\n 10 11 1 0\n 10 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":179.11,"logp":1.2,"tpsa":57.51,"ha":13,"hacc":3,"hdon":2,"rots":3,"rings":1,"velec":70},{"id":27371,"smiles":"O=C(NCc1nc2ccccc2[nH]1)c1ccco1","cmpd_id":419,"prot_id":27328,"protein_code":"mArh-x0371_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0371_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 18 20 0 0 0 0 0 0 0 0999 V2000\n -8.2600 14.3580 2.9620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8550 15.3730 3.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5320 16.2150 3.0030 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3660 14.1990 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9210 14.6510 1.5000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9520 14.4460 5.6460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0820 14.5610 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9900 14.8090 -0.4470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0060 14.9720 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6260 15.1330 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9370 15.3550 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6070 15.4370 -1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9840 15.3050 -1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6640 15.0660 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6890 15.4230 5.0510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1610 16.2740 5.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7110 15.7940 7.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9970 14.7050 6.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 2 3 2 0\n 2 15 1 0\n 4 7 1 0\n 15 6 1 0\n 15 16 2 0\n 7 5 2 0\n 7 8 1 0\n 5 9 1 0\n 9 10 2 0\n 9 14 1 0\n 6 18 1 0\n 18 17 2 0\n 8 14 1 0\n 14 13 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 16 17 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":241.09,"logp":2.09,"tpsa":70.92,"ha":18,"hacc":3,"hdon":2,"rots":3,"rings":3,"velec":90},{"id":27374,"smiles":"NC(=O)c1c[nH]c(C2CC2)n1","cmpd_id":512,"prot_id":27331,"protein_code":"mArh-x0421_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0421_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n -3.7050 15.0780 -2.9380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9080 14.8950 -1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6770 14.8000 -1.9950 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5530 14.9170 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9100 14.9310 1.6130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9430 14.9440 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9330 14.8790 -0.3780 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0790 14.8890 0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3450 14.8130 1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6640 14.8940 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2270 13.6070 1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 6 2 0\n 4 7 1 0\n 6 5 1 0\n 7 8 2 0\n 5 8 1 0\n 9 8 1 0\n 9 10 1 0\n 9 11 1 0\n 10 11 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":151.07,"logp":0.39,"tpsa":71.77,"ha":11,"hacc":2,"hdon":2,"rots":2,"rings":2,"velec":58},{"id":27377,"smiles":"CS(=O)(=O)Cc1nc2ccccc2[nH]1","cmpd_id":3854,"prot_id":27334,"protein_code":"mArh-x0438_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0438_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 15 0 0 0 0 0 0 0 0999 V2000\n -7.1640 14.7430 -0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2860 15.6110 3.8620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6270 14.7950 3.0570 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6170 14.0650 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1330 14.3920 1.6160 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4870 16.5300 1.7390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3060 14.4050 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8010 14.9700 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0660 15.3330 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6870 15.4350 -1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0510 15.2100 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7770 14.8680 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1470 14.7450 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3990 15.3340 2.5330 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 7 2 0\n 1 8 1 0\n 7 4 1 0\n 7 5 1 0\n 8 9 2 0\n 8 13 1 0\n 14 2 1 0\n 14 3 2 0\n 14 4 1 0\n 14 6 2 0\n 5 13 1 0\n 13 12 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":210.05,"logp":1.11,"tpsa":62.82,"ha":14,"hacc":3,"hdon":1,"rots":2,"rings":2,"velec":74},{"id":27380,"smiles":"CC(C)C(=O)NCc1nc2ccccc2[nH]1","cmpd_id":3953,"prot_id":27337,"protein_code":"mArh-x0471_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0471_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -8.7810 13.9780 2.7690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1550 13.5930 5.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2050 16.0600 3.5060 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8740 14.3350 5.1890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2190 14.8490 -0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5780 15.4750 6.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3700 14.6380 1.5950 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9650 14.8750 3.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8600 14.3420 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4780 14.6130 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8370 15.0340 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0000 15.3020 -1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6430 15.4630 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1230 15.3550 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9470 15.0760 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3010 14.9140 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 8 1 0\n 1 9 1 0\n 8 3 2 0\n 8 4 1 0\n 9 10 1 0\n 4 2 1 0\n 4 6 1 0\n 5 10 2 0\n 5 11 1 0\n 10 7 1 0\n 11 12 2 0\n 11 16 1 0\n 7 16 1 0\n 16 15 2 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":217.12,"logp":2.68,"tpsa":61.27,"ha":16,"hacc":2,"hdon":2,"rots":3,"rings":2,"velec":84},{"id":27386,"smiles":"COc1ccc2sc(N)nc2c1","cmpd_id":195,"prot_id":27343,"protein_code":"mArh-x0574_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0574_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 12 13 0 0 0 0 0 0 0 0999 V2000\n 0.4840 13.9130 1.7450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8630 14.7100 2.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5290 14.8890 1.0890 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2090 14.8320 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7860 14.2920 2.0030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9270 15.0450 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6200 15.0740 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6050 14.8440 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6930 14.2940 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8880 14.5950 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2040 14.6020 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8950 14.7070 -0.4120 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 9 1 0\n 9 5 2 0\n 9 12 1 0\n 2 3 1 0\n 3 4 1 0\n 4 6 2 0\n 4 11 1 0\n 6 7 1 0\n 11 10 2 0\n 5 10 1 0\n 10 8 1 0\n 7 8 2 0\n 8 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":180.04,"logp":1.72,"tpsa":48.87,"ha":12,"hacc":3,"hdon":2,"rots":1,"rings":2,"velec":62},{"id":27387,"smiles":"NC(=O)c1cnc(C(F)(F)F)nc1","cmpd_id":198,"prot_id":27344,"protein_code":"mArh-x0587_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0587_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n -7.7990 15.1070 4.0960 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2660 15.0130 2.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4700 15.1320 2.5820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2760 14.8000 1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9920 14.8130 0.9810 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9050 14.8680 1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8000 14.5730 -0.6010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5140 14.6730 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6640 14.6360 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5650 14.6380 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3430 15.0100 -1.0960 F 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4480 13.4300 -1.9250 F 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9600 15.4440 -2.3930 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 6 2 0\n 4 9 1 0\n 6 5 1 0\n 9 7 2 0\n 5 8 2 0\n 8 7 1 0\n 8 10 1 0\n 10 11 1 0\n 10 12 1 0\n 10 13 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":191.03,"logp":0.59,"tpsa":68.87,"ha":13,"hacc":3,"hdon":1,"rots":1,"rings":1,"velec":70},{"id":27388,"smiles":"CNC(=O)c1ccc(S(N)(=O)=O)cc1","cmpd_id":250,"prot_id":27345,"protein_code":"mArh-x0591_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0591_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 14 0 0 0 0 0 0 0 0999 V2000\n -5.8310 14.5730 0.8250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7360 14.5730 1.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4550 14.8430 -0.6940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2620 14.7340 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1300 15.6240 -4.7620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8430 13.2890 -5.0680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2280 14.7870 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0790 15.1270 -6.1700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5580 15.3930 -2.7020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6830 15.3610 -3.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4640 14.7160 -3.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1080 14.1260 -2.4310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9900 14.1750 -1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3690 14.6260 -5.0230 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 4 3 2 0\n 4 7 1 0\n 7 9 2 0\n 7 13 1 0\n 14 5 1 0\n 14 6 2 0\n 14 8 2 0\n 14 11 1 0\n 9 10 1 0\n 13 12 2 0\n 10 11 2 0\n 11 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":214.04,"logp":-0.31,"tpsa":89.26,"ha":14,"hacc":3,"hdon":2,"rots":2,"rings":1,"velec":76},{"id":27389,"smiles":"NC(=O)c1cnn(CCO)c1","cmpd_id":3954,"prot_id":27346,"protein_code":"mArh-x0592_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0592_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n -2.7960 14.9100 1.1250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2790 14.8360 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5860 14.8030 -1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7450 14.8000 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8240 14.9760 -1.1360 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3640 15.1080 3.0660 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5320 15.0020 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8820 14.7270 0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1820 14.6030 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0340 14.1320 2.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6630 14.6200 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 7 1 0\n 4 11 2 0\n 7 5 2 0\n 11 8 1 0\n 5 8 1 0\n 8 9 1 0\n 6 10 1 0\n 10 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":155.07,"logp":-1.03,"tpsa":81.14,"ha":11,"hacc":4,"hdon":2,"rots":3,"rings":1,"velec":60},{"id":27392,"smiles":"CCC(=O)Nc1nc(C)cs1","cmpd_id":282,"prot_id":27349,"protein_code":"mArh-x0626_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0626_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n -4.9620 14.6560 1.2970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6020 14.4720 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2450 14.8410 -0.5800 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3290 14.4730 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6350 14.6490 1.4030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1470 14.6770 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7310 14.7060 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5230 14.7350 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1610 14.6220 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8060 14.8640 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5080 14.8580 -1.0200 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 6 1 0\n 1 7 1 0\n 6 3 2 0\n 6 4 1 0\n 7 5 2 0\n 7 11 1 0\n 2 4 1 0\n 5 8 1 0\n 8 9 1 0\n 8 10 2 0\n 11 10 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":170.05,"logp":2.45,"tpsa":45.48,"ha":11,"hacc":3,"hdon":1,"rots":2,"rings":1,"velec":60},{"id":27398,"smiles":"NC(=O)[C@H]1CCCn2ccnc21","cmpd_id":3958,"prot_id":27355,"protein_code":"mArh-x0681_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0681_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 12 13 0 0 0 0 0 0 0 0999 V2000\n -4.5020 15.4790 -2.1400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4340 14.8020 -1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5150 14.4900 -2.5190 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4870 14.3420 -0.3200 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.5230 13.3620 0.7170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8330 15.5300 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9410 12.5980 -1.2700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2540 15.0450 1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5070 14.1900 1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4910 12.4720 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1320 12.0290 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6220 13.4110 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 4 2 1 6\n 4 6 1 0\n 4 12 1 0\n 6 8 1 0\n 12 5 1 0\n 12 7 2 0\n 5 9 1 0\n 5 10 1 0\n 9 8 1 0\n 10 11 2 0\n 7 11 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":165.09,"logp":0.25,"tpsa":60.91,"ha":12,"hacc":3,"hdon":1,"rots":1,"rings":2,"velec":64},{"id":27399,"smiles":"CCNc1ccc(C#N)cn1","cmpd_id":3834,"prot_id":27356,"protein_code":"mArh-x0685_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0685_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n -5.9660 14.9770 2.7470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8850 13.4690 3.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4100 14.9010 2.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2010 15.1610 -3.3030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3600 14.9110 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1500 14.8640 0.4480 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9640 14.9790 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3840 15.0170 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1900 14.9920 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6180 15.0840 -2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5680 14.9050 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 1 0\n 1 5 1 0\n 3 2 1 0\n 5 6 2 0\n 5 7 1 0\n 4 10 3 0\n 10 9 1 0\n 6 11 1 0\n 7 8 2 0\n 11 9 2 0\n 8 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":147.08,"logp":1.39,"tpsa":48.71,"ha":11,"hacc":3,"hdon":1,"rots":2,"rings":1,"velec":56},{"id":27401,"smiles":"CNc1ncccn1","cmpd_id":298,"prot_id":27358,"protein_code":"mArh-x0689_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0689_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -3.4300 14.9900 1.6770 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7130 15.2220 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2800 14.7730 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1830 14.5780 1.7890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0270 14.4650 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3190 14.8150 -0.3260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0620 14.5080 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1330 14.6730 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 4 2 0\n 3 6 1 0\n 4 5 1 0\n 6 8 2 0\n 5 7 2 0\n 7 8 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":109.06,"logp":0.52,"tpsa":37.81,"ha":8,"hacc":3,"hdon":1,"rots":1,"rings":1,"velec":42},{"id":27402,"smiles":"CS(=O)(=O)Nc1ccc(C(N)=O)cc1","cmpd_id":98,"prot_id":27359,"protein_code":"mArh-x0711_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0711_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 14 0 0 0 0 0 0 0 0999 V2000\n -1.6110 15.1660 -2.5640 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4270 12.9330 -4.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3090 14.8530 -4.0480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8220 14.8760 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4090 14.5330 1.6630 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0890 13.4570 -2.0280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7970 14.6290 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5550 14.6920 -0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9770 14.5500 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2010 14.7070 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2230 14.9410 -1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0470 15.0170 -2.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4830 14.6390 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5170 14.1120 -3.1460 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 1 14 1 0\n 4 7 2 0\n 4 12 1 0\n 14 2 1 0\n 14 3 2 0\n 14 6 2 0\n 7 9 1 0\n 12 11 2 0\n 5 13 1 0\n 13 8 2 0\n 13 10 1 0\n 9 10 2 0\n 10 11 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":214.04,"logp":0.16,"tpsa":89.26,"ha":14,"hacc":3,"hdon":2,"rots":3,"rings":1,"velec":76},{"id":27403,"smiles":"Cc1nn(C)c(C)c1CC(N)=O","cmpd_id":3959,"prot_id":27360,"protein_code":"mArh-x0722_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0722_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 12 12 0 0 0 0 0 0 0 0999 V2000\n -2.5010 14.8780 2.0250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8120 15.5740 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1010 15.2400 -0.9550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6770 15.1570 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6750 14.6600 0.9710 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2660 14.3920 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9500 13.5130 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3180 14.7670 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7150 14.5140 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6310 15.0990 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7300 15.4370 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0300 14.7130 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 2 0\n 1 5 1 0\n 4 2 1 0\n 4 10 1 0\n 5 6 1 0\n 5 8 1 0\n 3 12 2 0\n 12 7 1 0\n 12 11 1 0\n 10 8 2 0\n 10 11 1 0\n 8 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":167.11,"logp":0.06,"tpsa":60.91,"ha":12,"hacc":3,"hdon":1,"rots":2,"rings":1,"velec":66},{"id":27404,"smiles":"CNCc1cnn(-c2ccccc2)c1","cmpd_id":99,"prot_id":27361,"protein_code":"mArh-x0724_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0724_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 15 0 0 0 0 0 0 0 0999 V2000\n -8.3150 13.8140 4.4210 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9830 13.9420 5.7200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3140 15.0840 3.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4020 14.6460 0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6970 14.9010 2.3530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2000 14.7130 0.7590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2970 14.7560 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3510 14.8630 2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9840 14.6380 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7870 14.9270 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6330 15.0220 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6750 14.8230 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8670 14.5300 -2.1000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0250 14.4190 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 5 1 0\n 5 7 1 0\n 5 8 2 0\n 4 6 1 0\n 4 7 2 0\n 6 8 1 0\n 6 9 1 0\n 9 10 2 0\n 9 14 1 0\n 10 11 1 0\n 14 13 2 0\n 11 12 2 0\n 12 13 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":187.11,"logp":1.59,"tpsa":29.85,"ha":14,"hacc":3,"hdon":1,"rots":3,"rings":2,"velec":72},{"id":27410,"smiles":"CC(=O)N1[C@H]2CC[C@@H]1Cc1ncccc12","cmpd_id":3963,"prot_id":27367,"protein_code":"mArh-x0742_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0742_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 15 17 0 0 0 0 0 0 0 0999 V2000\n -4.6040 13.5170 -0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2720 12.3960 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9310 11.7730 -1.5860 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7400 14.3400 0.9950 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1000 14.1340 1.7890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5350 14.0830 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2540 14.1460 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3160 14.1770 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1100 14.1880 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0820 14.1820 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0370 14.1630 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6280 14.1770 -1.0840 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1160 15.6270 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7110 15.7590 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3980 11.9460 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 1 12 1 0\n 2 3 2 0\n 2 15 1 0\n 4 6 1 1\n 4 14 1 0\n 12 8 1 0\n 12 13 1 1\n 6 7 1 0\n 14 13 1 0\n 5 7 2 0\n 5 11 1 0\n 7 8 1 0\n 11 10 2 0\n 8 9 2 0\n 9 10 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":202.11,"logp":1.69,"tpsa":33.2,"ha":15,"hacc":2,"hdon":0,"rots":0,"rings":3,"velec":78},{"id":27411,"smiles":"O=C(O)[C@@H]1CCC[C@@H]1c1ccsc1","cmpd_id":3964,"prot_id":27368,"protein_code":"mArh-x0766_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0766_0_A_apo.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 0.4380 12.2410 -2.7650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2220 12.7920 -1.8830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1530 13.0960 -3.9680 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0080 11.1310 -2.6740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4320 13.4190 -4.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7730 14.8520 -4.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6640 15.3910 -3.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5380 14.4670 -3.7200 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5410 14.5190 -2.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8950 14.4350 -2.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3220 15.0060 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2160 14.8280 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7400 14.7770 -1.3110 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 3 1 1 1\n 1 4 1 0\n 3 5 1 0\n 3 8 1 0\n 5 6 1 0\n 8 7 1 0\n 8 9 1 1\n 6 7 1 0\n 9 10 2 0\n 9 12 1 0\n 10 13 1 0\n 12 11 2 0\n 13 11 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":196.06,"logp":2.72,"tpsa":37.3,"ha":13,"hacc":2,"hdon":1,"rots":2,"rings":2,"velec":70},{"id":27416,"smiles":"COc1cccc([C@H]2CCOC[C@H]2C(=O)O)c1","cmpd_id":3968,"prot_id":27373,"protein_code":"mArh-x0805_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0805_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -4.3450 15.4970 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1810 15.5290 -0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1110 14.6970 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4370 14.1500 -4.2120 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9380 14.8200 -2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2630 10.9150 -2.8150 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7200 14.0210 -3.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9680 12.7430 -1.8240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6830 13.0880 -3.5230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8520 12.9660 -2.7890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0820 13.7800 -1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4570 14.1750 -4.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4350 15.3210 -3.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7160 15.3860 -4.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6690 13.0760 -4.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3270 12.8410 -4.1280 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5560 12.1700 -2.8000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 5 2 0\n 3 11 1 0\n 5 7 1 0\n 11 10 2 0\n 4 14 1 0\n 4 15 1 0\n 14 13 1 0\n 15 16 1 0\n 7 9 2 0\n 12 7 1 1\n 6 17 1 0\n 17 8 2 0\n 16 17 1 1\n 9 10 1 0\n 12 13 1 0\n 12 16 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":236.1,"logp":1.9,"tpsa":55.76,"ha":17,"hacc":3,"hdon":1,"rots":3,"rings":2,"velec":92},{"id":27419,"smiles":"O=c1cc(I)cc[nH]1","cmpd_id":3971,"prot_id":27376,"protein_code":"mArh-x0837_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0837_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -5.6900 14.9880 1.3610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3290 14.9030 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5630 14.7800 0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4840 14.9030 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1620 14.9320 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5380 15.0010 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3460 15.0360 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9930 14.7860 -2.5870 I 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 7 1 0\n 2 3 2 0\n 2 4 1 0\n 7 6 2 0\n 4 5 2 0\n 5 6 1 0\n 5 8 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":220.93,"logp":0.98,"tpsa":32.86,"ha":8,"hacc":1,"hdon":1,"rots":0,"rings":1,"velec":42},{"id":27420,"smiles":"O=c1cc(Br)cc[nH]1","cmpd_id":3972,"prot_id":27377,"protein_code":"mArh-x0844_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0844_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -5.7750 14.8860 1.1520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3900 14.9090 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6270 14.8810 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5350 14.9920 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1960 15.0200 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6000 15.0250 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4300 14.9600 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0840 14.9390 -2.5360 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 7 1 0\n 2 3 2 0\n 2 4 1 0\n 7 6 2 0\n 4 5 2 0\n 5 6 1 0\n 5 8 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":172.95,"logp":1.14,"tpsa":32.86,"ha":8,"hacc":1,"hdon":1,"rots":0,"rings":1,"velec":42},{"id":27421,"smiles":"Brc1ccnc2ncccc12","cmpd_id":3973,"prot_id":27378,"protein_code":"mArh-x0849_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0849_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n -3.2530 15.0620 1.9700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3700 15.2660 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5010 15.4110 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9870 14.6590 1.9300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3810 15.3090 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1260 14.8950 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1450 14.5600 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2490 14.6660 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8790 14.8680 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1250 14.9910 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4600 15.5310 -2.6360 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 2 0\n 1 6 1 0\n 5 3 1 0\n 6 4 2 0\n 6 10 1 0\n 2 3 2 0\n 2 10 1 0\n 2 11 1 0\n 10 9 2 0\n 4 7 1 0\n 7 8 2 0\n 8 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":207.96,"logp":2.39,"tpsa":25.78,"ha":11,"hacc":2,"hdon":0,"rots":0,"rings":2,"velec":54},{"id":27422,"smiles":"N#Cc1cc(Br)ccc1O","cmpd_id":3974,"prot_id":27379,"protein_code":"mArh-x0852_0_B","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0852_0_B_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n -9.5480 17.6680 7.2020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3650 15.3460 4.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6860 14.8960 5.9260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1890 16.4790 4.9390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3690 17.1300 6.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8810 16.9420 3.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7550 16.2610 2.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9690 15.1310 2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2680 14.6800 3.6210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6110 16.9560 1.0870 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 3 0\n 5 4 1 0\n 2 3 1 0\n 2 4 2 0\n 2 9 1 0\n 4 6 1 0\n 9 8 2 0\n 6 7 2 0\n 7 8 1 0\n 7 10 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":196.95,"logp":2.03,"tpsa":44.02,"ha":10,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":50},{"id":27425,"smiles":"O=C1CNC(=O)N1","cmpd_id":3977,"prot_id":27382,"protein_code":"mArh-x0895_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0895_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -4.5360 15.3280 0.6820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4010 14.6850 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3540 14.3650 1.8250 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7170 15.1660 1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5960 14.6590 -0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3140 15.1360 -1.5770 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8710 15.0430 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 1 7 1 0\n 4 2 1 0\n 7 5 1 0\n 7 6 2 0\n 2 3 2 0\n 2 5 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":100.03,"logp":-1.17,"tpsa":58.2,"ha":7,"hacc":2,"hdon":2,"rots":0,"rings":1,"velec":38},{"id":27426,"smiles":"O=C1CNC(=O)N1","cmpd_id":3977,"prot_id":27383,"protein_code":"mArh-x0895_1_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0895_1_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -4.4730 14.8990 -0.5790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6400 14.8150 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5200 14.7150 1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0310 14.9750 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8110 14.7280 1.5030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0850 14.7100 1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9110 14.7710 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 1 7 1 0\n 4 2 1 0\n 7 5 1 0\n 7 6 2 0\n 2 3 2 0\n 2 5 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":100.03,"logp":-1.17,"tpsa":58.2,"ha":7,"hacc":2,"hdon":2,"rots":0,"rings":1,"velec":38},{"id":27427,"smiles":"O=C1CCCN1","cmpd_id":3978,"prot_id":27384,"protein_code":"mArh-x0900_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0900_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n -4.7660 15.1090 -1.0570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8820 14.9740 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0230 15.0060 -0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5280 14.7780 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0890 15.2490 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5570 15.1450 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 6 1 0\n 2 3 2 0\n 2 4 1 0\n 6 5 1 0\n 4 5 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":85.05,"logp":-0.1,"tpsa":29.1,"ha":6,"hacc":1,"hdon":1,"rots":0,"rings":1,"velec":34},{"id":27429,"smiles":"Oc1ccccn1","cmpd_id":1605,"prot_id":27386,"protein_code":"mArh-x0905_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0905_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -5.3530 15.0950 0.7230 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7900 15.1140 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0970 15.0090 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9420 15.1980 -1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5770 15.2370 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1040 15.1880 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0200 15.1240 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 1 7 1 0\n 2 3 1 0\n 2 4 1 0\n 7 6 2 0\n 4 5 2 0\n 5 6 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":95.04,"logp":0.79,"tpsa":33.12,"ha":7,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":36},{"id":27431,"smiles":"Nc1nnc[nH]1","cmpd_id":3979,"prot_id":27388,"protein_code":"mArh-x0910_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0910_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n -2.5990 14.8040 -1.6450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7720 14.8660 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0800 14.7880 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1140 15.0430 0.6780 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9420 14.9930 1.4290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4240 14.7090 -0.7130 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 2 0\n 2 6 1 0\n 4 5 1 0\n 6 3 1 0\n 3 5 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":84.04,"logp":-0.61,"tpsa":67.59,"ha":6,"hacc":3,"hdon":2,"rots":0,"rings":1,"velec":32},{"id":27432,"smiles":"Nc1nnc[nH]1","cmpd_id":3979,"prot_id":27389,"protein_code":"mArh-x0910_1_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0910_1_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n -7.7580 14.0270 1.2610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7780 14.6790 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8770 15.7070 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7820 15.0550 -0.6740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5810 15.7160 -0.9200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6100 15.0710 1.2210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 2 0\n 2 6 1 0\n 4 5 1 0\n 6 3 1 0\n 3 5 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":84.04,"logp":-0.61,"tpsa":67.59,"ha":6,"hacc":3,"hdon":2,"rots":0,"rings":1,"velec":32},{"id":27439,"smiles":"O=c1cccn[nH]1","cmpd_id":3981,"prot_id":27396,"protein_code":"mArh-x0926_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0926_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -3.3320 15.2510 -1.4070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5560 15.1710 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7630 14.9540 -0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9390 15.3610 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6910 15.1440 -1.4810 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5960 15.4730 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8250 15.3980 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 1 0\n 1 7 2 0\n 5 2 1 0\n 7 6 1 0\n 2 3 2 0\n 2 4 1 0\n 4 6 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":96.03,"logp":-0.23,"tpsa":45.75,"ha":7,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":36},{"id":27440,"smiles":"NC1NCCCN1","cmpd_id":3982,"prot_id":27397,"protein_code":"mArh-x0933_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0933_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -6.0720 14.6340 2.0400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1810 14.8000 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8200 15.4400 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9470 15.1180 1.5580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9950 14.7920 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3890 14.7400 -0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3730 15.0430 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 1 0\n 2 6 1 0\n 4 3 1 0\n 6 7 1 0\n 3 5 1 0\n 5 7 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":101.1,"logp":-1.19,"tpsa":50.08,"ha":7,"hacc":3,"hdon":3,"rots":0,"rings":1,"velec":42},{"id":27447,"smiles":"N#Cc1c[nH]cn1","cmpd_id":3984,"prot_id":27404,"protein_code":"mArh-x0962_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0962_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -2.3680 14.8970 -2.2280 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0530 14.9340 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8740 15.0050 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3970 15.0690 1.0500 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6030 15.1380 1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7960 15.0680 1.0030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2750 15.0110 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 1 0\n 3 7 2 0\n 4 5 2 0\n 7 6 1 0\n 5 6 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":93.03,"logp":0.28,"tpsa":52.47,"ha":7,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":34},{"id":27448,"smiles":"N#Cc1c[nH]cn1","cmpd_id":3984,"prot_id":27405,"protein_code":"mArh-x0962_1_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0962_1_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -3.5300 15.1800 -1.6110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3450 15.0670 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4090 14.9080 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2960 14.9920 1.4110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6820 14.7370 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5330 14.5290 0.7020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7160 14.6330 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 1 0\n 3 7 2 0\n 4 5 2 0\n 7 6 1 0\n 5 6 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":93.03,"logp":0.28,"tpsa":52.47,"ha":7,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":34},{"id":27449,"smiles":"N#Cc1c[nH]cn1","cmpd_id":3984,"prot_id":27406,"protein_code":"mArh-x0962_2_B","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0962_2_B_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n -10.6730 16.3780 1.0500 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0040 15.9990 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1370 15.5770 2.9530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8190 16.3570 3.9220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8840 15.5810 4.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7620 14.2510 4.1060 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5250 14.3230 3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 1 0\n 3 7 2 0\n 4 5 2 0\n 7 6 1 0\n 5 6 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":93.03,"logp":0.28,"tpsa":52.47,"ha":7,"hacc":2,"hdon":1,"rots":0,"rings":1,"velec":34},{"id":27451,"smiles":"c1cnc2ncccc2c1","cmpd_id":3985,"prot_id":27408,"protein_code":"mArh-x0967_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0967_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 11 0 0 0 0 0 0 0 0999 V2000\n -7.1200 14.7330 -0.6850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2970 14.6110 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8320 14.6240 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0740 14.9330 -1.7190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7690 14.8360 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7590 15.0310 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0520 15.0470 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7360 14.9570 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1340 14.8400 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9500 14.7230 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 2 0\n 1 5 1 0\n 3 2 1 0\n 5 4 2 0\n 5 9 1 0\n 2 10 2 0\n 10 9 1 0\n 4 6 1 0\n 6 7 2 0\n 9 8 2 0\n 7 8 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":130.05,"logp":1.63,"tpsa":25.78,"ha":10,"hacc":2,"hdon":0,"rots":0,"rings":2,"velec":48},{"id":27452,"smiles":"Nc1nnc2ccccn12","cmpd_id":3986,"prot_id":27409,"protein_code":"mArh-x0969_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x0969_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 11 0 0 0 0 0 0 0 0999 V2000\n -6.5580 14.9460 2.5990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4710 14.8940 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6220 14.9690 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4740 14.7800 0.4070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5950 15.0530 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9390 14.8410 -0.8850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3000 15.2010 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2690 15.0240 0.5890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9850 15.2780 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9620 15.1910 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 2 0\n 2 8 1 0\n 4 6 1 0\n 8 3 1 0\n 8 10 1 0\n 3 5 1 0\n 3 6 2 0\n 5 7 2 0\n 7 9 1 0\n 9 10 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":134.06,"logp":0.14,"tpsa":56.94,"ha":10,"hacc":3,"hdon":2,"rots":0,"rings":2,"velec":50},{"id":27455,"smiles":"Clc1ccc2nnnn2n1","cmpd_id":3989,"prot_id":27412,"protein_code":"mArh-x1018_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-x1018_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 11 0 0 0 0 0 0 0 0999 V2000\n -2.9960 14.7780 -0.8580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6740 14.7030 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3430 14.6780 0.9660 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6990 14.6200 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3730 14.8710 -2.1550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4060 14.6490 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6640 14.8920 -2.2750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1190 14.7360 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1300 14.8070 -1.0170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4510 14.8100 -0.7480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 1 0\n 1 8 2 0\n 5 7 2 0\n 8 6 1 0\n 8 9 1 0\n 2 3 1 0\n 2 4 1 0\n 2 10 2 0\n 4 6 2 0\n 10 9 1 0\n 7 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":155,"logp":0.17,"tpsa":55.97,"ha":10,"hacc":5,"hdon":0,"rots":0,"rings":2,"velec":50},{"id":30159,"smiles":"c1ncc2c(n1)NCC2","cmpd_id":5067,"prot_id":30101,"protein_code":"mArh-EU0034_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0034_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 10 0 0 0 0 0 0 0 0999 V2000\n 0.0400 14.4560 -0.6450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8000 14.9200 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3460 14.7740 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0210 14.7460 1.4890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1570 14.5610 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4210 15.0910 1.3640 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0340 14.5720 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1840 14.8630 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5090 14.8630 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 2 0\n 1 7 1 0\n 5 3 1 0\n 7 4 2 0\n 2 3 1 0\n 2 9 1 0\n 3 8 2 0\n 9 6 1 0\n 8 4 1 0\n 8 6 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":121.06,"logp":0.44,"tpsa":37.81,"ha":9,"hacc":3,"hdon":1,"rots":0,"rings":2,"velec":46},{"id":30160,"smiles":"Cc1n[nH]c(N)c1C#N","cmpd_id":5068,"prot_id":30102,"protein_code":"mArh-EU0046_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0046_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n -1.5010 14.7940 1.7760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3950 15.2110 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0480 14.9310 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8610 14.6430 1.6930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2680 14.6540 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5090 14.4710 -0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1110 14.8330 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1320 14.7840 -2.9800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0940 14.8120 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 2 0\n 1 4 1 0\n 3 2 1 0\n 3 7 1 0\n 4 5 1 0\n 7 5 2 0\n 7 9 1 0\n 5 6 1 0\n 9 8 3 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":122.06,"logp":0.17,"tpsa":78.49,"ha":9,"hacc":3,"hdon":2,"rots":0,"rings":1,"velec":46},{"id":30162,"smiles":"NCc1cncc(Br)c1","cmpd_id":5069,"prot_id":30104,"protein_code":"mArh-EU0056_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0056_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n -8.1330 13.6130 4.2430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4020 14.8060 3.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5930 14.7380 2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5130 14.5890 -0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2090 14.8390 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5150 14.8460 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1830 14.7010 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1840 14.6190 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6560 15.2110 1.0530 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 5 2 0\n 3 8 1 0\n 5 6 1 0\n 8 4 2 0\n 4 7 1 0\n 7 6 2 0\n 6 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":185.98,"logp":1.3,"tpsa":38.91,"ha":9,"hacc":2,"hdon":1,"rots":1,"rings":1,"velec":48},{"id":30163,"smiles":"CC(=O)Nc1nccs1","cmpd_id":5070,"prot_id":30105,"protein_code":"mArh-EU0087_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0087_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n -3.6130 14.5990 1.4620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0200 14.3890 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7990 14.6750 -0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7750 14.5670 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2680 14.5790 1.5970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3630 14.6430 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1730 14.6060 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4310 14.6720 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1200 14.7170 -0.8350 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 1 6 1 0\n 4 2 1 0\n 4 3 2 0\n 6 5 2 0\n 6 9 1 0\n 5 7 1 0\n 7 8 2 0\n 9 8 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":142.02,"logp":1.75,"tpsa":45.48,"ha":9,"hacc":3,"hdon":1,"rots":1,"rings":1,"velec":48},{"id":30164,"smiles":"Cc1ccncc1CO","cmpd_id":5071,"prot_id":30106,"protein_code":"mArh-EU0123_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0123_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n -3.5580 14.9800 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0120 15.2320 -1.3460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2710 15.3460 3.0390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7600 15.0070 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0220 14.6080 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2430 14.2110 2.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1040 14.7210 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7930 15.5360 -1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6530 15.4510 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 4 5 2 0\n 4 9 1 0\n 2 7 2 0\n 2 8 1 0\n 7 5 1 0\n 8 9 2 0\n 3 6 1 0\n 6 5 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":123.07,"logp":0.88,"tpsa":33.12,"ha":9,"hacc":2,"hdon":1,"rots":1,"rings":1,"velec":48},{"id":30165,"smiles":"Cc1nc(C#N)c(N)o1","cmpd_id":5072,"prot_id":30107,"protein_code":"mArh-EU0144_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0144_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n -6.4080 14.4600 -0.6150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3650 14.5550 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0300 14.9480 1.5260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9300 14.6130 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3560 14.6910 -2.3530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0670 14.7120 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7700 15.3810 1.5550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1330 14.7030 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8440 15.0140 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 2 0\n 1 6 1 0\n 4 2 1 0\n 4 3 1 0\n 6 8 1 0\n 6 9 2 0\n 3 9 1 0\n 9 7 1 0\n 5 8 3 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":123.04,"logp":0.44,"tpsa":75.84,"ha":9,"hacc":4,"hdon":1,"rots":0,"rings":1,"velec":46},{"id":30166,"smiles":"NCCn1ccccc1=O","cmpd_id":5073,"prot_id":30108,"protein_code":"mArh-EU0172_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0172_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n -6.8990 14.8330 2.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8030 14.2250 3.6700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4050 14.8790 -0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3690 13.7710 1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5210 14.3360 0.6760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1630 14.3470 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3830 14.8480 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9690 15.4070 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3100 15.4450 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1650 14.8920 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 4 5 1 0\n 3 10 2 0\n 10 5 1 0\n 10 9 1 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":138.08,"logp":-0.19,"tpsa":48.02,"ha":10,"hacc":3,"hdon":1,"rots":2,"rings":1,"velec":54},{"id":30167,"smiles":"NCC(=O)Nc1nccs1","cmpd_id":5074,"prot_id":30109,"protein_code":"mArh-EU0238_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0238_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n -6.3420 14.4190 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4970 14.3760 0.6190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0280 14.5280 -0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3280 14.6740 -0.7250 S 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0530 14.5290 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9220 14.6390 1.5090 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6470 14.6400 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5920 14.5590 1.7520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4520 14.6750 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6560 14.8450 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 5 1 0\n 5 3 2 0\n 5 6 1 0\n 4 7 1 0\n 4 10 1 0\n 7 6 1 0\n 7 8 2 0\n 10 9 2 0\n 8 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":157.03,"logp":0.04,"tpsa":68.01,"ha":10,"hacc":4,"hdon":2,"rots":2,"rings":1,"velec":54},{"id":30168,"smiles":"Nc1cnc2[nH]ncc2c1","cmpd_id":5075,"prot_id":30110,"protein_code":"mArh-EU0241_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0241_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 10 11 0 0 0 0 0 0 0 0999 V2000\n 0.5310 13.9670 -1.3020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5360 14.3410 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4970 14.4760 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5760 14.7500 1.7050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7240 14.9170 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9360 15.2080 1.5300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2710 15.0390 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8890 15.2820 0.5490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8890 14.8090 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7750 14.5300 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 10 1 0\n 3 4 1 0\n 10 9 2 0\n 4 5 2 0\n 5 6 1 0\n 5 9 1 0\n 6 8 1 0\n 9 7 1 0\n 8 7 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":134.06,"logp":0.54,"tpsa":67.59,"ha":10,"hacc":3,"hdon":2,"rots":0,"rings":2,"velec":50},{"id":30169,"smiles":"O=c1[nH]cnc2ccccc12","cmpd_id":5076,"prot_id":30111,"protein_code":"mArh-EU0291_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0291_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n -3.6050 14.9830 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6050 15.1520 -0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8520 15.0920 -2.2270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3680 15.1330 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2140 14.9280 1.7590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1180 14.7510 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2680 14.7670 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1510 14.5620 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0790 14.3530 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2260 14.4000 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8560 14.4880 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 2 0\n 1 7 1 0\n 2 4 1 0\n 7 6 2 0\n 7 8 1 0\n 4 5 2 0\n 5 6 1 0\n 6 11 1 0\n 11 10 2 0\n 8 9 2 0\n 9 10 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":146.05,"logp":0.92,"tpsa":45.75,"ha":11,"hacc":2,"hdon":1,"rots":0,"rings":2,"velec":54},{"id":30170,"smiles":"Nc1cnc2c(c1)COCC2","cmpd_id":5077,"prot_id":30112,"protein_code":"mArh-EU0293_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0293_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n -0.3430 14.3000 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7450 14.0630 -1.3250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0880 14.4970 0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5950 14.4510 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3210 14.5300 1.6470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7140 14.6300 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0860 14.7760 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9280 15.3200 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6970 14.9060 1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5260 14.7010 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2450 14.3880 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 2 0\n 1 11 1 0\n 4 6 1 0\n 11 5 2 0\n 3 7 1 0\n 3 8 1 0\n 7 6 1 0\n 8 9 1 0\n 6 10 2 0\n 5 10 1 0\n 10 9 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":150.08,"logp":0.74,"tpsa":48.14,"ha":11,"hacc":3,"hdon":1,"rots":0,"rings":2,"velec":58},{"id":30171,"smiles":"CNC(=O)c1ccc(=O)[nH]c1","cmpd_id":5078,"prot_id":30113,"protein_code":"mArh-EU0342_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0342_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n 0.5440 15.2690 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8260 15.0910 -0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0900 15.2550 -1.0190 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8110 14.8600 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5420 14.9940 0.6120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5760 14.5600 1.8300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2200 14.9720 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5020 15.1480 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7890 15.2480 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2660 14.8900 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8720 15.1760 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 1 0\n 4 6 2 0\n 4 7 1 0\n 3 11 2 0\n 11 5 1 0\n 11 9 1 0\n 7 8 1 0\n 7 10 2 0\n 5 10 1 0\n 8 9 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":152.06,"logp":-0.27,"tpsa":61.96,"ha":11,"hacc":2,"hdon":2,"rots":1,"rings":1,"velec":58},{"id":30173,"smiles":"NCc1cnc2ccccc2c1","cmpd_id":5080,"prot_id":30115,"protein_code":"mArh-EU0481_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0481_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 12 13 0 0 0 0 0 0 0 0999 V2000\n -8.2260 13.5140 3.9260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3100 14.7640 3.1740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4670 14.6730 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3670 14.7650 -0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1010 14.6930 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3220 14.7850 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9150 14.8930 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2250 15.0500 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8900 15.1090 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2500 15.0070 -1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9970 14.8340 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0370 14.6880 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 5 2 0\n 3 12 1 0\n 5 6 1 0\n 12 4 2 0\n 4 11 1 0\n 11 6 2 0\n 11 10 1 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":158.08,"logp":1.69,"tpsa":38.91,"ha":12,"hacc":2,"hdon":1,"rots":1,"rings":2,"velec":60},{"id":30175,"smiles":"NC(=O)C1=Cc2ccccc2OC1","cmpd_id":5082,"prot_id":30117,"protein_code":"mArh-EU0569_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0569_0_A_apo.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 -7.7330 15.0160 4.4650 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2950 15.0760 3.2630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3060 15.1050 -0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4460 14.8030 2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4890 15.3780 3.1190 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1100 14.7430 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3150 14.7150 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9260 14.5990 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1960 14.8100 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8300 15.1230 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2080 15.2140 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9430 15.0000 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1280 14.7020 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 1 0\n 2 5 2 0\n 4 6 2 0\n 4 13 1 0\n 3 12 1 0\n 3 13 1 0\n 12 7 2 0\n 12 11 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 2 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":175.06,"logp":0.95,"tpsa":52.32,"ha":13,"hacc":2,"hdon":1,"rots":1,"rings":2,"velec":66},{"id":30176,"smiles":"CNC(=O)Cn1cnc2ccccc21","cmpd_id":5083,"prot_id":30118,"protein_code":"mArh-EU0704_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0704_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 14 15 0 0 0 0 0 0 0 0999 V2000\n -7.7700 15.5050 4.7530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6890 15.7460 5.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1580 15.8850 3.0270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1770 15.3170 3.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0590 14.5870 1.4010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4460 14.2110 2.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2390 15.0570 -0.7840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7630 14.7320 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5300 14.6650 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4050 14.9040 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5130 15.1860 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7510 15.2500 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8910 15.0230 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8760 14.7890 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 4 3 2 0\n 4 6 1 0\n 6 5 1 0\n 5 8 1 0\n 5 14 1 0\n 8 9 2 0\n 8 13 1 0\n 14 7 2 0\n 7 13 1 0\n 13 12 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":189.09,"logp":0.78,"tpsa":46.92,"ha":14,"hacc":3,"hdon":1,"rots":2,"rings":2,"velec":72},{"id":30177,"smiles":"CCc1c(C(=O)NC)[nH]c(C)c1C(C)=O","cmpd_id":5084,"prot_id":30119,"protein_code":"mArh-EU0716_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0716_0_A_apo.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 -9.9320 16.3460 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8130 14.9190 5.2890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4280 15.8390 4.0660 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1320 15.0620 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0990 15.1660 3.0530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0270 15.4790 -1.3530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7630 15.1250 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4830 15.1440 2.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3190 15.3050 4.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5620 15.0200 6.5230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5160 15.0630 1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0280 15.0780 1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5170 15.0240 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2380 14.9780 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9080 14.4630 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0\n 4 7 1 0\n 2 9 1 0\n 2 10 1 0\n 9 3 2 0\n 9 8 1 0\n 7 8 2 0\n 7 13 1 0\n 5 8 1 0\n 5 11 1 0\n 11 12 1 0\n 11 13 2 0\n 6 14 2 0\n 14 13 1 0\n 14 15 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":208.12,"logp":1.45,"tpsa":61.96,"ha":15,"hacc":2,"hdon":2,"rots":3,"rings":1,"velec":82},{"id":30179,"smiles":"Cc1ccc(NC(=O)N[C@@H](C)CO)cc1F","cmpd_id":5086,"prot_id":30121,"protein_code":"mArh-EU0815_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0815_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -9.6350 13.4300 5.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9320 14.9620 4.4990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4710 15.6750 7.0710 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2410 14.8820 5.1380 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.4860 14.7520 2.7680 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6820 15.3110 2.3910 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1960 15.6240 6.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7620 15.0270 3.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9130 14.7670 1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6470 15.0910 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9940 15.1850 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6530 14.9030 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9590 14.9860 -2.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9390 14.5390 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5560 14.4890 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7140 15.5990 -1.9220 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4 1 1 1\n 4 2 1 0\n 4 7 1 0\n 2 8 1 0\n 8 5 1 0\n 8 6 2 0\n 3 7 1 0\n 5 9 1 0\n 9 10 2 0\n 9 15 1 0\n 10 11 1 0\n 15 14 2 0\n 11 12 2 0\n 11 16 1 0\n 12 13 1 0\n 12 14 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":226.11,"logp":1.64,"tpsa":61.36,"ha":16,"hacc":2,"hdon":3,"rots":3,"rings":1,"velec":88},{"id":30180,"smiles":"CNC(=O)c1cc2ccc(F)cc2nc1C","cmpd_id":5087,"prot_id":30122,"protein_code":"mArh-EU0844_0_A","mol_type":"PR","molecule_protein":"/media/pdbs/mArh-EU0844_0_A_apo.pdb","lig_id":"LIG","chain_id":"Z","sdf_info":"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -7.5550 14.5500 -0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7800 14.6560 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4550 15.9510 3.5220 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2990 14.6920 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1730 14.5410 4.7020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1880 14.6160 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4080 14.5990 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0900 14.8680 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4430 15.0530 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1580 15.0220 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5530 14.8230 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3580 14.9110 2.4670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7190 14.8110 2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5310 15.1440 3.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8620 14.7820 5.9570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4060 15.1140 -2.1420 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 2 0\n 1 6 1 0\n 4 2 1 0\n 4 13 1 0\n 6 7 2 0\n 6 11 1 0\n 3 14 2 0\n 14 5 1 0\n 14 13 1 0\n 13 12 2 0\n 5 15 1 0\n 7 8 1 0\n 11 10 2 0\n 11 12 1 0\n 8 9 2 0\n 8 16 1 0\n 9 10 1 0\nM END\n","x_com":null,"y_com":null,"z_com":null,"mw":218.09,"logp":2.04,"tpsa":41.99,"ha":16,"hacc":2,"hdon":1,"rots":1,"rings":2,"velec":82}]},"duck_yank_data":{},"pandda_event_list":[],"pandda_site_list":[],"mol_group_on":237049,"target_on":61,"target_on_name":"mArh","isFetching":false,"app_on":"PREVIEW","group_type":"MC","hotspot_list":[],"savingState":"UNSET","seshListSaving":false,"targetUnrecognised":false,"uuid":"UNSET","sessionIdList":[]},"nglReducers":{"objectsInView":{"PROTEIN_61":{"name":"PROTEIN_61","prot_url":"https://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0091_0_B_apo.pdb","OBJECT_TYPE":"PROTEIN","nglProtStyle":"cartoon","display_div":"summary_view","representations":[{"lastKnownID":"066F0375-0F16-4359-9CBD-17A21E935DF8","uuid":"066F0375-0F16-4359-9CBD-17A21E935DF8","type":"cartoon","params":{"lazy":false,"visible":true,"quality":"medium","aspectRatio":5,"subdiv":6,"radialSegments":10,"tension":null,"capped":true,"smoothSheet":false,"radiusType":"sstruc","radiusData":{},"radiusSize":1,"radiusScale":0.7,"assembly":"default","defaultAssembly":"","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorScheme":"chainname","colorScale":"RdYlBu","colorReverse":false,"colorValue":9474192,"colorMode":"hcl","roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":true,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"sele":"","disableImpostor":false,"useWorker":true},"templateParams":{"aspectRatio":{"type":"number","precision":1,"max":10,"min":1,"rebuild":true},"subdiv":{"type":"integer","max":50,"min":1,"rebuild":true},"radialSegments":{"type":"integer","max":50,"min":1,"rebuild":true},"tension":{"type":"number","precision":1,"max":1,"min":0.1},"capped":{"type":"boolean","rebuild":true},"smoothSheet":{"type":"boolean","rebuild":true},"radiusType":{"type":"select","options":{"":"","vdw":"by vdW radius","covalent":"by covalent radius","sstruc":"by secondary structure","bfactor":"by bfactor","size":"size","data":"data","explicit":"explicit"}},"radiusData":{"type":"hidden"},"radiusSize":{"type":"number","precision":3,"max":10,"min":0.001},"radiusScale":{"type":"number","precision":3,"max":10,"min":0.001},"assembly":{"type":"select","options":{"default":"default","":"AU","UNITCELL":"UNITCELL","SUPERCELL":"SUPERCELL"},"rebuild":true},"defaultAssembly":{"type":"hidden"},"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":{"type":"select","update":"color","options":{"atomindex":"atomindex","bfactor":"bfactor","chainid":"chainid","chainindex":"chainindex","chainname":"chainname","densityfit":"densityfit","electrostatic":"electrostatic","element":"element","entityindex":"entityindex","entitytype":"entitytype","geoquality":"geoquality","hydrophobicity":"hydrophobicity","modelindex":"modelindex","moleculetype":"moleculetype","occupancy":"occupancy","partialcharge":"partialcharge","random":"random","randomcoilindex":"randomcoilindex","residueindex":"residueindex","resname":"resname","sstruc":"sstruc","uniform":"uniform","value":"value","volume":"volume"}},"colorScale":{"type":"select","update":"color","options":{"":"","OrRd":"[S] Orange-Red","PuBu":"[S] Purple-Blue","BuPu":"[S] Blue-Purple","Oranges":"[S] Oranges","BuGn":"[S] Blue-Green","YlOrBr":"[S] Yellow-Orange-Brown","YlGn":"[S] Yellow-Green","Reds":"[S] Reds","RdPu":"[S] Red-Purple","Greens":"[S] Greens","YlGnBu":"[S] Yellow-Green-Blue","Purples":"[S] Purples","GnBu":"[S] Green-Blue","Greys":"[S] Greys","YlOrRd":"[S] Yellow-Orange-Red","PuRd":"[S] Purple-Red","Blues":"[S] Blues","PuBuGn":"[S] Purple-Blue-Green","Viridis":"[D] Viridis","Spectral":"[D] Spectral","RdYlGn":"[D] Red-Yellow-Green","RdBu":"[D] Red-Blue","PiYG":"[D] Pink-Yellowgreen","PRGn":"[D] Purplered-Green","RdYlBu":"[D] Red-Yellow-Blue","BrBG":"[D] Brown-Bluegreen","RdGy":"[D] Red-Grey","PuOr":"[D] Purple-Orange","Set1":"[Q] Set1","Set2":"[Q] Set2","Set3":"[Q] Set3","Dark2":"[Q] Dark2","Paired":"[Q] Paired","Pastel1":"[Q] Pastel1","Pastel2":"[Q] Pastel2","Accent":"[Q] Accent","rainbow":"[?] Rainbow","rwb":"[?] Red-White-Blue"}},"colorReverse":{"type":"boolean","update":"color"},"colorValue":{"type":"color","update":"color"},"colorDomain":{"type":"hidden","update":"color"},"colorMode":{"type":"select","update":"color","options":{"":"","rgb":"Red Green Blue","hsv":"Hue Saturation Value","hsl":"Hue Saturation Lightness","hsi":"Hue Saturation Intensity","lab":"CIE L*a*b*","hcl":"Hue Chroma Lightness"}},"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"PROTEIN_61_MAIN":{"name":"PROTEIN_61_MAIN","prot_url":"https://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0091_0_B_apo.pdb","OBJECT_TYPE":"PROTEIN","nglProtStyle":"cartoon","display_div":"major_view","representations":[{"lastKnownID":"147D8EFA-6FA7-4022-8BEA-4568AEAB802F","uuid":"147D8EFA-6FA7-4022-8BEA-4568AEAB802F","type":"cartoon","params":{"lazy":false,"visible":true,"quality":"medium","aspectRatio":5,"subdiv":6,"radialSegments":10,"tension":null,"capped":true,"smoothSheet":false,"radiusType":"sstruc","radiusData":{},"radiusSize":1,"radiusScale":0.7,"assembly":"default","defaultAssembly":"","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorScheme":"chainname","colorScale":"RdYlBu","colorReverse":false,"colorValue":9474192,"colorMode":"hcl","roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":true,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"sele":"","disableImpostor":false,"useWorker":true},"templateParams":{"aspectRatio":{"type":"number","precision":1,"max":10,"min":1,"rebuild":true},"subdiv":{"type":"integer","max":50,"min":1,"rebuild":true},"radialSegments":{"type":"integer","max":50,"min":1,"rebuild":true},"tension":{"type":"number","precision":1,"max":1,"min":0.1},"capped":{"type":"boolean","rebuild":true},"smoothSheet":{"type":"boolean","rebuild":true},"radiusType":{"type":"select","options":{"":"","vdw":"by vdW radius","covalent":"by covalent radius","sstruc":"by secondary structure","bfactor":"by bfactor","size":"size","data":"data","explicit":"explicit"}},"radiusData":{"type":"hidden"},"radiusSize":{"type":"number","precision":3,"max":10,"min":0.001},"radiusScale":{"type":"number","precision":3,"max":10,"min":0.001},"assembly":{"type":"select","options":{"default":"default","":"AU","UNITCELL":"UNITCELL","SUPERCELL":"SUPERCELL"},"rebuild":true},"defaultAssembly":{"type":"hidden"},"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":{"type":"select","update":"color","options":{"atomindex":"atomindex","bfactor":"bfactor","chainid":"chainid","chainindex":"chainindex","chainname":"chainname","densityfit":"densityfit","electrostatic":"electrostatic","element":"element","entityindex":"entityindex","entitytype":"entitytype","geoquality":"geoquality","hydrophobicity":"hydrophobicity","modelindex":"modelindex","moleculetype":"moleculetype","occupancy":"occupancy","partialcharge":"partialcharge","random":"random","randomcoilindex":"randomcoilindex","residueindex":"residueindex","resname":"resname","sstruc":"sstruc","uniform":"uniform","value":"value","volume":"volume"}},"colorScale":{"type":"select","update":"color","options":{"":"","OrRd":"[S] Orange-Red","PuBu":"[S] Purple-Blue","BuPu":"[S] Blue-Purple","Oranges":"[S] Oranges","BuGn":"[S] Blue-Green","YlOrBr":"[S] Yellow-Orange-Brown","YlGn":"[S] Yellow-Green","Reds":"[S] Reds","RdPu":"[S] Red-Purple","Greens":"[S] Greens","YlGnBu":"[S] Yellow-Green-Blue","Purples":"[S] Purples","GnBu":"[S] Green-Blue","Greys":"[S] Greys","YlOrRd":"[S] Yellow-Orange-Red","PuRd":"[S] Purple-Red","Blues":"[S] Blues","PuBuGn":"[S] Purple-Blue-Green","Viridis":"[D] Viridis","Spectral":"[D] Spectral","RdYlGn":"[D] Red-Yellow-Green","RdBu":"[D] Red-Blue","PiYG":"[D] Pink-Yellowgreen","PRGn":"[D] Purplered-Green","RdYlBu":"[D] Red-Yellow-Blue","BrBG":"[D] Brown-Bluegreen","RdGy":"[D] Red-Grey","PuOr":"[D] Purple-Orange","Set1":"[Q] Set1","Set2":"[Q] Set2","Set3":"[Q] Set3","Dark2":"[Q] Dark2","Paired":"[Q] Paired","Pastel1":"[Q] Pastel1","Pastel2":"[Q] Pastel2","Accent":"[Q] Accent","rainbow":"[?] Rainbow","rwb":"[?] Red-White-Blue"}},"colorReverse":{"type":"boolean","update":"color"},"colorValue":{"type":"color","update":"color"},"colorDomain":{"type":"hidden","update":"color"},"colorMode":{"type":"select","update":"color","options":{"":"","rgb":"Red Green Blue","hsv":"Hue Saturation Value","hsl":"Hue Saturation Lightness","hsi":"Hue Saturation Intensity","lab":"CIE L*a*b*","hcl":"Hue Chroma Lightness"}},"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237050":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237050","radius":2,"colour":[0,0,1],"coords":[-3.859725040738518,13.680952944193976,-0.17635093424756906],"representations":[{"lastKnownID":"86623802-CF6F-40D8-B51C-68C0C7940B52","uuid":"86623802-CF6F-40D8-B51C-68C0C7940B52","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"disableImpostor":false,"useWorker":true},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237051":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237051","radius":6,"colour":[0,0,1],"coords":[-1.8539498403142078,17.21201232963033,-5.253835801591691],"representations":[{"lastKnownID":"DF0A44E4-60CF-4D0F-A125-702B6977DBD7","uuid":"DF0A44E4-60CF-4D0F-A125-702B6977DBD7","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"disableImpostor":false,"useWorker":true},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237052":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237052","radius":6,"colour":[0,0,1],"coords":[0.11621327273993079,10.963634693260673,-4.457854129001982],"representations":[{"lastKnownID":"3C9A0DE5-CBA7-490A-9768-747F55D8ED87","uuid":"3C9A0DE5-CBA7-490A-9768-747F55D8ED87","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"disableImpostor":false,"useWorker":true},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237053":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237053","radius":4,"colour":[0,0,1],"coords":[-5.430953396681713,26.509749488808584,-12.584404219650615],"representations":[{"lastKnownID":"E379583B-BEC0-4466-B0A7-D05E629F45FA","uuid":"E379583B-BEC0-4466-B0A7-D05E629F45FA","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"disableImpostor":false,"useWorker":true},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237054":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237054","radius":4,"colour":[0,0,1],"coords":[1.484605733371136,9.015084745741415,-9.271029543878287],"representations":[{"lastKnownID":"1989AF32-40AF-44D1-9709-C6E95F5452BC","uuid":"1989AF32-40AF-44D1-9709-C6E95F5452BC","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"disableImpostor":false,"useWorker":true},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237055":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237055","radius":4,"colour":[0,0,1],"coords":[3.7130501949275754,22.517464457228545,14.794465541326987],"representations":[{"lastKnownID":"F78F33D2-B509-4657-9820-588675E91B84","uuid":"F78F33D2-B509-4657-9820-588675E91B84","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"disableImpostor":false,"useWorker":true},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237056":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237056","radius":4,"colour":[0,0,1],"coords":[2.5141537506571168,26.114846684356742,15.005704906729166],"representations":[{"lastKnownID":"A3AFACB6-333F-4B90-B3D0-794C7FA5E91A","uuid":"A3AFACB6-333F-4B90-B3D0-794C7FA5E91A","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"disableImpostor":false,"useWorker":true},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237057":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237057","radius":6,"colour":[0,0,1],"coords":[6.250483344806771,18.037347942822752,7.949220139227515],"representations":[{"lastKnownID":"3027EC4F-69FC-489A-B709-497F643CF05E","uuid":"3027EC4F-69FC-489A-B709-497F643CF05E","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"disableImpostor":false,"useWorker":true},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237058":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237058","radius":2,"colour":[0,0,1],"coords":[7.3008661307609275,17.748704624323484,1.5449252652000094],"representations":[{"lastKnownID":"A2BF58AA-9E18-49AC-85AC-AC57629933E6","uuid":"A2BF58AA-9E18-49AC-85AC-AC57629933E6","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"disableImpostor":false,"useWorker":true},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237059":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237059","radius":2,"colour":[0,0,1],"coords":[6.749878784381892,32.17871828257014,2.1773687268298025],"representations":[{"lastKnownID":"BC9BB6AB-A282-49D4-92DB-2C8F2EF14E9E","uuid":"BC9BB6AB-A282-49D4-92DB-2C8F2EF14E9E","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"disableImpostor":false,"useWorker":true},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237060":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237060","radius":6,"colour":[0,0,1],"coords":[9.387423953933807,24.78420076118892,1.224084033836667],"representations":[{"lastKnownID":"38829084-3676-4373-BBBE-7154B8218C6F","uuid":"38829084-3676-4373-BBBE-7154B8218C6F","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"disableImpostor":false,"useWorker":true},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"MOLECULE-GROUP_237049":{"display_div":"summary_view","OBJECT_TYPE":"SPHERE","name":"MOLECULE-GROUP_237049","radius":6,"colour":[0,1,0],"coords":[-4.479348498659596,14.06594105455219,0.37727733889365583],"representations":[{"lastKnownID":"5115E447-66E7-4992-9DF7-9EC014B822E7","uuid":"5115E447-66E7-4992-9DF7-9EC014B822E7","type":"buffer","params":{"lazy":false,"visible":true,"quality":"medium","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorReverse":false,"roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":false,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"disableImpostor":false,"useWorker":true},"templateParams":{"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":null,"colorScale":null,"colorReverse":{"type":"boolean","update":"color"},"colorValue":null,"colorDomain":null,"colorMode":null,"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"x0852_0_B_α-x0371_0_A_β_LIGAND_netFPt9":{"display_div":"major_view","name":"x0852_0_B_α-x0371_0_A_β_LIGAND_netFPt9","OBJECT_TYPE":"LIGAND","colour":"#80DAEB","sdf_info":"x0852_0_B_α-x0371_0_A_β\n RDKit 3D\n\n 20 22 0 0 0 0 0 0 0 0999 V2000\n -9.6800 17.8250 7.2390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4190 17.2870 6.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1720 16.5580 5.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2490 15.5100 4.9760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8890 16.9080 3.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5390 15.1560 6.0940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0510 14.8130 3.7870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6950 16.2100 2.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7290 16.7740 1.1880 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7710 15.1470 2.6250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5010 14.3230 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1840 14.5600 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9630 14.4980 1.3790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0230 14.8490 -0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9920 14.7540 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6750 14.9720 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6070 14.8090 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9640 15.2640 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9130 15.0930 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5720 15.3200 -1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 2 0\n 8 9 1 0\n 7 10 2 0\n 8 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 13 15 1 0\n 14 16 1 0\n 15 16 2 0\n 15 17 1 0\n 16 18 1 0\n 17 19 2 0\n 18 20 2 0\n 19 20 1 0\nM END\n","moleculeId":3814,"selectionType":"LIGAND","representations":[{"lastKnownID":"D2B843AC-EEC5-4546-B383-D30E0466A9FE","uuid":"D2B843AC-EEC5-4546-B383-D30E0466A9FE","type":"licorice","params":{"lazy":false,"visible":true,"quality":"medium","sphereDetail":1,"radialSegments":10,"openEnded":true,"disableImpostor":false,"lineOnly":false,"cylinderOnly":false,"multipleBond":true,"bondScale":0.4,"bondSpacing":1,"linewidth":2,"radiusType":"size","radiusData":{},"radiusSize":0.11,"radiusScale":1,"assembly":"default","defaultAssembly":"","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorScheme":"element","colorScale":"","colorReverse":false,"colorValue":"#80DAEB","colorMode":"hcl","roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":true,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"sele":"","useWorker":true},"templateParams":{"sphereDetail":{"type":"integer","max":3,"min":0,"rebuild":"impostor"},"radialSegments":{"type":"integer","max":25,"min":5,"rebuild":"impostor"},"openEnded":{"type":"boolean","rebuild":"impostor","buffer":true},"disableImpostor":{"type":"boolean","rebuild":true},"aspectRatio":null,"lineOnly":{"type":"boolean","rebuild":true},"cylinderOnly":{"type":"boolean","rebuild":true},"multipleBond":{"type":"select","rebuild":true,"options":{"off":"off","symmetric":"symmetric","offset":"offset"}},"bondScale":{"type":"number","precision":2,"max":1,"min":0.01},"bondSpacing":{"type":"number","precision":2,"max":2,"min":0.5},"linewidth":{"type":"integer","max":50,"min":1,"buffer":true},"radiusType":{"type":"select","options":{"":"","vdw":"by vdW radius","covalent":"by covalent radius","sstruc":"by secondary structure","bfactor":"by bfactor","size":"size","data":"data","explicit":"explicit"}},"radiusData":{"type":"hidden"},"radiusSize":{"type":"number","precision":3,"max":10,"min":0.001},"radiusScale":{"type":"number","precision":3,"max":10,"min":0.001},"assembly":{"type":"select","options":{"default":"default","":"FULL"},"rebuild":true},"defaultAssembly":{"type":"hidden"},"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":{"type":"select","update":"color","options":{"atomindex":"atomindex","bfactor":"bfactor","chainid":"chainid","chainindex":"chainindex","chainname":"chainname","densityfit":"densityfit","electrostatic":"electrostatic","element":"element","entityindex":"entityindex","entitytype":"entitytype","geoquality":"geoquality","hydrophobicity":"hydrophobicity","modelindex":"modelindex","moleculetype":"moleculetype","occupancy":"occupancy","partialcharge":"partialcharge","random":"random","randomcoilindex":"randomcoilindex","residueindex":"residueindex","resname":"resname","sstruc":"sstruc","uniform":"uniform","value":"value","volume":"volume"}},"colorScale":{"type":"select","update":"color","options":{"":"","OrRd":"[S] Orange-Red","PuBu":"[S] Purple-Blue","BuPu":"[S] Blue-Purple","Oranges":"[S] Oranges","BuGn":"[S] Blue-Green","YlOrBr":"[S] Yellow-Orange-Brown","YlGn":"[S] Yellow-Green","Reds":"[S] Reds","RdPu":"[S] Red-Purple","Greens":"[S] Greens","YlGnBu":"[S] Yellow-Green-Blue","Purples":"[S] Purples","GnBu":"[S] Green-Blue","Greys":"[S] Greys","YlOrRd":"[S] Yellow-Orange-Red","PuRd":"[S] Purple-Red","Blues":"[S] Blues","PuBuGn":"[S] Purple-Blue-Green","Viridis":"[D] Viridis","Spectral":"[D] Spectral","RdYlGn":"[D] Red-Yellow-Green","RdBu":"[D] Red-Blue","PiYG":"[D] Pink-Yellowgreen","PRGn":"[D] Purplered-Green","RdYlBu":"[D] Red-Yellow-Blue","BrBG":"[D] Brown-Bluegreen","RdGy":"[D] Red-Grey","PuOr":"[D] Purple-Orange","Set1":"[Q] Set1","Set2":"[Q] Set2","Set3":"[Q] Set3","Dark2":"[Q] Dark2","Paired":"[Q] Paired","Pastel1":"[Q] Pastel1","Pastel2":"[Q] Pastel2","Accent":"[Q] Accent","rainbow":"[?] Rainbow","rwb":"[?] Red-White-Blue"}},"colorReverse":{"type":"boolean","update":"color"},"colorValue":{"type":"color","update":"color"},"colorDomain":{"type":"hidden","update":"color"},"colorMode":{"type":"select","update":"color","options":{"":"","rgb":"Red Green Blue","hsv":"Hue Saturation Value","hsl":"Hue Saturation Lightness","hsi":"Hue Saturation Intensity","lab":"CIE L*a*b*","hcl":"Hue Chroma Lightness"}},"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"mArh-x0852_0_B_LIGAND":{"display_div":"major_view","name":"mArh-x0852_0_B_LIGAND","OBJECT_TYPE":"LIGAND","colour":"#FF6E4A","sdf_info":"\n RDKit 3D\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n -9.5480 17.6680 7.2020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3650 15.3460 4.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6860 14.8960 5.9260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1890 16.4790 4.9390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3690 17.1300 6.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8810 16.9420 3.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7550 16.2610 2.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9690 15.1310 2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2680 14.6800 3.6210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6110 16.9560 1.0870 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 3 0\n 5 4 1 0\n 2 3 1 0\n 2 4 2 0\n 2 9 1 0\n 4 6 1 0\n 9 8 2 0\n 6 7 2 0\n 7 8 1 0\n 7 10 1 0\nM END\n","moleculeId":27422,"selectionType":"LIGAND","representations":[{"lastKnownID":"EA49C00E-3C91-4AB0-8C2F-0BD2D37CA21E","uuid":"EA49C00E-3C91-4AB0-8C2F-0BD2D37CA21E","type":"ball+stick","params":{"lazy":false,"visible":true,"quality":"medium","sphereDetail":1,"radialSegments":10,"openEnded":true,"disableImpostor":false,"aspectRatio":2,"lineOnly":false,"cylinderOnly":false,"multipleBond":true,"bondScale":0.4,"bondSpacing":1,"linewidth":2,"radiusType":"size","radiusData":{},"radiusSize":0.15,"radiusScale":1,"assembly":"default","defaultAssembly":"","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorScheme":"element","colorScale":"","colorReverse":false,"colorValue":"#FF6E4A","colorMode":"hcl","roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":true,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"sele":"","useWorker":true},"templateParams":{"sphereDetail":{"type":"integer","max":3,"min":0,"rebuild":"impostor"},"radialSegments":{"type":"integer","max":25,"min":5,"rebuild":"impostor"},"openEnded":{"type":"boolean","rebuild":"impostor","buffer":true},"disableImpostor":{"type":"boolean","rebuild":true},"aspectRatio":{"type":"number","precision":1,"max":10,"min":1},"lineOnly":{"type":"boolean","rebuild":true},"cylinderOnly":{"type":"boolean","rebuild":true},"multipleBond":{"type":"select","rebuild":true,"options":{"off":"off","symmetric":"symmetric","offset":"offset"}},"bondScale":{"type":"number","precision":2,"max":1,"min":0.01},"bondSpacing":{"type":"number","precision":2,"max":2,"min":0.5},"linewidth":{"type":"integer","max":50,"min":1,"buffer":true},"radiusType":{"type":"select","options":{"":"","vdw":"by vdW radius","covalent":"by covalent radius","sstruc":"by secondary structure","bfactor":"by bfactor","size":"size","data":"data","explicit":"explicit"}},"radiusData":{"type":"hidden"},"radiusSize":{"type":"number","precision":3,"max":10,"min":0.001},"radiusScale":{"type":"number","precision":3,"max":10,"min":0.001},"assembly":{"type":"select","options":{"default":"default","":"FULL"},"rebuild":true},"defaultAssembly":{"type":"hidden"},"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":{"type":"select","update":"color","options":{"atomindex":"atomindex","bfactor":"bfactor","chainid":"chainid","chainindex":"chainindex","chainname":"chainname","densityfit":"densityfit","electrostatic":"electrostatic","element":"element","entityindex":"entityindex","entitytype":"entitytype","geoquality":"geoquality","hydrophobicity":"hydrophobicity","modelindex":"modelindex","moleculetype":"moleculetype","occupancy":"occupancy","partialcharge":"partialcharge","random":"random","randomcoilindex":"randomcoilindex","residueindex":"residueindex","resname":"resname","sstruc":"sstruc","uniform":"uniform","value":"value","volume":"volume"}},"colorScale":{"type":"select","update":"color","options":{"":"","OrRd":"[S] Orange-Red","PuBu":"[S] Purple-Blue","BuPu":"[S] Blue-Purple","Oranges":"[S] Oranges","BuGn":"[S] Blue-Green","YlOrBr":"[S] Yellow-Orange-Brown","YlGn":"[S] Yellow-Green","Reds":"[S] Reds","RdPu":"[S] Red-Purple","Greens":"[S] Greens","YlGnBu":"[S] Yellow-Green-Blue","Purples":"[S] Purples","GnBu":"[S] Green-Blue","Greys":"[S] Greys","YlOrRd":"[S] Yellow-Orange-Red","PuRd":"[S] Purple-Red","Blues":"[S] Blues","PuBuGn":"[S] Purple-Blue-Green","Viridis":"[D] Viridis","Spectral":"[D] Spectral","RdYlGn":"[D] Red-Yellow-Green","RdBu":"[D] Red-Blue","PiYG":"[D] Pink-Yellowgreen","PRGn":"[D] Purplered-Green","RdYlBu":"[D] Red-Yellow-Blue","BrBG":"[D] Brown-Bluegreen","RdGy":"[D] Red-Grey","PuOr":"[D] Purple-Orange","Set1":"[Q] Set1","Set2":"[Q] Set2","Set3":"[Q] Set3","Dark2":"[Q] Dark2","Paired":"[Q] Paired","Pastel1":"[Q] Pastel1","Pastel2":"[Q] Pastel2","Accent":"[Q] Accent","rainbow":"[?] Rainbow","rwb":"[?] Red-White-Blue"}},"colorReverse":{"type":"boolean","update":"color"},"colorValue":{"type":"color","update":"color"},"colorDomain":{"type":"hidden","update":"color"},"colorMode":{"type":"select","update":"color","options":{"":"","rgb":"Red Green Blue","hsv":"Hue Saturation Value","hsl":"Hue Saturation Lightness","hsi":"Hue Saturation Intensity","lab":"CIE L*a*b*","hcl":"Hue Chroma Lightness"}},"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]},"mArh-x0371_0_A_LIGAND":{"display_div":"major_view","name":"mArh-x0371_0_A_LIGAND","OBJECT_TYPE":"LIGAND","colour":"#ADADD6","sdf_info":"\n RDKit 3D\n\n 18 20 0 0 0 0 0 0 0 0999 V2000\n -8.2600 14.3580 2.9620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8550 15.3730 3.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5320 16.2150 3.0030 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3660 14.1990 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9210 14.6510 1.5000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9520 14.4460 5.6460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0820 14.5610 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9900 14.8090 -0.4470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0060 14.9720 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6260 15.1330 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9370 15.3550 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6070 15.4370 -1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9840 15.3050 -1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6640 15.0660 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6890 15.4230 5.0510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1610 16.2740 5.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7110 15.7940 7.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9970 14.7050 6.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 4 1 0\n 2 3 2 0\n 2 15 1 0\n 4 7 1 0\n 15 6 1 0\n 15 16 2 0\n 7 5 2 0\n 7 8 1 0\n 5 9 1 0\n 9 10 2 0\n 9 14 1 0\n 6 18 1 0\n 18 17 2 0\n 8 14 1 0\n 14 13 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 16 17 1 0\nM END\n","moleculeId":27371,"selectionType":"LIGAND","representations":[{"lastKnownID":"1D28444F-8A05-46D9-A21F-78F09B8D2044","uuid":"1D28444F-8A05-46D9-A21F-78F09B8D2044","type":"ball+stick","params":{"lazy":false,"visible":true,"quality":"medium","sphereDetail":1,"radialSegments":10,"openEnded":true,"disableImpostor":false,"aspectRatio":2,"lineOnly":false,"cylinderOnly":false,"multipleBond":true,"bondScale":0.4,"bondSpacing":1,"linewidth":2,"radiusType":"size","radiusData":{},"radiusSize":0.15,"radiusScale":1,"assembly":"default","defaultAssembly":"","clipNear":0,"clipRadius":0,"clipCenter":{"x":0,"y":0,"z":0},"flatShaded":false,"opacity":1,"depthWrite":true,"side":"double","wireframe":false,"colorScheme":"element","colorScale":"","colorReverse":false,"colorValue":"#ADADD6","colorMode":"hcl","roughness":0.4,"metalness":0,"diffuse":16777215,"diffuseInterior":false,"useInteriorColor":true,"interiorColor":2236962,"interiorDarkening":0,"matrix":{"elements":[1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1]},"disablePicking":false,"sele":"","useWorker":true},"templateParams":{"sphereDetail":{"type":"integer","max":3,"min":0,"rebuild":"impostor"},"radialSegments":{"type":"integer","max":25,"min":5,"rebuild":"impostor"},"openEnded":{"type":"boolean","rebuild":"impostor","buffer":true},"disableImpostor":{"type":"boolean","rebuild":true},"aspectRatio":{"type":"number","precision":1,"max":10,"min":1},"lineOnly":{"type":"boolean","rebuild":true},"cylinderOnly":{"type":"boolean","rebuild":true},"multipleBond":{"type":"select","rebuild":true,"options":{"off":"off","symmetric":"symmetric","offset":"offset"}},"bondScale":{"type":"number","precision":2,"max":1,"min":0.01},"bondSpacing":{"type":"number","precision":2,"max":2,"min":0.5},"linewidth":{"type":"integer","max":50,"min":1,"buffer":true},"radiusType":{"type":"select","options":{"":"","vdw":"by vdW radius","covalent":"by covalent radius","sstruc":"by secondary structure","bfactor":"by bfactor","size":"size","data":"data","explicit":"explicit"}},"radiusData":{"type":"hidden"},"radiusSize":{"type":"number","precision":3,"max":10,"min":0.001},"radiusScale":{"type":"number","precision":3,"max":10,"min":0.001},"assembly":{"type":"select","options":{"default":"default","":"FULL"},"rebuild":true},"defaultAssembly":{"type":"hidden"},"lazy":{"type":"boolean"},"clipNear":{"type":"range","step":1,"max":100,"min":0,"buffer":true},"clipRadius":{"type":"number","precision":1,"max":1000,"min":0,"buffer":true},"clipCenter":{"type":"vector3","precision":1,"buffer":true},"flatShaded":{"type":"boolean","buffer":true},"opacity":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"depthWrite":{"type":"boolean","buffer":true},"side":{"type":"select","buffer":true,"options":{"front":"front","back":"back","double":"double"}},"wireframe":{"type":"boolean","buffer":true},"colorScheme":{"type":"select","update":"color","options":{"atomindex":"atomindex","bfactor":"bfactor","chainid":"chainid","chainindex":"chainindex","chainname":"chainname","densityfit":"densityfit","electrostatic":"electrostatic","element":"element","entityindex":"entityindex","entitytype":"entitytype","geoquality":"geoquality","hydrophobicity":"hydrophobicity","modelindex":"modelindex","moleculetype":"moleculetype","occupancy":"occupancy","partialcharge":"partialcharge","random":"random","randomcoilindex":"randomcoilindex","residueindex":"residueindex","resname":"resname","sstruc":"sstruc","uniform":"uniform","value":"value","volume":"volume"}},"colorScale":{"type":"select","update":"color","options":{"":"","OrRd":"[S] Orange-Red","PuBu":"[S] Purple-Blue","BuPu":"[S] Blue-Purple","Oranges":"[S] Oranges","BuGn":"[S] Blue-Green","YlOrBr":"[S] Yellow-Orange-Brown","YlGn":"[S] Yellow-Green","Reds":"[S] Reds","RdPu":"[S] Red-Purple","Greens":"[S] Greens","YlGnBu":"[S] Yellow-Green-Blue","Purples":"[S] Purples","GnBu":"[S] Green-Blue","Greys":"[S] Greys","YlOrRd":"[S] Yellow-Orange-Red","PuRd":"[S] Purple-Red","Blues":"[S] Blues","PuBuGn":"[S] Purple-Blue-Green","Viridis":"[D] Viridis","Spectral":"[D] Spectral","RdYlGn":"[D] Red-Yellow-Green","RdBu":"[D] Red-Blue","PiYG":"[D] Pink-Yellowgreen","PRGn":"[D] Purplered-Green","RdYlBu":"[D] Red-Yellow-Blue","BrBG":"[D] Brown-Bluegreen","RdGy":"[D] Red-Grey","PuOr":"[D] Purple-Orange","Set1":"[Q] Set1","Set2":"[Q] Set2","Set3":"[Q] Set3","Dark2":"[Q] Dark2","Paired":"[Q] Paired","Pastel1":"[Q] Pastel1","Pastel2":"[Q] Pastel2","Accent":"[Q] Accent","rainbow":"[?] Rainbow","rwb":"[?] Red-White-Blue"}},"colorReverse":{"type":"boolean","update":"color"},"colorValue":{"type":"color","update":"color"},"colorDomain":{"type":"hidden","update":"color"},"colorMode":{"type":"select","update":"color","options":{"":"","rgb":"Red Green Blue","hsv":"Hue Saturation Value","hsl":"Hue Saturation Lightness","hsi":"Hue Saturation Intensity","lab":"CIE L*a*b*","hcl":"Hue Chroma Lightness"}},"roughness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"metalness":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"diffuse":{"type":"color","buffer":true},"diffuseInterior":{"type":"boolean","buffer":true},"useInteriorColor":{"type":"boolean","buffer":true},"interiorColor":{"type":"color","buffer":true},"interiorDarkening":{"type":"range","step":0.01,"max":1,"min":0,"buffer":true},"matrix":{"type":"hidden","buffer":true},"disablePicking":{"type":"boolean","rebuild":true}}}]}},"nglOrientations":{"summary_view":{"elements":[85.8211290961703,0,0,0,0,85.8211290961703,0,0,0,0,85.8211290961703,0,-4.7870001792907715,-21.747000575065613,-2.3385000228881836,1]},"major_view":{"elements":[8.6365223388697,-16.357125900990056,26.639956213047082,0,14.588721804096632,26.552683756891398,11.57395931878461,0,-27.64800229485991,8.901222974927068,14.428740469554253,0,7.55299985408783,-14.937000274658203,-2.2605000734329224,1]}},"viewParams":{"backgroundColor":"black","clipNear":42,"clipFar":100,"clipDist":10,"fogNear":50,"fogFar":62},"moleculeOrientations":{"27354":{"elements":[32.43196498647113,0,0,0,0,32.43196498647113,0,0,0,0,32.43196498647113,0,7.55299985408783,-14.937000274658203,-2.2605000734329224,1]},"27371":{"elements":[32.60907308709919,0,0,0,0,32.60907308709919,0,0,0,0,32.60907308709919,0,6.23449981212616,-15.236500263214111,-2.664500057697296,1]},"27422":{"elements":[26.742103792454156,0,0,0,0,26.742103792454156,0,0,0,0,26.742103792454156,0,9.148499965667725,-16.173999786376953,-4.1445000767707825,1]},"datasetID-netFPt9_moleculeID-3814":{"elements":[33.530931911064684,0,0,0,0,33.530931911064684,0,0,0,0,33.530931911064684,0,6.821000099182129,-16.074000358581543,-2.67549991607666,1]}}},"selectionReducers":{"to_buy_list":[],"vector_list":[],"fragmentDisplayList":[27422,27371],"proteinList":[],"complexList":[],"surfaceList":[],"densityList":[],"vectorOnList":[],"countOfPendingVectorLoadRequests":0,"mol_group_selection":[237049],"filter":{"active":false,"predefined":"none","filter":{"site":{"priority":0,"order":1,"minValue":0,"maxValue":0,"isFloat":false},"id":{"priority":0,"order":1,"minValue":30137,"maxValue":30152,"isFloat":false},"MW":{"priority":0,"order":1,"minValue":108.07,"maxValue":240.11,"isFloat":true},"logP":{"priority":0,"order":1,"minValue":-0.18,"maxValue":2.13,"isFloat":true},"TPSA":{"priority":0,"order":1,"minValue":38.91,"maxValue":87.4,"isFloat":true},"HA":{"priority":0,"order":1,"minValue":8,"maxValue":15,"isFloat":false},"Hacc":{"priority":0,"order":1,"minValue":2,"maxValue":6,"isFloat":false},"Hdon":{"priority":0,"order":1,"minValue":1,"maxValue":4,"isFloat":false},"Rots":{"priority":0,"order":1,"minValue":0,"maxValue":5,"isFloat":false},"Rings":{"priority":0,"order":1,"minValue":1,"maxValue":2,"isFloat":false},"Velec":{"priority":0,"order":1,"minValue":42,"maxValue":92,"isFloat":false},"#cpd":{"priority":0,"order":1,"minValue":0,"maxValue":0,"isFloat":false}},"priorityOrder":["site","id","MW","logP","TPSA","HA","Hacc","Hdon","Rots","Rings","Velec","#cpd"]},"compoundsOfVectors":{},"bondColorMapOfVectors":{},"currentVector":null},"previewReducers":{"summary":{"oldUrl":"","compoundImage":"","width":150,"height":150,"countOfPicked":0,"countOfExploredVectors":0,"countOfExploredSeries":0,"estimatedCost":0},"compounds":{"currentPage":-1,"compoundsPerPage":20,"currentCompounds":[],"currentCompoundClass":"blue","selectedCompoundsClass":{"blue":[],"red":[],"green":[],"purple":[],"apricot":[]},"highlightedCompoundId":null,"showedCompoundList":[],"configuration":{}},"molecule":{"sortDialogOpen":false}}}},"isProjectModalOpen":false,"isProjectModalLoading":false,"listOfProjects":[],"isLoadingListOfProjects":false,"isLoadingTree":false,"currentSnapshotTree":null,"currentSnapshotList":null,"forceCreateProject":false,"isForceProjectCreated":false},"issueReducers":{"name":"Matteo Ferla","email":"matteo@well.ox.ac.uk","title":"Non-XChem inspirations are not accepted by the upload page for both ref_pdb and ref_mols.","description":"Non-XChem inspirations are not accepted by the upload page for both ref_pdb and ref_mols.","response":"","imageSource":{},"isOpenForm":true},"datasetsReducers":{"datasets":[{"id":"netFPt9","title":"MatteoFerla-Fragmensteinautomerger","url":"https://github.com/matteoferla/Fragmenstein","version":1.2,"submitted_sdf":"http://fragalysis.diamond.ac.uk/media/code/media/compound_sets/mergers_netFPt9.sdf"}],"moleculeLists":{"netFPt9":[{"id":3814,"sdf_info":"x0852_0_B_α-x0371_0_A_β\n RDKit 3D\n\n 20 22 0 0 0 0 0 0 0 0999 V2000\n -9.6800 17.8250 7.2390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4190 17.2870 6.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1720 16.5580 5.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2490 15.5100 4.9760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8890 16.9080 3.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5390 15.1560 6.0940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0510 14.8130 3.7870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6950 16.2100 2.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7290 16.7740 1.1880 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7710 15.1470 2.6250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5010 14.3230 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1840 14.5600 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9630 14.4980 1.3790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0230 14.8490 -0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9920 14.7540 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6750 14.9720 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6070 14.8090 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9640 15.2640 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9130 15.0930 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5720 15.3200 -1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 2 0\n 8 9 1 0\n 7 10 2 0\n 8 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 2 0\n 13 15 1 0\n 14 16 1 0\n 15 16 2 0\n 15 17 1 0\n 16 18 1 0\n 17 19 2 0\n 18 20 2 0\n 19 20 1 0\nM END\n","name":"x0852_0_B_α-x0371_0_A_β","smiles":"N#Cc1cc(Br)c(Cc2nc3ccccc3[nH]2)cc1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5336,"computed_set":"netFPt9","computed_inspirations":[27422,27371],"numerical_scores":{"∆G_unbound":0.943363,"runtime":30.945845,"comRMSD":0.207823,"∆∆G":-7.480275,"N_constrained_atoms":20,"LE":-0.374014,"%Rank":0.021455,"∆G_bound":-6.536912,"N_hits":2,"N_unconstrained_atoms":0,"_id":3814},"text_scores":{"smiles":"N#Cc1cc(Br)c(Cc2nc3ccccc3[nH]2)cc1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3815,"sdf_info":"5cb5_O_0_O_α-6YWK_0_E_α\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.7360 21.7170 -8.1750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4960 20.5090 -7.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1250 19.7580 -7.4470 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1590 21.9880 -8.7120 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0930 21.0220 -8.1890 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7480 23.3810 -8.4700 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.3060 24.0480 -9.5860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2150 20.9290 -7.5810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4710 18.8880 -6.1550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1570 18.8000 -8.7340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2420 21.7220 -7.7300 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.7990 23.1400 -7.4090 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.7510 21.0690 -6.5870 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8240 24.1370 -7.4680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6280 24.1660 -8.6630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1150 22.8800 -8.9960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 4 5 1 0\n 4 6 1 0\n 6 7 1 6\n 3 8 1 0\n 3 9 1 0\n 3 10 1 0\n 5 11 1 0\n 6 12 1 0\n 11 12 1 0\n 11 13 1 1\n 12 14 1 6\n 14 15 1 0\n 15 16 1 0\nM END\n","name":"5cb5_O_0_O_α-6YWK_0_E_α","smiles":"OCO[C@H]1[C@H](O)O[C@H](CCS(O)(O)O)[C@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5879,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":2.747097,"runtime":27.566417,"comRMSD":0.318719,"∆∆G":-10.470965,"N_constrained_atoms":16,"LE":-0.654435,"%Rank":0.042909,"∆G_bound":-7.723868,"N_hits":2,"N_unconstrained_atoms":0,"_id":3815},"text_scores":{"smiles":"OCOC1C(O)OC(CCS(O)(O)O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3816,"sdf_info":"x0438_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 31 34 0 0 0 0 0 0 0 0999 V2000\n -8.1790 15.5540 3.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3520 15.3180 2.5520 S 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5630 14.7860 3.1490 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6710 14.0280 1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4450 16.5250 1.7570 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3340 14.3840 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0990 14.5860 -0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2260 14.5430 1.6620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2440 14.8490 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7660 14.8810 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9990 15.1600 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8810 15.1110 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6300 15.4100 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0830 15.3900 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7560 15.6910 -2.6590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3260 14.3640 -3.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1830 14.5320 -4.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0760 13.6880 -3.9940 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1500 12.2460 -3.9200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4610 13.9470 -2.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5250 15.0370 -1.9910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2750 11.7260 -2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7360 12.7650 -1.9390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5250 11.4490 -5.0310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2690 10.5590 -2.2850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0490 11.6470 -6.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4800 10.4330 -4.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3220 10.8550 -7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8550 9.6370 -5.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2730 9.8530 -7.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7360 8.8760 -8.5610 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 2 0\n 2 4 1 0\n 2 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 8 2 0\n 8 9 1 0\n 7 10 1 0\n 9 10 2 0\n 10 11 1 0\n 9 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\n 13 15 1 0\n 15 16 1 0\n 16 17 1 0\n 18 17 1 1\n 18 19 1 0\n 18 20 1 0\n 20 21 2 0\n 19 22 1 0\n 20 23 1 0\n 22 23 1 0\n 19 24 1 0\n 22 25 2 0\n 24 26 2 0\n 24 27 1 0\n 26 28 1 0\n 27 29 2 0\n 28 30 2 0\n 29 30 1 0\n 30 31 1 0\nM END\n","name":"x0438_0_A_α-x1015_0_A_α","smiles":"CS(=O)(=O)Cc1nc2ccc(CCC[C@H]3C(=O)NC(=O)N3c3ccc(Cl)cc3)cc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5322,"computed_set":"netFPt9","computed_inspirations":[27377,27454],"numerical_scores":{"∆G_unbound":0.201704,"runtime":49.77266,"comRMSD":0.163819,"∆∆G":-7.421265,"N_constrained_atoms":29,"LE":-0.239396,"%Rank":0.064364,"∆G_bound":-7.219561,"N_hits":2,"N_unconstrained_atoms":2,"_id":3816},"text_scores":{"smiles":"CS(=O)(=O)Cc1nc2ccc(CCCC3C(=O)NC(=O)N3c3ccc(Cl)cc3)cc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3817,"sdf_info":"x0465_0_A_α-x0290_0_A_α\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 2.0810 13.1210 -4.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7250 12.4610 -4.6280 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5640 11.3810 -5.5390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6840 11.9660 -3.1760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7250 12.7940 -2.2170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5990 10.6370 -2.9840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6450 10.7670 -5.6500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7470 14.2160 -2.4820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7140 9.7210 -6.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7870 11.0900 -4.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3590 9.3730 -7.3100 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7270 14.6290 -2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8940 9.0130 -6.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9760 10.3810 -5.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0270 9.3430 -6.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1590 14.6070 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1780 14.5140 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5070 14.6700 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5660 14.4880 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8160 14.6400 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1080 14.6930 1.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8480 14.5500 1.7790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3280 14.4540 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4540 14.5110 -0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5510 14.1060 1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7100 13.8350 0.8080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6200 14.9700 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 4 6 1 0\n 3 7 1 0\n 5 8 1 0\n 7 9 2 0\n 7 10 1 0\n 9 11 1 0\n 8 12 1 0\n 9 13 1 0\n 10 14 2 0\n 13 15 2 0\n 14 15 1 0\n 12 16 1 0\n 16 17 2 0\n 16 18 1 0\n 17 19 1 0\n 18 20 2 0\n 20 21 1 0\n 19 22 2 0\n 20 22 1 0\n 21 23 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 26 27 1 0\nM END\n","name":"x0465_0_A_α-x0290_0_A_α","smiles":"CNCC(=O)Nc1cc(CCN=C(O)[C@@H](C)Oc2ccccc2F)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5330,"computed_set":"netFPt9","computed_inspirations":[27378,27367],"numerical_scores":{"∆G_unbound":1.440583,"runtime":51.399851,"comRMSD":0.249204,"∆∆G":-8.947159,"N_constrained_atoms":26,"LE":-0.331376,"%Rank":0.085818,"∆G_bound":-7.506577,"N_hits":2,"N_unconstrained_atoms":1,"_id":3817},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CCN=C(O)[C@@H](C)Oc2ccccc2F)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3818,"sdf_info":"x0290_0_A_α-x0465_0_A_α\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n -7.7190 13.8210 0.8450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6170 14.9640 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5520 14.0980 1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3390 14.4440 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4680 14.5020 -0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1030 14.6770 1.3510 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8160 14.6350 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8470 14.5490 1.7740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4970 14.6690 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5630 14.4960 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1490 14.6150 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7110 14.6430 -2.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1710 14.5260 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7520 14.2090 -2.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7300 12.7910 -2.1710 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6780 11.9780 -3.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7070 12.4430 -4.6140 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5860 10.6480 -2.9320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0770 13.0670 -4.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5480 11.4320 -5.5960 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6490 10.7890 -5.6860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7050 9.7250 -6.5990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7920 11.1030 -4.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3710 9.3870 -7.3270 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8710 8.9890 -6.7780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9670 10.3660 -5.1350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0070 9.3100 -6.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 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 2 0\n 7 9 1 0\n 8 10 1 0\n 9 11 2 0\n 11 12 1 0\n 10 13 2 0\n 11 13 1 0\n 12 14 1 0\n 14 15 1 0\n 15 16 2 3\n 16 17 1 0\n 16 18 1 0\n 17 19 1 6\n 17 20 1 0\n 20 21 1 0\n 21 22 2 0\n 21 23 1 0\n 22 24 1 0\n 22 25 1 0\n 23 26 2 0\n 25 27 2 0\n 26 27 1 0\nM END\n","name":"x0290_0_A_α-x0465_0_A_α","smiles":"CNCC(=O)Nc1cc(CCN=C(O)[C@@H](C)Oc2ccccc2F)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5330,"computed_set":"netFPt9","computed_inspirations":[27367,27378],"numerical_scores":{"∆G_unbound":1.610562,"runtime":45.664574,"comRMSD":0.248303,"∆∆G":-8.775902,"N_constrained_atoms":26,"LE":-0.325033,"%Rank":0.107273,"∆G_bound":-7.165341,"N_hits":2,"N_unconstrained_atoms":1,"_id":3818},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CCN=C(O)[C@@H](C)Oc2ccccc2F)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3819,"sdf_info":"x1018_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 26 29 0 0 0 0 0 0 0 0999 V2000\n -8.3930 14.3960 0.7760 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7180 14.6200 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7200 14.2920 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4440 15.0800 -0.7530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1220 15.2880 -1.0330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4430 14.6040 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6820 14.8960 -2.2870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0340 15.2590 -0.0590 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9510 14.6040 -0.7980 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2540 14.9030 -2.2050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6710 13.8520 -3.0690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5480 14.3420 -4.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1620 13.6820 -3.8730 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1150 12.2240 -3.9160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4590 13.9390 -2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6420 15.0290 -1.9840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3080 11.7080 -2.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7930 12.7490 -1.9490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5030 11.4390 -5.0310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2780 10.5440 -2.2730 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0660 11.6420 -6.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4670 10.4310 -4.8990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3180 10.8630 -7.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8540 9.6490 -5.9910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2790 9.8680 -7.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7570 8.9050 -8.5760 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 7 1 0\n 5 8 1 0\n 8 6 1 1\n 8 9 1 0\n 7 10 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 13 12 1 1\n 13 14 1 0\n 13 15 1 0\n 15 16 2 0\n 14 17 1 0\n 15 18 1 0\n 17 18 1 0\n 14 19 1 0\n 17 20 2 0\n 19 21 2 0\n 19 22 1 0\n 21 23 1 0\n 22 24 2 0\n 23 25 2 0\n 24 25 1 0\n 25 26 1 0\nM END\n","name":"x1018_0_A_α-x1015_0_A_α","smiles":"O=C1NC(=O)N(c2ccc(Cl)cc2)[C@H]1CCN1N[C@@H]2C=CC(Cl)=NN2N1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5334,"computed_set":"netFPt9","computed_inspirations":[27455,27454],"numerical_scores":{"∆G_unbound":2.722664,"runtime":33.418526,"comRMSD":0.231893,"∆∆G":-7.923274,"N_constrained_atoms":25,"LE":-0.304741,"%Rank":0.128728,"∆G_bound":-5.20061,"N_hits":2,"N_unconstrained_atoms":1,"_id":3819},"text_scores":{"smiles":"O=C1NC(=O)N(c2ccc(Cl)cc2)C1CCN1NC2C=CC(Cl)=NN2N1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3820,"sdf_info":"x1012_0_A_α-x0724_0_A_α\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n -0.4280 18.2230 -4.4520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2640 17.1920 -4.6810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4670 17.4070 -4.6790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6960 15.9480 -4.8990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6020 14.8220 -4.6870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7480 15.6660 -4.7850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2930 14.0730 -3.3870 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1360 14.6080 -3.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4250 15.0510 -2.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1070 13.4760 -3.5460 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3680 12.4600 -2.4510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6990 14.9650 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1990 11.1810 -2.8150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6870 12.7250 -1.3020 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6730 15.1420 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9160 14.7150 -2.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8490 15.0690 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0950 14.6400 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0640 14.8220 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2630 14.7610 0.8190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4700 14.5250 0.2390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3890 14.9460 2.1730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7220 14.8450 2.4920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3390 14.5760 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3440 14.9980 3.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7710 13.6990 4.3340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6910 13.6710 5.7870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 5 7 1 0\n 6 8 1 0\n 7 9 1 1\n 7 10 1 0\n 8 10 1 0\n 10 11 1 1\n 9 12 1 0\n 11 13 1 0\n 11 14 2 0\n 12 15 2 0\n 12 16 1 0\n 15 17 1 0\n 16 18 2 0\n 17 19 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 22 1 0\n 22 23 2 0\n 21 24 2 0\n 23 24 1 0\n 23 25 1 0\n 25 26 1 0\n 26 27 1 0\nM END\n","name":"x1012_0_A_α-x0724_0_A_α","smiles":"CNCc1cnn(-c2ccc(C[C@H]3CN(C(N)=O)CC[C@H]3C(=O)O)cc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5339,"computed_set":"netFPt9","computed_inspirations":[27453,27404],"numerical_scores":{"∆G_unbound":1.955603,"runtime":54.297843,"comRMSD":0.267071,"∆∆G":-8.966329,"N_constrained_atoms":26,"LE":-0.332086,"%Rank":0.150182,"∆G_bound":-7.010726,"N_hits":2,"N_unconstrained_atoms":1,"_id":3820},"text_scores":{"smiles":"CNCc1cnn(-c2ccc(CC3CN(C(N)=O)CCC3C(=O)O)cc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3821,"sdf_info":"x1015_0_A_α-x0438_0_A_α\n RDKit 3D\n\n 31 34 0 0 0 0 0 0 0 0999 V2000\n -1.1750 14.2790 -4.6300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0160 13.6530 -3.9110 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0620 12.1990 -3.9100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1180 13.9220 -2.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2100 15.0210 -1.8540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2560 11.7250 -2.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5010 12.8350 -1.8740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4590 11.4230 -5.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3260 10.5650 -2.2270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7880 15.8810 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0950 11.6210 -6.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4300 10.4210 -4.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5280 15.2910 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3070 10.8460 -7.3940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8350 9.6410 -5.9690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2720 9.8560 -7.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0330 15.1930 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7710 8.8930 -8.5560 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6490 15.5090 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8290 14.7730 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2190 14.6720 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0350 15.4140 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1950 14.2860 1.6260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7810 14.9900 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1260 14.7810 -0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3350 14.3510 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6750 14.0100 1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3510 15.2960 2.5560 S 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1570 15.5120 3.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5540 14.7610 3.1600 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4530 16.5120 1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 3 8 1 0\n 6 9 2 0\n 5 10 1 0\n 8 11 2 0\n 8 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 2 0\n 14 16 2 0\n 15 16 1 0\n 13 17 1 0\n 16 18 1 0\n 17 19 2 0\n 17 20 1 0\n 20 21 2 0\n 19 22 1 0\n 21 23 1 0\n 21 24 1 0\n 22 24 2 0\n 24 25 1 0\n 23 26 2 0\n 25 26 1 0\n 26 27 1 0\n 28 27 1 0\n 28 29 1 0\n 28 30 2 0\n 28 31 2 0\nM END\n","name":"x1015_0_A_α-x0438_0_A_α","smiles":"C[C@H]1C(=NCCc2ccc3[nH]c(CS(C)(=O)=O)nc3c2)NC(=O)N1c1ccc(Cl)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5324,"computed_set":"netFPt9","computed_inspirations":[27454,27377],"numerical_scores":{"∆G_unbound":0.883745,"runtime":37.670839,"comRMSD":0.214033,"∆∆G":-8.754721,"N_constrained_atoms":29,"LE":-0.28241,"%Rank":0.171637,"∆G_bound":-7.870976,"N_hits":2,"N_unconstrained_atoms":2,"_id":3821},"text_scores":{"smiles":"CC1C(=NCCc2ccc3[nH]c(CS(C)(=O)=O)nc3c2)NC(=O)N1c1ccc(Cl)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3822,"sdf_info":"5CB5_0_A_γ-6YWK_0_E_α\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -1.1640 12.6760 -4.3570 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9350 14.0760 -4.3770 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0890 14.7790 -3.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5230 14.3880 -4.6040 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0270 13.9260 -5.8310 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2090 15.9260 -3.0970 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5020 15.8870 -4.3450 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1230 16.7950 -5.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2960 18.2900 -5.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5880 19.0020 -6.0470 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1410 19.7820 -7.3940 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1990 20.9720 -7.6560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0840 18.7800 -8.6540 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4680 20.5710 -7.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6780 21.5990 -8.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8630 22.5130 -8.2820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9000 23.6370 -7.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1870 21.9830 -8.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0020 23.5390 -6.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1320 21.9180 -7.4150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2980 23.1990 -6.7960 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6310 24.1770 -7.8190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8950 24.0920 -8.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1870 22.7640 -9.1200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 6\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 11 10 1 0\n 11 12 1 0\n 11 13 1 0\n 11 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 1 0\n 17 19 1 0\n 18 20 1 0\n 19 21 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\nM END\n","name":"5CB5_0_A_γ-6YWK_0_E_α","smiles":"OCCN1CCN(CCS(O)(O)OCC[C@H]2OC[C@H](O)[C@H]2O)CC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5880,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":3.042048,"runtime":42.411475,"comRMSD":0.337413,"∆∆G":-13.717034,"N_constrained_atoms":23,"LE":-0.571543,"%Rank":0.193092,"∆G_bound":-10.674986,"N_hits":2,"N_unconstrained_atoms":1,"_id":3822},"text_scores":{"smiles":"OCCN1CCN(CCS(O)(O)OCCC2OCC(O)C2O)CC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3823,"sdf_info":"x0574_0_A_α-x0852_0_B_α\n RDKit 3D\n\n 22 24 0 0 0 0 0 0 0 0999 V2000\n 0.1500 13.9980 2.0180 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9400 14.2560 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0390 14.1700 1.9440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0280 14.7000 -0.3160 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0720 14.4380 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7610 14.7710 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3830 14.3830 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7870 15.0830 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4090 14.6600 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1250 15.0200 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7050 14.5850 1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8990 14.2220 2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9200 15.1260 3.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0920 15.5370 4.5380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7870 15.6160 2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3740 15.1690 5.6180 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7720 16.4890 2.5480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0860 16.4250 4.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3220 16.9060 6.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.8340 17.0520 1.0770 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9000 16.8930 3.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5640 17.3420 7.2510 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 5 6 2 0\n 5 7 1 0\n 6 8 1 0\n 7 9 2 0\n 8 10 2 0\n 9 10 1 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 0\n 13 15 1 0\n 14 16 1 0\n 15 17 2 0\n 14 18 1 0\n 18 19 1 0\n 17 20 1 0\n 17 21 1 0\n 18 21 2 0\n 19 22 3 0\nM END\n","name":"x0574_0_A_α-x0852_0_B_α","smiles":"N#Cc1cc(Br)cc(COc2ccc3sc(N)nc3c2)c1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5401,"computed_set":"netFPt9","computed_inspirations":[27386,27422],"numerical_scores":{"∆G_unbound":-0.077541,"runtime":34.225194,"comRMSD":0.350946,"∆∆G":-8.971958,"N_constrained_atoms":22,"LE":-0.407816,"%Rank":0.214546,"∆G_bound":-9.049499,"N_hits":2,"N_unconstrained_atoms":0,"_id":3823},"text_scores":{"smiles":"N#Cc1cc(Br)cc(COc2ccc3sc(N)nc3c2)c1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3824,"sdf_info":"x0128_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 34 37 0 0 0 0 0 0 0 0999 V2000\n -6.6090 14.7830 2.5720 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8320 15.2100 3.0540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8120 15.5120 2.3840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1390 14.7850 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7440 15.2400 4.4310 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9700 14.5580 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7730 15.0340 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4560 14.5710 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2540 15.0460 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4960 16.0190 5.3430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1060 14.8080 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1340 17.1780 4.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6550 15.7130 6.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6430 14.7840 -2.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8870 18.0060 5.6520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4230 16.5460 7.5070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1910 15.1830 -3.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0120 17.6680 6.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4610 14.0750 -3.7600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1280 14.5270 -4.3610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0960 13.6830 -3.9610 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0960 12.2380 -3.9120 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4620 13.9550 -2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5630 15.0510 -1.9750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2820 11.7250 -2.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6650 12.7750 -1.8810 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4840 11.4530 -5.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2910 10.5530 -2.2650 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0760 11.6440 -6.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4530 10.4470 -4.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3130 10.8620 -7.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8460 9.6620 -5.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2740 9.8710 -7.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7610 8.9020 -8.5510 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 6 8 1 0\n 7 9 2 0\n 5 10 1 0\n 8 11 2 0\n 9 11 1 0\n 10 12 2 0\n 10 13 1 0\n 11 14 1 0\n 12 15 1 0\n 13 16 2 0\n 14 17 1 0\n 15 18 2 0\n 16 18 1 0\n 17 19 1 0\n 19 20 1 0\n 21 20 1 1\n 21 22 1 0\n 21 23 1 0\n 23 24 2 0\n 22 25 1 0\n 23 26 1 0\n 25 26 1 0\n 22 27 1 0\n 25 28 2 0\n 27 29 2 0\n 27 30 1 0\n 29 31 1 0\n 30 32 2 0\n 31 33 2 0\n 32 33 1 0\n 33 34 1 0\nM END\n","name":"x0128_0_A_α-x1015_0_A_α","smiles":"O=C(Nc1ccc(CCCC[C@H]2C(=O)NC(=O)N2c2ccc(Cl)cc2)cc1)Nc1cccnc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5323,"computed_set":"netFPt9","computed_inspirations":[27355,27454],"numerical_scores":{"∆G_unbound":0.228169,"runtime":57.850292,"comRMSD":0.180038,"∆∆G":-10.054519,"N_constrained_atoms":31,"LE":-0.295721,"%Rank":0.236001,"∆G_bound":-9.82635,"N_hits":2,"N_unconstrained_atoms":3,"_id":3824},"text_scores":{"smiles":"O=C(Nc1ccc(CCCCC2C(=O)NC(=O)N2c2ccc(Cl)cc2)cc1)Nc1cccnc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3825,"sdf_info":"x0417_0_B_α-x0228_0_B_β\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n -2.6550 31.5830 -17.0460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3820 31.7860 -17.7140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5280 30.8670 -15.7680 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2460 29.3790 -15.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8860 30.8650 -15.0690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6870 31.7660 -15.1930 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3800 28.6570 -15.1590 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0280 29.6850 -14.3300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8440 27.4110 -14.4470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2100 29.4570 -13.5140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8510 26.4200 -14.4190 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4900 29.3680 -14.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1940 29.3200 -12.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0710 29.3850 -11.4260 F 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6470 29.1600 -13.3190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3330 29.1130 -11.3360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8990 25.6840 -13.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5720 29.0320 -11.9380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1720 25.2580 -12.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7770 25.3500 -12.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3200 25.5870 -13.6120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2900 24.4900 -11.7100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9120 24.5860 -11.3940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1600 24.1460 -10.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2950 23.3220 -9.7170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 1 1 6\n 3 4 1 0\n 3 5 1 0\n 5 6 2 0\n 4 7 1 0\n 5 8 1 0\n 7 8 1 0\n 7 9 1 1\n 8 10 1 0\n 9 11 1 0\n 10 12 2 0\n 10 13 1 0\n 13 14 1 0\n 12 15 1 0\n 13 16 2 0\n 11 17 1 0\n 15 18 2 0\n 16 18 1 0\n 17 19 2 0\n 17 20 1 0\n 19 21 1 0\n 19 22 1 0\n 20 23 2 0\n 22 24 2 0\n 23 24 1 0\n 24 25 1 0\nM END\n","name":"x0417_0_B_α-x0228_0_B_β","smiles":"CN[C@@H]1C[C@@H](COc2ccc(C)cc2N)N(c2ccccc2F)C1=O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5403,"computed_set":"netFPt9","computed_inspirations":[27373,27363],"numerical_scores":{"∆G_unbound":1.775482,"runtime":38.681747,"comRMSD":0.332496,"∆∆G":-6.660912,"N_constrained_atoms":25,"LE":-0.266436,"%Rank":0.257455,"∆G_bound":-4.88543,"N_hits":2,"N_unconstrained_atoms":0,"_id":3825},"text_scores":{"smiles":"CNC1CC(COc2ccc(C)cc2N)N(c2ccccc2F)C1=O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3826,"sdf_info":"x1012_0_A_α-x0722_0_A_α\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -0.2850 18.1520 -4.7010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2620 17.2210 -4.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4070 17.6090 -4.8950 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8920 15.9120 -4.5130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9490 14.9680 -4.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4260 15.3470 -4.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4550 13.9890 -2.9900 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9030 14.3480 -3.7910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1090 14.5980 -1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1730 13.2870 -3.4920 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3240 12.2860 -2.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0890 14.7210 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3250 11.0220 -2.9290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6870 12.5340 -1.3350 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4600 14.9890 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6120 14.5530 0.8470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2550 14.2610 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5550 15.2690 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5330 14.6850 1.7950 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6490 14.9500 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8990 15.1630 1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9080 14.6950 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9580 15.3270 -0.9290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9200 13.4280 -0.3200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 5 7 1 0\n 6 8 1 0\n 7 9 1 1\n 7 10 1 0\n 8 10 1 0\n 10 11 1 1\n 9 12 1 0\n 11 13 1 0\n 11 14 2 0\n 12 15 2 0\n 12 16 1 0\n 16 17 1 0\n 15 18 1 0\n 16 19 1 0\n 15 20 1 0\n 19 20 2 0\n 20 21 1 0\n 18 22 1 0\n 22 23 2 0\n 22 24 1 0\nM END\n","name":"x1012_0_A_α-x0722_0_A_α","smiles":"Cc1nn(C)c(C[C@H]2CN(C(N)=O)CC[C@H]2C(=O)O)c1CC(N)=O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5405,"computed_set":"netFPt9","computed_inspirations":[27453,27403],"numerical_scores":{"∆G_unbound":2.224689,"runtime":32.712284,"comRMSD":0.395265,"∆∆G":-10.043452,"N_constrained_atoms":24,"LE":-0.418477,"%Rank":0.27891,"∆G_bound":-7.818763,"N_hits":2,"N_unconstrained_atoms":0,"_id":3826},"text_scores":{"smiles":"Cc1nn(C)c(CC2CN(C(N)=O)CCC2C(=O)O)c1CC(N)=O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3827,"sdf_info":"4iqy_A_0_A_γ-x0421_0_A_α\n RDKit 3D\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n -0.8260 12.5670 -3.9400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8230 14.0010 -4.0440 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3930 14.6580 -2.7370 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3550 14.3950 -4.9280 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4170 13.4540 -4.7940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3910 14.6730 -1.6840 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0190 15.9640 -3.1730 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7470 15.7780 -4.3940 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4420 16.9340 -5.3340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6680 14.8540 -1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4330 15.0810 -2.7860 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4380 14.8520 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9260 14.9880 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8260 14.7040 -0.3560 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9860 14.9240 1.6870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1010 14.7510 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5040 14.6270 1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7420 14.6760 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2990 13.3760 1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 1\n 3 7 1 0\n 4 8 1 0\n 7 8 1 0\n 8 9 1 6\n 6 10 2 3\n 10 11 1 0\n 10 12 1 0\n 12 13 2 0\n 12 14 1 0\n 13 15 1 0\n 14 16 2 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 19 1 0\n 18 19 1 0\nM END\n","name":"4iqy_A_0_A_γ-x0421_0_A_α","smiles":"C[C@H]1O[C@@H](N=C(N)c2c[nH]c(C3CC3)n2)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5409,"computed_set":"netFPt9","computed_inspirations":[27374],"numerical_scores":{"∆G_unbound":0.371731,"runtime":43.452866,"comRMSD":0.274984,"∆∆G":-6.645805,"N_constrained_atoms":19,"LE":-0.349779,"%Rank":0.300365,"∆G_bound":-6.274074,"N_hits":2,"N_unconstrained_atoms":0,"_id":3827},"text_scores":{"smiles":"CC1OC(N=C(N)c2c[nH]c(C3CC3)n2)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3828,"sdf_info":"x1012_0_A_α-x0681_0_A_α\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n -0.2360 18.2700 -4.7600 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2020 17.3340 -4.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3620 17.7050 -4.8780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7960 16.0290 -4.7370 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8480 15.0170 -4.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5950 15.5920 -4.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5120 13.7840 -3.6540 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8740 14.7410 -3.4930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1110 13.8730 -2.2980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0110 13.4760 -3.5430 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2580 12.4990 -2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1380 14.5560 -1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2810 11.2030 -2.7670 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4300 12.7930 -1.2340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9650 15.4210 -2.5590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4890 14.3250 -0.3770 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.6360 13.3480 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8240 15.5530 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6490 13.4060 0.5310 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4270 15.1100 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8260 12.3460 -1.2170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7470 14.3830 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5220 12.3960 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9970 11.7500 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 5 7 1 0\n 6 8 1 0\n 7 9 1 1\n 7 10 1 0\n 8 10 1 0\n 10 11 1 1\n 9 12 2 3\n 11 13 1 0\n 11 14 2 0\n 12 15 1 0\n 16 12 1 6\n 16 17 1 0\n 16 18 1 0\n 17 19 1 0\n 18 20 1 0\n 17 21 2 0\n 19 22 1 0\n 20 22 1 0\n 19 23 1 0\n 21 24 1 0\n 23 24 2 0\nM END\n","name":"x1012_0_A_α-x0681_0_A_α","smiles":"NC(=O)N1CC[C@@H](C(=O)O)[C@@H](N=C(N)[C@H]2CCCn3ccnc32)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5411,"computed_set":"netFPt9","computed_inspirations":[27453,27398],"numerical_scores":{"∆G_unbound":1.253537,"runtime":32.419785,"comRMSD":0.378658,"∆∆G":-9.125996,"N_constrained_atoms":24,"LE":-0.38025,"%Rank":0.321819,"∆G_bound":-7.872459,"N_hits":2,"N_unconstrained_atoms":0,"_id":3828},"text_scores":{"smiles":"NC(=O)N1CCC(C(=O)O)C(N=C(N)C2CCCn3ccnc32)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3829,"sdf_info":"x0685_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n -6.0020 14.6320 2.5990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4240 14.8520 2.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1120 13.5360 3.1540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3700 14.7990 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9910 14.9150 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1540 14.8350 0.2930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3780 15.0690 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5310 14.9900 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1580 15.1060 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5080 15.2550 -2.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8390 15.3430 -3.2620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8900 15.4080 -4.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3750 14.0030 -4.6650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0250 13.6320 -4.1110 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1270 12.1790 -4.0140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2320 14.0070 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3180 15.1400 -2.1990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2220 11.7610 -2.6770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3410 12.8760 -1.9000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3460 11.3810 -5.0840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2020 10.6150 -2.2140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1500 11.5530 -6.3810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3280 10.3950 -4.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3100 10.7710 -7.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7930 9.6070 -5.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2800 9.8000 -7.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8470 8.8390 -8.5250 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 4 5 2 0\n 4 6 1 0\n 5 7 1 0\n 6 8 2 0\n 7 9 2 0\n 8 9 1 0\n 9 10 1 0\n 10 11 3 0\n 11 12 1 0\n 12 13 1 0\n 14 13 1 1\n 14 15 1 0\n 14 16 1 0\n 16 17 2 0\n 15 18 1 0\n 16 19 1 0\n 18 19 1 0\n 15 20 1 0\n 18 21 2 0\n 20 22 2 0\n 20 23 1 0\n 22 24 1 0\n 23 25 2 0\n 24 26 2 0\n 25 26 1 0\n 26 27 1 0\nM END\n","name":"x0685_0_A_α-x1015_0_A_α","smiles":"CCNc1ccc(C#CCC[C@H]2C(=O)NC(=O)N2c2ccc(Cl)cc2)cn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5352,"computed_set":"netFPt9","computed_inspirations":[30185,27454],"numerical_scores":{"∆G_unbound":-0.181043,"runtime":47.409631,"comRMSD":0.268387,"∆∆G":-7.778139,"N_constrained_atoms":26,"LE":-0.288079,"%Rank":0.343274,"∆G_bound":-7.959183,"N_hits":2,"N_unconstrained_atoms":1,"_id":3829},"text_scores":{"smiles":"CCNc1ccc(C#CCCC2C(=O)NC(=O)N2c2ccc(Cl)cc2)cn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3830,"sdf_info":"x1015_0_A_α-x0676_0_B_α\n RDKit 3D\n\n 30 33 0 0 0 0 0 0 0 0999 V2000\n -1.3080 14.4340 -4.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0160 13.6800 -3.9630 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1710 12.2290 -3.9050 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3910 13.9610 -2.5220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4740 15.0560 -1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2490 11.7290 -2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6570 12.7860 -1.9070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5240 11.4380 -5.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2770 10.5640 -2.2570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0690 11.6580 -6.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4700 10.4130 -4.9350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2720 10.8790 -7.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8130 9.6310 -6.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2170 9.8570 -7.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5960 9.0060 -8.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6640 9.0770 -9.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6680 8.3330 -9.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5450 8.5890 -10.6570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7020 8.0430 -10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2710 7.0980 -9.7120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6930 8.1540 -11.7230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9350 7.7220 -11.2370 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7130 7.1510 -10.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7660 9.1830 -12.7190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7800 6.5910 -9.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8680 10.2790 -12.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7220 9.1740 -13.7390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9330 11.2990 -13.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7910 10.1890 -14.7040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9000 11.2530 -14.6740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 3 8 1 0\n 6 9 2 0\n 8 10 2 0\n 8 11 1 0\n 10 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 3\n 19 20 1 0\n 19 21 1 0\n 21 22 1 0\n 20 23 1 0\n 22 23 2 0\n 21 24 1 0\n 23 25 1 0\n 24 26 2 0\n 24 27 1 0\n 26 28 1 0\n 27 29 2 0\n 28 30 2 0\n 29 30 1 0\nM END\n","name":"x1015_0_A_α-x0676_0_B_α","smiles":"CC1=NN(c2ccccc2)C(=NCCCc2ccc(N3C(=O)NC(=O)[C@@H]3C)cc2)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5325,"computed_set":"netFPt9","computed_inspirations":[27454,27397],"numerical_scores":{"∆G_unbound":0.453857,"runtime":37.682088,"comRMSD":0.197579,"∆∆G":-7.435282,"N_constrained_atoms":28,"LE":-0.247843,"%Rank":0.364729,"∆G_bound":-6.981425,"N_hits":2,"N_unconstrained_atoms":2,"_id":3830},"text_scores":{"smiles":"CC1=NN(c2ccccc2)C(=NCCCc2ccc(N3C(=O)NC(=O)C3C)cc2)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3831,"sdf_info":"x0628_0_A_α-x0290_0_A_α\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n -1.0250 9.1580 -7.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9540 10.3180 -6.3670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8400 10.5130 -5.3400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0200 11.2590 -6.4740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3320 12.0890 -5.4550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4360 11.6390 -4.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0780 12.2910 -3.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5010 13.2580 -5.2570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6800 12.9990 -4.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0660 13.8390 -3.5140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2700 12.2700 -3.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0010 14.4680 -2.5810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5860 11.2580 -2.9990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7630 12.8820 -1.9930 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3190 14.5080 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2780 14.4840 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6320 14.5710 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5930 14.5160 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8630 14.6020 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1360 14.6600 1.3380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8520 14.5720 1.6790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3750 14.4460 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5000 14.5650 -0.4040 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5620 14.0560 1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8430 13.7830 0.9970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5980 14.9920 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 6 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 1 0\n 7 10 1 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 12 15 1 0\n 15 16 2 0\n 15 17 1 0\n 16 18 1 0\n 17 19 2 0\n 19 20 1 0\n 18 21 2 0\n 19 21 1 0\n 20 22 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 25 26 1 0\nM END\n","name":"x0628_0_A_α-x0290_0_A_α","smiles":"CNCC(=O)Nc1cc(CCCc2nc(C)nn2CCC(=O)O)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5358,"computed_set":"netFPt9","computed_inspirations":[27393,27367],"numerical_scores":{"∆G_unbound":3.606273,"runtime":37.885135,"comRMSD":0.274935,"∆∆G":-8.236192,"N_constrained_atoms":25,"LE":-0.316777,"%Rank":0.386183,"∆G_bound":-4.629919,"N_hits":2,"N_unconstrained_atoms":1,"_id":3831},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CCCc2nc(C)nn2CCC(=O)O)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3832,"sdf_info":"6YWK_0_E_α-5CMS_0_K_γ\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n 1.1950 20.9370 -7.6350 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1480 19.7430 -7.3600 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6940 19.0400 -6.0020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1110 18.7600 -8.6360 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4260 20.5940 -7.1730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4440 21.9450 -7.9070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0420 18.2100 -5.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1380 16.7620 -5.5330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6890 22.7140 -8.2070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1450 23.6940 -7.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8110 22.0120 -8.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6520 15.6640 -4.5810 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2750 23.1650 -6.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9240 21.5330 -7.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0650 15.7980 -3.2670 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3410 14.2340 -5.0680 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3690 13.3020 -4.6860 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4480 22.6290 -7.0430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6930 14.6130 -2.9850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9350 13.9080 -4.3100 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.8040 23.7870 -7.8860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1460 12.5060 -4.1670 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8940 23.6390 -8.9570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2540 22.2790 -9.1620 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 5 6 1 0\n 3 7 1 0\n 7 8 1 0\n 6 9 1 0\n 9 10 1 0\n 9 11 1 0\n 12 8 1 6\n 10 13 1 0\n 11 14 1 0\n 12 15 1 0\n 12 16 1 0\n 16 17 1 1\n 13 18 1 0\n 14 18 1 0\n 15 19 1 0\n 16 20 1 0\n 19 20 1 0\n 18 21 1 0\n 20 22 1 1\n 21 23 1 0\n 23 24 1 0\nM END\n","name":"6YWK_0_E_α-5CMS_0_K_γ","smiles":"OCCN1CCN(CCS(O)(O)OCC[C@H]2OC[C@H](O)[C@@H]2O)CC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5881,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.297727,"runtime":48.036242,"comRMSD":0.323864,"∆∆G":-11.648108,"N_constrained_atoms":23,"LE":-0.485338,"%Rank":0.407638,"∆G_bound":-10.350381,"N_hits":2,"N_unconstrained_atoms":1,"_id":3832},"text_scores":{"smiles":"OCCN1CCN(CCS(O)(O)OCCC2OCC(O)C2O)CC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3833,"sdf_info":"5cms_B_1_B_γ-x0421_0_A_α\n RDKit 3D\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n -0.4990 12.2620 -3.9610 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9110 13.6470 -3.9450 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3720 14.3640 -2.7010 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2150 14.3290 -5.1080 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7080 13.4400 -5.7380 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3550 14.4740 -1.6440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1110 15.6430 -3.1390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4810 15.5580 -4.5160 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1020 16.8690 -5.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6170 14.7670 -1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3510 15.0630 -2.7590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3960 14.8160 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9000 15.0020 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7880 14.6650 -0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9710 14.9610 1.6990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0780 14.7560 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4860 14.6440 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7150 14.6820 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2820 13.3920 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 1\n 3 7 1 0\n 4 8 1 0\n 7 8 1 0\n 8 9 1 6\n 6 10 2 3\n 10 11 1 0\n 10 12 1 0\n 12 13 2 0\n 12 14 1 0\n 13 15 1 0\n 14 16 2 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 19 1 0\n 18 19 1 0\nM END\n","name":"5cms_B_1_B_γ-x0421_0_A_α","smiles":"C[C@H]1O[C@@H](N=C(N)c2c[nH]c(C3CC3)n2)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5409,"computed_set":"netFPt9","computed_inspirations":[27374],"numerical_scores":{"∆G_unbound":0.371731,"runtime":31.906355,"comRMSD":0.288067,"∆∆G":-6.329742,"N_constrained_atoms":19,"LE":-0.333144,"%Rank":0.429092,"∆G_bound":-5.958011,"N_hits":2,"N_unconstrained_atoms":0,"_id":3833},"text_scores":{"smiles":"CC1OC(N=C(N)c2c[nH]c(C3CC3)n2)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3834,"sdf_info":"x0852_0_B_α-x0574_0_A_α\n RDKit 3D\n\n 22 24 0 0 0 0 0 0 0 0999 V2000\n -9.6090 17.2680 7.2510 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4400 16.8630 6.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2630 16.4550 4.8040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1980 15.6330 4.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1950 16.9080 3.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3120 15.2080 5.3370 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0680 15.2850 3.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0650 16.5470 2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.3000 17.1440 1.2360 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9650 14.4590 2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0230 15.7500 2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7550 14.8250 0.9840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4310 14.8160 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4300 14.5540 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0930 15.0760 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0990 14.5240 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7430 15.0550 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7490 14.7640 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0830 14.2610 1.9590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9630 14.2680 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0230 14.6230 -0.3250 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1280 14.0070 2.0430 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 2 0\n 8 9 1 0\n 7 10 1 0\n 7 11 2 0\n 8 11 1 0\n 10 12 1 0\n 12 13 1 0\n 13 14 2 0\n 13 15 1 0\n 14 16 1 0\n 15 17 2 0\n 16 18 2 0\n 17 18 1 0\n 16 19 1 0\n 19 20 2 0\n 18 21 1 0\n 20 21 1 0\n 20 22 1 0\nM END\n","name":"x0852_0_B_α-x0574_0_A_α","smiles":"N#Cc1cc(Br)cc(COc2ccc3sc(N)nc3c2)c1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5401,"computed_set":"netFPt9","computed_inspirations":[27422,27386],"numerical_scores":{"∆G_unbound":0.363125,"runtime":33.035574,"comRMSD":0.438162,"∆∆G":-11.372679,"N_constrained_atoms":22,"LE":-0.51694,"%Rank":0.450547,"∆G_bound":-11.009554,"N_hits":2,"N_unconstrained_atoms":0,"_id":3834},"text_scores":{"smiles":"N#Cc1cc(Br)cc(COc2ccc3sc(N)nc3c2)c1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3835,"sdf_info":"5cb5_L_0_L_γ-x0421_0_A_α\n RDKit 3D\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n -0.5390 12.5020 -3.9770 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7460 13.9120 -4.1910 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3940 14.7250 -2.9500 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3240 14.4130 -5.1640 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4260 13.5100 -5.2250 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3730 14.6870 -1.8740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1550 16.0250 -3.5010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7220 15.7900 -4.6030 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6110 16.9690 -5.5590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6500 14.8780 -1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4190 15.1750 -2.9290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4220 14.8110 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9080 14.7470 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8230 14.7960 -0.5440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9830 14.6870 1.4910 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1030 14.7180 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5040 14.6550 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7510 14.6790 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3210 13.4070 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 1\n 3 7 1 0\n 4 8 1 0\n 7 8 1 0\n 8 9 1 6\n 6 10 2 3\n 10 11 1 0\n 10 12 1 0\n 12 13 2 0\n 12 14 1 0\n 13 15 1 0\n 14 16 2 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 19 1 0\n 18 19 1 0\nM END\n","name":"5cb5_L_0_L_γ-x0421_0_A_α","smiles":"C[C@H]1O[C@@H](N=C(N)c2c[nH]c(C3CC3)n2)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5409,"computed_set":"netFPt9","computed_inspirations":[27374],"numerical_scores":{"∆G_unbound":0.371731,"runtime":33.266824,"comRMSD":0.290839,"∆∆G":-6.274523,"N_constrained_atoms":19,"LE":-0.330238,"%Rank":0.472002,"∆G_bound":-5.902792,"N_hits":2,"N_unconstrained_atoms":0,"_id":3835},"text_scores":{"smiles":"CC1OC(N=C(N)c2c[nH]c(C3CC3)n2)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3836,"sdf_info":"x0128_0_A_α-x0805_0_A_α\n RDKit 3D\n\n 23 25 0 0 0 0 0 0 0 0999 V2000\n -6.8120 14.5340 2.5390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9080 15.1760 3.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9120 15.5050 2.4790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2570 14.7810 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6900 15.3970 4.4480 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1400 14.8580 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8900 14.9570 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6680 15.1180 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4340 15.2050 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4970 16.1240 5.3530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3100 15.2930 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1650 17.2640 4.9080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6780 15.7760 6.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1000 15.3480 -0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9640 18.0430 5.6700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4960 16.5590 7.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7880 14.5590 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1110 17.6720 6.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7530 13.5990 -1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6230 14.6630 -2.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4300 13.8040 -3.3320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5570 12.7440 -2.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3930 12.8480 -3.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 6 8 1 0\n 7 9 2 0\n 5 10 1 0\n 8 11 2 0\n 9 11 1 0\n 10 12 2 0\n 10 13 1 0\n 9 14 1 0\n 12 15 1 0\n 13 16 2 0\n 14 17 1 0\n 15 18 2 0\n 16 18 1 0\n 17 19 2 0\n 17 20 1 0\n 20 21 2 0\n 19 22 1 0\n 21 23 1 0\n 22 23 2 0\nM END\n","name":"x0128_0_A_α-x0805_0_A_α","smiles":"O=C(Nc1cccnc1)Nc1cccc(Oc2ccccc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5461,"computed_set":"netFPt9","computed_inspirations":[27355,27416],"numerical_scores":{"∆G_unbound":0.13956,"runtime":39.617004,"comRMSD":0.340482,"∆∆G":-6.286297,"N_constrained_atoms":23,"LE":-0.273317,"%Rank":0.493456,"∆G_bound":-6.146737,"N_hits":2,"N_unconstrained_atoms":0,"_id":3836},"text_scores":{"smiles":"O=C(Nc1cccnc1)Nc1cccc(Oc2ccccc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3837,"sdf_info":"x0626_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n -5.0840 14.8770 1.4790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2040 14.6890 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2800 14.7880 -0.5160 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8490 14.8530 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3960 14.3320 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6880 14.7860 1.5380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8490 14.9150 -0.7760 S 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7110 14.6540 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 14.8410 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7160 14.7870 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3160 14.7230 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3270 13.8360 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3540 14.5530 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7380 14.8340 -2.1600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5880 13.7400 -2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0320 13.5510 -4.1180 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9640 12.5490 -2.2600 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3130 14.3800 -4.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2670 12.1100 -4.0370 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2550 11.5710 -2.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1320 10.4370 -2.3770 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6080 11.3430 -5.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0200 11.5590 -6.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5610 10.3250 -5.0380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3760 10.7770 -7.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9220 9.5420 -6.1320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3270 9.7710 -7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7750 8.8050 -8.7120 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 7 9 1 0\n 6 10 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 2 3\n 15 16 1 0\n 15 17 1 0\n 16 18 1 1\n 16 19 1 0\n 17 20 1 0\n 19 20 1 0\n 20 21 2 0\n 19 22 1 0\n 22 23 2 0\n 22 24 1 0\n 23 25 1 0\n 24 26 2 0\n 25 27 2 0\n 26 27 1 0\n 27 28 1 0\nM END\n","name":"x0626_0_A_α-x1015_0_A_α","smiles":"CCC(=O)Nc1nc(CCCN=C2NC(=O)N(c3ccc(Cl)cc3)[C@H]2C)cs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5327,"computed_set":"netFPt9","computed_inspirations":[27392,27454],"numerical_scores":{"∆G_unbound":4.592215,"runtime":51.208492,"comRMSD":0.272618,"∆∆G":-12.048181,"N_constrained_atoms":26,"LE":-0.430292,"%Rank":0.514911,"∆G_bound":-7.455966,"N_hits":2,"N_unconstrained_atoms":2,"_id":3837},"text_scores":{"smiles":"CCC(=O)Nc1nc(CCCN=C2NC(=O)N(c3ccc(Cl)cc3)C2C)cs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3838,"sdf_info":"x0471_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 33 36 0 0 0 0 0 0 0 0999 V2000\n -8.7550 14.1150 2.8580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1460 15.1530 3.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4320 16.2500 3.2080 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8200 14.2660 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2320 14.8400 5.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4520 14.5530 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6370 13.3890 5.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9390 15.1980 5.8860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1700 14.7170 -0.4340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3580 14.6900 1.6220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3420 14.9490 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8240 14.9700 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0090 15.2080 -1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9800 15.1780 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6420 15.4290 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1380 15.4180 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7190 15.6710 -2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3760 14.3390 -3.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2400 14.4880 -4.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0290 13.6800 -3.9660 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1330 12.2310 -3.9160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4690 13.9490 -2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5690 15.0420 -1.9950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2870 11.7210 -2.6760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7410 12.7670 -1.9320 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5160 11.4400 -5.0300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2790 10.5580 -2.2700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0540 11.6450 -6.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4770 10.4260 -4.8990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3220 10.8640 -7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8560 9.6430 -5.9930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2790 9.8630 -7.2360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7480 8.8990 -8.5780 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 9 1 0\n 6 10 2 0\n 10 11 1 0\n 9 12 1 0\n 11 12 2 0\n 12 13 1 0\n 11 14 1 0\n 13 15 2 0\n 14 16 2 0\n 15 16 1 0\n 15 17 1 0\n 17 18 1 0\n 18 19 1 0\n 20 19 1 1\n 20 21 1 0\n 20 22 1 0\n 22 23 2 0\n 21 24 1 0\n 22 25 1 0\n 24 25 1 0\n 21 26 1 0\n 24 27 2 0\n 26 28 2 0\n 26 29 1 0\n 28 30 1 0\n 29 31 2 0\n 30 32 2 0\n 31 32 1 0\n 32 33 1 0\nM END\n","name":"x0471_0_A_α-x1015_0_A_α","smiles":"CC(C)C(=O)NCc1nc2ccc(CCC[C@H]3C(=O)NC(=O)N3c3ccc(Cl)cc3)cc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5340,"computed_set":"netFPt9","computed_inspirations":[27380,27454],"numerical_scores":{"∆G_unbound":0.386929,"runtime":74.71042,"comRMSD":0.261616,"∆∆G":-7.171645,"N_constrained_atoms":31,"LE":-0.217323,"%Rank":0.536366,"∆G_bound":-6.784716,"N_hits":2,"N_unconstrained_atoms":2,"_id":3838},"text_scores":{"smiles":"CC(C)C(=O)NCc1nc2ccc(CCCC3C(=O)NC(=O)N3c3ccc(Cl)cc3)cc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3839,"sdf_info":"x0574_0_A_α-x0128_0_A_α\n RDKit 3D\n\n 21 23 0 0 0 0 0 0 0 0999 V2000\n 0.1490 14.0030 2.0980 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9170 14.2670 1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0460 14.2890 1.9490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9260 14.5870 -0.3160 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0360 14.5510 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6500 14.7580 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3650 14.6130 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6150 15.0470 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3330 14.8790 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9650 15.1030 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6520 14.9280 0.8290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9120 14.5290 2.1730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0420 15.2350 2.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0400 15.6590 2.3650 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7570 15.3170 4.2840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4890 16.0370 5.2620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1630 17.2000 4.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6040 15.6820 6.6040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9050 17.9850 5.6830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3610 16.4740 7.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9880 17.6050 6.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 5 6 2 0\n 5 7 1 0\n 6 8 1 0\n 7 9 2 0\n 8 10 2 0\n 9 10 1 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 17 19 1 0\n 18 20 2 0\n 19 21 2 0\n 20 21 1 0\nM END\n","name":"x0574_0_A_α-x0128_0_A_α","smiles":"Nc1nc2cc(OCC(=O)Nc3cccnc3)ccc2s1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5464,"computed_set":"netFPt9","computed_inspirations":[27386,27355],"numerical_scores":{"∆G_unbound":0.556912,"runtime":38.854529,"comRMSD":0.436696,"∆∆G":-11.058053,"N_constrained_atoms":21,"LE":-0.526574,"%Rank":0.55782,"∆G_bound":-10.50114,"N_hits":2,"N_unconstrained_atoms":0,"_id":3839},"text_scores":{"smiles":"Nc1nc2cc(OCC(=O)Nc3cccnc3)ccc2s1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3840,"sdf_info":"x0290_0_A_α-x0864_0_A_α\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n -7.7300 13.8230 0.8420 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6120 14.9760 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5700 14.1010 1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3460 14.4460 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4670 14.5060 -0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1210 14.6760 1.3870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8370 14.6220 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8390 14.5550 1.7610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5790 14.6300 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5700 14.4940 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2540 14.5650 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9480 14.5690 -2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2300 14.4970 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4470 15.1080 -2.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6240 14.2650 -2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1690 12.9010 -2.0810 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7610 12.2380 -3.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6440 12.6690 -4.5380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3760 10.9720 -2.8350 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1000 11.7180 -5.3570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2930 11.1840 -4.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5150 11.2850 -6.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5470 11.7610 -6.9600 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8810 10.1750 -5.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1290 10.1560 -7.2230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2690 9.6370 -6.7520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1150 8.2100 -7.6010 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 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 2 0\n 7 9 1 0\n 8 10 1 0\n 9 11 2 0\n 11 12 1 0\n 10 13 2 0\n 11 13 1 0\n 12 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 2 3\n 17 18 1 0\n 17 19 1 0\n 18 20 1 0\n 20 21 1 0\n 20 22 1 0\n 22 23 2 0\n 21 24 2 0\n 22 25 1 0\n 24 26 1 0\n 25 26 2 0\n 26 27 1 0\nM END\n","name":"x0290_0_A_α-x0864_0_A_α","smiles":"CNCC(=O)Nc1cc(CCCN=C(O)Cn2ccc(Br)cc2=O)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5326,"computed_set":"netFPt9","computed_inspirations":[27367,27424],"numerical_scores":{"∆G_unbound":2.164005,"runtime":50.659984,"comRMSD":0.219496,"∆∆G":-9.672416,"N_constrained_atoms":25,"LE":-0.358238,"%Rank":0.579275,"∆G_bound":-7.508411,"N_hits":2,"N_unconstrained_atoms":2,"_id":3840},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CCCN=C(O)Cn2ccc(Br)cc2=O)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3841,"sdf_info":"x0676_0_B_α-x0465_0_A_α\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n 5.7920 6.6460 -9.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7320 7.1820 -10.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9630 7.7140 -11.2630 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2810 7.1550 -9.7220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7230 8.0600 -10.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7200 8.1270 -11.7580 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5540 8.5500 -10.6220 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8130 9.1710 -12.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8110 8.2300 -9.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9010 10.2450 -12.7690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8410 9.1530 -13.6740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5900 9.5200 -8.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0190 11.2600 -13.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9600 10.1650 -14.6340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4690 9.2490 -7.2170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0500 11.2180 -14.6600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6520 9.6430 -6.5510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5250 10.7640 -5.7080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8900 9.0070 -6.6570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6580 11.4510 -5.5400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9910 9.4750 -5.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6320 11.2290 -4.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6990 12.5670 -4.6410 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8650 10.5830 -5.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0320 13.2580 -4.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6930 12.1370 -3.1750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0590 12.7790 -2.2030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2200 10.8820 -3.0020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 3 6 1 0\n 5 6 1 0\n 5 7 2 3\n 6 8 1 0\n 7 9 1 0\n 8 10 2 0\n 8 11 1 0\n 9 12 1 0\n 10 13 1 0\n 11 14 2 0\n 12 15 1 0\n 13 16 2 0\n 14 16 1 0\n 15 17 1 0\n 17 18 2 0\n 17 19 1 0\n 18 20 1 0\n 19 21 2 0\n 18 22 1 0\n 20 23 1 0\n 21 24 1 0\n 22 24 2 0\n 23 25 1 6\n 23 26 1 0\n 26 27 2 0\n 26 28 1 0\nM END\n","name":"x0676_0_B_α-x0465_0_A_α","smiles":"CC1=NN(c2ccccc2)C(=NCCOc2ccccc2O[C@H](C)C(=O)O)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5332,"computed_set":"netFPt9","computed_inspirations":[27397,27378],"numerical_scores":{"∆G_unbound":1.37444,"runtime":39.170843,"comRMSD":0.191186,"∆∆G":-7.025681,"N_constrained_atoms":26,"LE":-0.250917,"%Rank":0.600729,"∆G_bound":-5.651241,"N_hits":2,"N_unconstrained_atoms":2,"_id":3841},"text_scores":{"smiles":"CC1=NN(c2ccccc2)C(=NCCOc2ccccc2O[C@H](C)C(=O)O)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3842,"sdf_info":"x0967_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 27 30 0 0 0 0 0 0 0 0999 V2000\n -1.1710 14.4650 -4.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4090 14.2280 -3.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9100 15.5150 -2.8480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0720 13.6560 -3.9860 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0960 12.2090 -3.9290 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4570 13.9380 -2.5390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5520 15.0380 -2.0110 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6910 15.3200 -1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2920 11.7070 -2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6930 12.7630 -1.9130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4890 11.4250 -5.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3020 10.5430 -2.2720 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0130 15.0600 -1.6770 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0410 15.4120 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0700 11.6240 -6.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4540 10.4190 -4.8990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7450 14.8830 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7870 15.2300 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3230 10.8420 -7.4030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8500 9.6340 -5.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0500 14.6310 -0.7170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1550 14.9630 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2820 9.8490 -7.2350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7720 8.8830 -8.5700 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9600 14.7730 1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8080 14.4510 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3110 14.5110 1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 4 5 1 0\n 4 6 1 0\n 6 7 2 0\n 3 8 1 0\n 5 9 1 0\n 6 10 1 0\n 9 10 1 0\n 5 11 1 0\n 9 12 2 0\n 8 13 2 0\n 8 14 1 0\n 11 15 2 0\n 11 16 1 0\n 13 17 1 0\n 14 18 2 0\n 15 19 1 0\n 16 20 2 0\n 17 21 2 0\n 17 22 1 0\n 18 22 1 0\n 19 23 2 0\n 20 23 1 0\n 23 24 1 0\n 22 25 2 0\n 21 26 1 0\n 25 27 1 0\n 26 27 2 0\nM END\n","name":"x0967_0_A_α-x1015_0_A_α","smiles":"O=C1NC(=O)N(c2ccc(Cl)cc2)[C@H]1CCCc1ccc2cccnc2n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5329,"computed_set":"netFPt9","computed_inspirations":[27451,27454],"numerical_scores":{"∆G_unbound":1.810123,"runtime":35.978309,"comRMSD":0.19447,"∆∆G":-8.064294,"N_constrained_atoms":25,"LE":-0.298678,"%Rank":0.622184,"∆G_bound":-6.254171,"N_hits":2,"N_unconstrained_atoms":2,"_id":3842},"text_scores":{"smiles":"O=C1NC(=O)N(c2ccc(Cl)cc2)C1CCCc1ccc2cccnc2n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3843,"sdf_info":"5CB5_0_B_γ-1vhu_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -0.6240 12.4060 -3.9970 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9640 13.7840 -4.0340 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5490 14.5690 -2.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1670 14.4730 -5.1180 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1770 13.9970 -5.1020 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0180 15.8260 -3.2390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3660 15.9030 -4.6230 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2460 17.0810 -5.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7680 17.9530 -6.1210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2780 19.3190 -6.2530 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0740 19.9030 -7.7920 S 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2460 18.7590 -8.6770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1520 20.8780 -7.6100 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4790 20.6620 -8.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8230 21.9840 -7.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2470 22.3850 -7.7240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6660 22.7900 -9.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6660 23.3660 -6.7100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1340 23.1900 -9.1760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1320 23.7680 -6.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4700 24.1730 -8.2040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 2 0\n 11 13 1 1\n 11 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 1 0\n 17 19 1 0\n 18 20 1 0\n 19 21 1 0\n 20 21 1 0\nM CHG 1 13 -1\nM END\n","name":"5CB5_0_B_γ-1vhu_0_A_α","smiles":"O=[S@@]([O-])(CCN1CCOCC1)=NCC[C@@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5882,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.828584,"runtime":28.12646,"comRMSD":0.402096,"∆∆G":-15.239015,"N_constrained_atoms":20,"LE":-0.725667,"%Rank":0.643639,"∆G_bound":-14.410431,"N_hits":2,"N_unconstrained_atoms":1,"_id":3843},"text_scores":{"smiles":"O=S([O-])(CCN1CCOCC1)=NCCC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3844,"sdf_info":"x0628_0_A_α-x0724_0_A_α\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n -0.8730 9.0580 -7.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8890 10.2620 -6.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9050 10.5400 -5.5600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0920 11.1660 -6.4530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3300 12.0570 -5.5350 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5400 11.6780 -4.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2940 12.4400 -3.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4930 13.2190 -5.2550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6340 12.9130 -4.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4390 13.9500 -4.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1240 12.2540 -3.0450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6980 14.6160 -3.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6680 11.1290 -2.9250 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2200 13.0680 -1.9810 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7450 14.6660 -2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5570 14.7250 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9720 14.6570 -1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5800 14.7760 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9990 14.7080 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2270 14.7080 0.7270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7960 14.7680 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4230 14.5640 0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4010 14.8540 2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7580 14.8210 2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3310 14.6330 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4560 14.9590 3.6510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2510 13.7430 4.4240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7130 13.9230 5.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 6 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 1 0\n 7 10 1 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 12 15 1 0\n 15 16 2 0\n 15 17 1 0\n 16 18 1 0\n 17 19 2 0\n 19 20 1 0\n 18 21 2 0\n 19 21 1 0\n 20 22 1 0\n 20 23 1 0\n 23 24 2 0\n 22 25 2 0\n 24 25 1 0\n 24 26 1 0\n 26 27 1 0\n 27 28 1 0\nM END\n","name":"x0628_0_A_α-x0724_0_A_α","smiles":"CNCc1cnn(-c2cccc(CCCc3nc(C)nn3CCC(=O)O)c2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5351,"computed_set":"netFPt9","computed_inspirations":[27393,27404],"numerical_scores":{"∆G_unbound":0.30839,"runtime":44.908441,"comRMSD":0.160286,"∆∆G":-5.042032,"N_constrained_atoms":26,"LE":-0.180073,"%Rank":0.665093,"∆G_bound":-4.733642,"N_hits":2,"N_unconstrained_atoms":2,"_id":3844},"text_scores":{"smiles":"CNCc1cnn(-c2cccc(CCCc3nc(C)nn3CCC(=O)O)c2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3845,"sdf_info":"x0104_0_A_α-x0421_0_A_α\n RDKit 3D\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n -7.9350 15.1860 3.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2510 15.5460 4.7270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3620 15.3120 5.4540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6240 15.1650 2.3530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7340 14.6940 1.2750 C 0 0 1 0 0 0 0 0 0 0 0 0\n -9.4880 15.2180 6.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.8770 15.0910 4.6710 S 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3160 14.4690 1.7360 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.1980 13.2980 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.8280 14.9660 7.2350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.6890 14.8740 6.1620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0130 14.6780 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8290 14.8990 1.5680 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8820 14.6640 -0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5220 14.8840 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8650 15.0330 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9050 14.9410 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7820 15.1590 -2.9200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7010 14.8000 -2.1040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 2 3\n 5 4 1 1\n 3 6 2 0\n 3 7 1 0\n 5 8 1 0\n 5 9 1 0\n 8 9 1 0\n 6 10 1 0\n 7 11 1 0\n 10 11 2 0\n 8 12 1 6\n 12 13 1 0\n 12 14 2 0\n 14 15 1 0\n 13 16 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 17 19 2 0\nM END\n","name":"x0104_0_A_α-x0421_0_A_α","smiles":"NC(=O)c1c[nH]c([C@@H]2C[C@H]2N=CNc2cccs2)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5475,"computed_set":"netFPt9","computed_inspirations":[27354,27374],"numerical_scores":{"∆G_unbound":0.898332,"runtime":34.803542,"comRMSD":0.263265,"∆∆G":-4.446971,"N_constrained_atoms":19,"LE":-0.234051,"%Rank":0.686548,"∆G_bound":-3.548638,"N_hits":2,"N_unconstrained_atoms":0,"_id":3845},"text_scores":{"smiles":"NC(=O)c1c[nH]c(C2CC2N=CNc2cccs2)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3846,"sdf_info":"x0228_0_B_β-x0417_0_B_α\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n -6.4660 25.6810 -13.5880 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2870 25.3610 -12.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0540 25.8530 -13.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3450 24.5520 -11.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1410 26.6280 -14.4570 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1870 24.2210 -11.0630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8910 25.5320 -12.6460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9760 27.2660 -14.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2850 23.3510 -9.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9610 24.7190 -11.5220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8610 28.7490 -14.5230 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0780 29.4160 -15.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0790 29.5800 -14.3870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5510 30.8500 -15.7200 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9370 30.7800 -15.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2320 29.3890 -13.5380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6620 31.3720 -17.0920 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7590 31.6610 -15.2520 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5100 29.3240 -14.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1850 29.2700 -12.1370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3820 31.8010 -17.6250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0450 29.3210 -11.4910 F 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6630 29.1510 -13.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3200 29.1000 -11.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5640 29.0400 -11.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 2 0\n 3 7 1 0\n 5 8 1 0\n 6 9 1 0\n 6 10 1 0\n 7 10 2 0\n 11 8 1 6\n 11 12 1 0\n 11 13 1 0\n 12 14 1 0\n 13 15 1 0\n 14 15 1 0\n 13 16 1 0\n 14 17 1 6\n 15 18 2 0\n 16 19 2 0\n 16 20 1 0\n 17 21 1 0\n 20 22 1 0\n 19 23 1 0\n 20 24 2 0\n 23 25 2 0\n 24 25 1 0\nM END\n","name":"x0228_0_B_β-x0417_0_B_α","smiles":"CN[C@@H]1C[C@H](COc2ccc(C)cc2N)N(c2ccccc2F)C1=O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5478,"computed_set":"netFPt9","computed_inspirations":[27363,27373],"numerical_scores":{"∆G_unbound":0.691804,"runtime":36.145242,"comRMSD":0.359924,"∆∆G":-5.50819,"N_constrained_atoms":25,"LE":-0.220328,"%Rank":0.708003,"∆G_bound":-4.816386,"N_hits":2,"N_unconstrained_atoms":0,"_id":3846},"text_scores":{"smiles":"CNC1CC(COc2ccc(C)cc2N)N(c2ccccc2F)C1=O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3847,"sdf_info":"x0864_0_A_α-x0290_0_A_α\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 1.5390 11.8220 -6.9150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5080 11.3150 -6.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1130 11.7450 -5.3410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1180 10.1820 -7.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6700 12.6420 -4.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3000 11.1990 -4.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2540 9.6530 -6.7490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7410 12.1400 -3.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0860 8.2170 -7.6020 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8780 10.1830 -5.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3320 10.8680 -2.8430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1640 12.8960 -2.1160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6080 14.2530 -2.4480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4100 15.1290 -2.8380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9600 14.5480 -2.4640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2480 14.5540 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2180 14.4920 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5670 14.6260 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5570 14.5000 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8260 14.6310 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1030 14.6930 1.3810 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8230 14.5680 1.7540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3320 14.4710 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4500 14.5250 -0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5560 14.1440 1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7170 13.8410 0.8470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6350 14.9680 0.7590 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 3 6 1 0\n 4 7 2 0\n 5 8 1 0\n 7 9 1 0\n 6 10 2 0\n 7 10 1 0\n 8 11 1 0\n 8 12 2 3\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 17 19 1 0\n 18 20 2 0\n 20 21 1 0\n 19 22 2 0\n 20 22 1 0\n 21 23 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 26 27 1 0\nM END\n","name":"x0864_0_A_α-x0290_0_A_α","smiles":"CNCC(=O)Nc1cc(CCCN=C(O)Cn2ccc(Br)cc2=O)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5326,"computed_set":"netFPt9","computed_inspirations":[27424,27367],"numerical_scores":{"∆G_unbound":1.3401,"runtime":56.437043,"comRMSD":0.215257,"∆∆G":-8.891666,"N_constrained_atoms":25,"LE":-0.329321,"%Rank":0.729457,"∆G_bound":-7.551565,"N_hits":2,"N_unconstrained_atoms":2,"_id":3847},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CCCN=C(O)Cn2ccc(Br)cc2=O)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3848,"sdf_info":"x0104_0_A_β-x1015_0_A_α\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n -6.8460 14.6520 2.5430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2870 14.7530 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0770 14.6920 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9120 14.9270 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3040 15.0390 -0.1190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4820 14.8070 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1070 14.9780 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5650 15.0870 -2.4680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4580 14.2040 -2.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2700 15.0050 -3.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4800 14.3020 -4.3210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0900 13.6890 -3.9850 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0740 12.2310 -3.9550 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2770 13.9750 -2.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3510 15.0750 -2.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2580 11.7370 -2.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5340 12.8080 -1.8840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4780 11.4240 -5.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3110 10.5680 -2.2870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0790 11.6080 -6.3210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4450 10.4200 -4.8910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3150 10.8160 -7.4050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8410 9.6240 -5.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2750 9.8260 -7.2230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7640 8.8470 -8.5500 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 5 7 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 12 11 1 1\n 12 13 1 0\n 12 14 1 0\n 14 15 2 0\n 13 16 1 0\n 14 17 1 0\n 16 17 1 0\n 13 18 1 0\n 16 19 2 0\n 18 20 2 0\n 18 21 1 0\n 20 22 1 0\n 21 23 2 0\n 22 24 2 0\n 23 24 1 0\n 24 25 1 0\nM END\n","name":"x0104_0_A_β-x1015_0_A_α","smiles":"Nc1ccc(OCCC[C@H]2C(=O)NC(=O)N2c2ccc(Cl)cc2)nc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5380,"computed_set":"netFPt9","computed_inspirations":[27354,27454],"numerical_scores":{"∆G_unbound":0.483208,"runtime":35.891284,"comRMSD":0.262203,"∆∆G":-6.452149,"N_constrained_atoms":24,"LE":-0.258086,"%Rank":0.750912,"∆G_bound":-5.968942,"N_hits":2,"N_unconstrained_atoms":1,"_id":3848},"text_scores":{"smiles":"Nc1ccc(OCCCC2C(=O)NC(=O)N2c2ccc(Cl)cc2)nc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3849,"sdf_info":"6woj_A_0_A_γ-x0421_0_A_α\n RDKit 3D\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n -0.9730 12.6150 -4.3930 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6780 14.0270 -4.2970 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2440 14.4320 -2.8810 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6220 14.3050 -5.0520 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5600 13.2360 -4.9040 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2810 14.5190 -1.8340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4450 15.6830 -3.1110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1120 15.5950 -4.3840 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8200 16.8590 -5.1820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5560 14.8050 -1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3250 15.1280 -2.8710 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3210 14.8310 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8070 14.9960 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7150 14.6800 -0.4220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8650 14.9440 1.6140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9870 14.7520 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3820 14.6380 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6330 14.6380 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1680 13.3700 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 1\n 3 7 1 0\n 4 8 1 0\n 7 8 1 0\n 8 9 1 6\n 6 10 2 3\n 10 11 1 0\n 10 12 1 0\n 12 13 2 0\n 12 14 1 0\n 13 15 1 0\n 14 16 2 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 19 1 0\n 18 19 1 0\nM END\n","name":"6woj_A_0_A_γ-x0421_0_A_α","smiles":"C[C@H]1O[C@@H](N=C(N)c2c[nH]c(C3CC3)n2)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5409,"computed_set":"netFPt9","computed_inspirations":[27374],"numerical_scores":{"∆G_unbound":0.371731,"runtime":57.780104,"comRMSD":0.305979,"∆∆G":-5.929062,"N_constrained_atoms":19,"LE":-0.312056,"%Rank":0.772366,"∆G_bound":-5.557331,"N_hits":2,"N_unconstrained_atoms":0,"_id":3849},"text_scores":{"smiles":"CC1OC(N=C(N)c2c[nH]c(C3CC3)n2)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3850,"sdf_info":"x0438_0_A_α-x0766_0_A_α\n RDKit 3D\n\n 25 28 0 0 0 0 0 0 0 0999 V2000\n -8.1570 15.6190 3.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2730 15.3780 2.5380 S 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4850 14.8020 3.1000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5570 14.1150 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3940 16.5890 1.7650 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2710 14.4360 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1990 14.7790 -0.4400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0590 14.3400 1.5040 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1560 14.5760 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8470 14.8140 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1710 14.9790 -1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6750 14.5920 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7370 14.8630 -1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0220 14.7150 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8050 14.8270 -2.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6010 14.6820 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4630 14.6970 -2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1800 14.6060 -2.9270 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1030 13.3310 -3.7500 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1940 15.7450 -3.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5850 12.2130 -2.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2370 13.7110 -4.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4380 15.2220 -4.5740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3130 12.3390 -1.9000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1170 10.9990 -3.2040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 2 0\n 2 4 1 0\n 2 5 2 0\n 4 6 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 2 0\n 7 10 1 0\n 9 10 1 0\n 10 11 2 0\n 9 12 1 0\n 11 13 1 0\n 12 14 2 0\n 13 14 1 0\n 13 15 2 0\n 14 16 1 0\n 15 17 1 0\n 16 17 2 0\n 18 17 1 6\n 18 19 1 0\n 18 20 1 0\n 19 21 1 1\n 19 22 1 0\n 20 23 1 0\n 22 23 1 0\n 21 24 2 0\n 21 25 1 0\nM END\n","name":"x0438_0_A_α-x0766_0_A_α","smiles":"CS(=O)(=O)CC1=Nc2cc3c(cc2=N1)C=C([C@@H]1CCC[C@H]1C(=O)O)C=3","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5486,"computed_set":"netFPt9","computed_inspirations":[27377,27411],"numerical_scores":{"∆G_unbound":0.652931,"runtime":34.397292,"comRMSD":0.436177,"∆∆G":-9.125771,"N_constrained_atoms":25,"LE":-0.365031,"%Rank":0.793821,"∆G_bound":-8.47284,"N_hits":2,"N_unconstrained_atoms":0,"_id":3850},"text_scores":{"smiles":"CS(=O)(=O)CC1=Nc2cc3c(cc2=N1)C=C(C1CCCC1C(=O)O)C=3","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3851,"sdf_info":"x0128_0_A_α-x0104_0_A_β\n RDKit 3D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n -6.7090 14.5860 2.4930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8030 15.1910 3.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8460 15.4840 2.5180 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2160 14.7820 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5460 15.4320 4.4410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9990 14.6800 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8540 15.1010 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4480 14.8930 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3030 15.3120 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3910 16.1140 5.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1010 15.2090 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0870 17.2400 4.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5860 15.7400 6.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4640 15.4350 -2.5330 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9260 17.9830 5.6600 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4450 16.4860 7.4800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1770 14.8670 -2.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0840 17.5860 6.9350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 6 8 1 0\n 7 9 2 0\n 5 10 1 0\n 8 11 2 0\n 9 11 1 0\n 10 12 2 0\n 10 13 1 0\n 11 14 1 0\n 12 15 1 0\n 13 16 2 0\n 14 17 1 0\n 15 18 2 0\n 16 18 1 0\nM END\n","name":"x0128_0_A_α-x0104_0_A_β","smiles":"COc1ccc(NC(=O)Nc2cccnc2)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5743,"computed_set":"netFPt9","computed_inspirations":[27355,27354],"numerical_scores":{"∆G_unbound":0.384708,"runtime":30.235815,"comRMSD":0.309136,"∆∆G":-6.313972,"N_constrained_atoms":18,"LE":-0.350776,"%Rank":0.815276,"∆G_bound":-5.929265,"N_hits":2,"N_unconstrained_atoms":0,"_id":3851},"text_scores":{"smiles":"COc1ccc(NC(=O)Nc2cccnc2)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3852,"sdf_info":"x0727_0_A_α-x0282_0_A_α\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n 0.1650 11.4130 -5.5930 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9160 12.3570 -4.7730 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5280 13.7890 -5.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6920 11.0680 -6.7970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6330 11.6750 -7.2390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6830 12.0340 -3.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0880 9.8900 -7.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2010 10.9790 -2.8750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0910 13.0690 -2.5180 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2130 10.2580 -8.2580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2430 8.6910 -6.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2370 14.2380 -2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 9.0810 -8.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7550 8.5420 -6.6710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3350 14.3630 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6540 14.2540 -0.9840 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4850 14.5720 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1050 14.6450 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1670 14.3420 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5240 14.2320 0.3410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4240 14.5290 1.3570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9590 14.2270 1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2690 14.9760 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2680 14.9620 1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7980 14.8880 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1970 14.3220 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6750 14.3920 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5200 14.6110 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 4 7 1 0\n 6 8 2 0\n 6 9 1 0\n 7 10 1 0\n 7 11 1 0\n 9 12 1 0\n 10 13 1 0\n 11 14 1 0\n 13 14 1 0\n 12 15 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 2 0\n 16 19 1 0\n 19 20 1 0\n 18 21 1 0\n 19 21 2 0\n 20 22 1 0\n 20 23 1 0\n 22 24 1 0\n 23 25 1 0\n 24 26 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\nM END\n","name":"x0727_0_A_α-x0282_0_A_α","smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCc1ccnc(N2CCC(CO)CC2)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5390,"computed_set":"netFPt9","computed_inspirations":[27405,27366],"numerical_scores":{"∆G_unbound":0.902662,"runtime":48.405393,"comRMSD":0.337547,"∆∆G":-8.031468,"N_constrained_atoms":27,"LE":-0.286838,"%Rank":0.83673,"∆G_bound":-7.128806,"N_hits":2,"N_unconstrained_atoms":1,"_id":3852},"text_scores":{"smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCc1ccnc(N2CCC(CO)CC2)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3853,"sdf_info":"x0727_0_A_α-x0290_0_A_α\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 0.1230 11.4130 -5.6110 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8940 12.3090 -4.7430 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4460 13.7620 -4.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6960 11.0790 -6.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6380 11.6980 -7.2260 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7220 11.8290 -3.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0900 9.8850 -7.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0330 10.8870 -2.9330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4320 12.5510 -2.4100 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1450 14.7070 -3.9050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2100 10.2750 -8.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2620 8.6990 -6.6270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1920 15.4210 -2.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1580 9.1080 -8.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7760 8.5790 -6.6600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0550 14.6240 -2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2980 14.6000 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2300 14.5300 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6010 14.6530 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5010 14.5120 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7800 14.6300 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0840 14.6800 1.4190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7410 14.5590 1.7650 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2700 14.4130 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3120 14.4260 -0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5120 14.0980 1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6810 13.8170 0.8040 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5990 14.9400 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 4 7 1 0\n 6 8 2 0\n 6 9 1 0\n 3 10 1 0\n 7 11 1 0\n 7 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 1 0\n 14 15 1 0\n 13 16 1 0\n 16 17 1 0\n 17 18 2 0\n 17 19 1 0\n 18 20 1 0\n 19 21 2 0\n 21 22 1 0\n 20 23 2 0\n 21 23 1 0\n 22 24 1 0\n 24 25 2 0\n 24 26 1 0\n 26 27 1 0\n 27 28 1 0\nM END\n","name":"x0727_0_A_α-x0290_0_A_α","smiles":"CNCC(=O)Nc1cc(CCCC[C@H](NC(=O)C2CCCC2)C(=O)O)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5337,"computed_set":"netFPt9","computed_inspirations":[27405,27367],"numerical_scores":{"∆G_unbound":0.924354,"runtime":69.40465,"comRMSD":0.224357,"∆∆G":-8.046514,"N_constrained_atoms":26,"LE":-0.287375,"%Rank":0.858185,"∆G_bound":-7.12216,"N_hits":2,"N_unconstrained_atoms":2,"_id":3853},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CCCC[C@H](NC(=O)C2CCCC2)C(=O)O)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3854,"sdf_info":"x0969_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 27 30 0 0 0 0 0 0 0 0999 V2000\n -6.7390 14.7570 2.5040 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5940 14.7520 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5350 14.5350 0.2760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3920 14.9930 0.5160 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9780 14.6270 -0.9760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7020 14.8980 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1080 15.2770 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6560 15.0940 -1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1140 15.4650 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4040 15.3630 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2700 15.5510 -2.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1290 14.3790 -3.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0570 14.4830 -4.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1970 13.6650 -4.0150 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0550 12.2210 -3.9460 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5630 13.9080 -2.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6430 14.9930 -2.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3360 11.6960 -2.7030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8000 12.7240 -1.9500 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4520 11.4330 -5.0590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3000 10.5310 -2.3010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0330 11.7490 -6.3630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2750 10.3140 -4.8980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4280 10.9680 -7.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6780 9.5340 -5.9820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2510 9.8640 -7.2610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7430 8.9040 -8.5980 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 5 6 2 0\n 4 7 1 0\n 6 8 1 0\n 7 9 2 0\n 8 10 2 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 14 13 1 1\n 14 15 1 0\n 14 16 1 0\n 16 17 2 0\n 15 18 1 0\n 16 19 1 0\n 18 19 1 0\n 15 20 1 0\n 18 21 2 0\n 20 22 2 0\n 20 23 1 0\n 22 24 1 0\n 23 25 2 0\n 24 26 2 0\n 25 26 1 0\n 26 27 1 0\nM END\n","name":"x0969_0_A_α-x1015_0_A_α","smiles":"Nc1nnc2cc(CCC[C@H]3C(=O)NC(=O)N3c3ccc(Cl)cc3)ccn12","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5335,"computed_set":"netFPt9","computed_inspirations":[27452,27454],"numerical_scores":{"N_hits":2,"N_unconstrained_atoms":2,"∆G_unbound":0.529742,"runtime":41.979534,"comRMSD":0.24454,"∆∆G":-9.952178,"N_constrained_atoms":25,"LE":-0.368599,"%Rank":0.87964,"∆G_bound":-9.422435,"_id":3854},"text_scores":{"smiles":"Nc1nnc2cc(CCCC3C(=O)NC(=O)N3c3ccc(Cl)cc3)ccn12","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3855,"sdf_info":"1VHU_0_A_α-x1012_0_A_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n 0.1310 18.8400 -8.7020 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0180 20.1090 -7.7040 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5030 19.7440 -6.2420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3120 21.0210 -7.6400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3100 21.1550 -8.3430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0040 21.9420 -7.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5490 18.8590 -6.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9520 18.0250 -5.0270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4380 22.2140 -7.5360 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5560 16.8880 -4.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6390 22.6420 -8.9380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8570 23.3810 -6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7070 16.9150 -4.2950 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0590 23.1110 -9.2740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2700 23.8590 -7.0590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7960 15.7540 -4.8290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4040 24.2230 -8.4370 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4950 14.4950 -5.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6590 15.7040 -4.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1130 13.4790 -3.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0600 14.7500 -3.4920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3860 13.3810 -3.6590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5460 12.4830 -2.4480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6140 11.1900 -2.8080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6040 12.8050 -1.2760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 5 6 1 0\n 3 7 1 0\n 7 8 1 0\n 6 9 1 0\n 8 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 2 0\n 11 14 1 0\n 12 15 1 0\n 10 16 1 0\n 14 17 1 0\n 15 17 1 0\n 16 18 1 0\n 16 19 1 0\n 18 20 1 0\n 19 21 1 0\n 20 22 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 23 25 2 0\nM END\n","name":"1VHU_0_A_α-x1012_0_A_α","smiles":"O=C(O)C1CCN(C(=O)NCOS(O)(O)CCN2CCOCC2)CC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5386,"computed_set":"netFPt9","computed_inspirations":[27453],"numerical_scores":{"∆G_unbound":1.404444,"runtime":70.447282,"comRMSD":0.392505,"∆∆G":-12.511606,"N_constrained_atoms":24,"LE":-0.500464,"%Rank":0.901094,"∆G_bound":-11.107162,"N_hits":2,"N_unconstrained_atoms":1,"_id":3855},"text_scores":{"smiles":"O=C(O)C1CCN(C(=O)NCOS(O)(O)CCN2CCOCC2)CC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3856,"sdf_info":"x0685_0_A_α-x0128_0_A_α\n RDKit 3D\n\n 19 20 0 0 0 0 0 0 0 0999 V2000\n -6.0560 15.0620 2.6740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4360 14.8440 3.0490 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.7390 13.3500 2.9530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3990 15.0330 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4220 15.5300 2.3170 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5480 15.2110 4.4490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0140 15.1040 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1780 14.9450 0.3540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4080 15.1020 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5690 14.9490 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4020 16.0480 5.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1980 15.0280 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0880 17.1890 4.7650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6020 15.7170 6.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6270 15.0330 -2.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8970 17.9590 5.5410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4250 16.4870 7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1640 15.0590 -3.4010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0470 17.5920 6.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 2 5 1 0\n 2 6 1 0\n 4 7 2 0\n 4 8 1 0\n 7 9 1 0\n 8 10 2 0\n 6 11 1 0\n 9 12 2 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 12 15 1 0\n 13 16 1 0\n 14 17 2 0\n 15 18 3 0\n 16 19 2 0\n 17 19 1 0\nM END\n","name":"x0685_0_A_α-x0128_0_A_α","smiles":"C[C@@](O)(Nc1cccnc1)Nc1ccc(C#N)cn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5505,"computed_set":"netFPt9","computed_inspirations":[30185,27355],"numerical_scores":{"∆G_unbound":0.82309,"runtime":30.30083,"comRMSD":0.372118,"∆∆G":-8.008192,"N_constrained_atoms":19,"LE":-0.421484,"%Rank":0.922549,"∆G_bound":-7.185101,"N_hits":2,"N_unconstrained_atoms":0,"_id":3856},"text_scores":{"smiles":"CC(O)(Nc1cccnc1)Nc1ccc(C#N)cn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3857,"sdf_info":"6YWK_0_E_α-2BFQ_1_A_α\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n 1.2320 21.0040 -7.6170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1220 19.8560 -7.4580 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4860 18.9770 -6.1750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0990 18.8690 -8.7230 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4740 20.6460 -7.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6040 22.0530 -7.7580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9870 22.3650 -8.2090 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6370 23.5840 -7.7630 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9060 21.2420 -8.1740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7300 24.5930 -7.6070 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4900 23.3840 -6.4790 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.0840 21.2450 -7.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0560 24.5740 -5.9680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5930 22.5590 -6.8680 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3080 23.1290 -8.0300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6370 23.3780 -9.3610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6340 23.0500 -10.3290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 7 9 1 0\n 8 10 1 1\n 8 11 1 0\n 9 12 1 0\n 11 13 1 6\n 11 14 1 0\n 12 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\nM END\n","name":"6YWK_0_E_α-2BFQ_1_A_α","smiles":"OCCN1CCN(CCS(O)(O)O)[C@H](O)[C@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5883,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.272229,"runtime":54.972247,"comRMSD":0.290071,"∆∆G":-5.665837,"N_constrained_atoms":17,"LE":-0.333285,"%Rank":0.944003,"∆G_bound":-4.393608,"N_hits":2,"N_unconstrained_atoms":0,"_id":3857},"text_scores":{"smiles":"OCCN1CCN(CCS(O)(O)O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3858,"sdf_info":"x1015_0_A_α-x0290_0_A_α\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n -1.5450 14.3880 -2.8240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3430 13.7360 -3.5700 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3530 12.2660 -3.6930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5560 14.4580 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8300 13.8830 -2.6250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4090 14.4560 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7930 14.5310 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4300 14.9190 -2.3920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3440 11.7070 -2.6170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1200 12.6830 -2.0820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6370 11.5210 -4.8790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5690 14.5160 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8590 14.5890 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3160 10.5590 -2.1830 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1340 14.6580 1.3670 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0150 11.7730 -6.1160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5750 10.4780 -4.8280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7610 14.5740 1.5780 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3500 14.4150 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3220 11.0060 -7.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8850 9.7120 -5.9570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4140 14.4910 -0.4380 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5560 14.0550 1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2570 9.9770 -7.1640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6480 9.0240 -8.5420 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7980 13.7700 0.9250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6090 14.9590 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 2 0\n 3 9 1 0\n 5 10 1 0\n 9 10 1 0\n 3 11 1 0\n 6 12 1 0\n 7 13 2 0\n 9 14 2 0\n 13 15 1 0\n 11 16 2 0\n 11 17 1 0\n 12 18 2 0\n 13 18 1 0\n 15 19 1 0\n 16 20 1 0\n 17 21 2 0\n 19 22 2 0\n 19 23 1 0\n 20 24 2 0\n 21 24 1 0\n 24 25 1 0\n 23 26 1 0\n 26 27 1 0\nM END\n","name":"x1015_0_A_α-x0290_0_A_α","smiles":"CNCC(=O)Nc1cc(C[C@H]2C(=O)NC(=O)N2c2ccc(Cl)cc2)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5513,"computed_set":"netFPt9","computed_inspirations":[27454,27367],"numerical_scores":{"∆G_unbound":0.372937,"runtime":41.819354,"comRMSD":0.430806,"∆∆G":-7.200933,"N_constrained_atoms":27,"LE":-0.266701,"%Rank":0.965458,"∆G_bound":-6.827996,"N_hits":2,"N_unconstrained_atoms":0,"_id":3858},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CC2C(=O)NC(=O)N2c2ccc(Cl)cc2)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3859,"sdf_info":"x0852_0_B_α-x0685_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -9.7330 17.7370 7.3310 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5560 17.2330 6.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2960 16.6530 5.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2790 15.7080 4.8370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0830 17.0480 3.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4760 15.2750 5.8640 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0420 15.1610 3.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8530 16.4970 2.6740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.9100 17.0230 1.1960 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9290 14.1610 3.3700 C 0 0 2 0 0 0 0 0 0 0 0 0\n -8.8440 15.5650 2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6610 14.8400 3.0090 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3440 13.1680 2.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2090 14.8800 1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8290 14.9530 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0390 14.8600 0.6020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2870 15.0090 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4960 14.9170 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1360 14.9950 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6280 15.0540 -2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2090 15.1130 -3.3040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 2 0\n 8 9 1 0\n 7 10 1 0\n 7 11 2 0\n 8 11 1 0\n 10 12 1 0\n 10 13 1 6\n 12 14 1 0\n 14 15 2 0\n 14 16 1 0\n 15 17 1 0\n 16 18 2 0\n 17 19 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 3 0\nM END\n","name":"x0852_0_B_α-x0685_0_A_α","smiles":"C[C@@H](Nc1ccc(C#N)cn1)c1cc(Br)cc(C#N)c1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5514,"computed_set":"netFPt9","computed_inspirations":[27422,30185],"numerical_scores":{"∆G_unbound":0.704089,"runtime":30.061553,"comRMSD":0.403972,"∆∆G":-8.367491,"N_constrained_atoms":21,"LE":-0.398452,"%Rank":0.986913,"∆G_bound":-7.663402,"N_hits":2,"N_unconstrained_atoms":0,"_id":3859},"text_scores":{"ref_url":"nan","submitter_name":"nan","smiles":"CC(Nc1ccc(C#N)cn1)c1cc(Br)cc(C#N)c1O","generation_date":"nan","method":"nan","submitter_email":"nan","submitter_institution":"nan"}},{"id":3860,"sdf_info":"6YWK_0_E_α-5CB5_0_J_α\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n 1.2340 20.9410 -7.5840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1190 19.7930 -7.4530 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4210 18.9160 -6.1570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1190 18.8130 -8.7170 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4790 20.5970 -7.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5980 21.7430 -8.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7880 22.6180 -8.3480 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0460 23.5570 -7.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0150 22.0610 -8.8780 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5430 23.0940 -9.7110 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1650 23.1610 -6.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1310 21.6390 -7.8200 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.7000 20.5370 -7.0340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4310 22.7640 -6.9430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7850 23.9430 -7.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8830 23.8520 -8.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2490 22.5080 -9.1270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 7 9 1 0\n 9 10 1 6\n 8 11 1 0\n 9 12 1 0\n 12 13 1 1\n 11 14 1 0\n 12 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\nM END\n","name":"6YWK_0_E_α-5CB5_0_J_α","smiles":"OCCN1CCN(CCS(O)(O)O)[C@H](O)[C@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5883,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.735774,"runtime":28.47083,"comRMSD":0.335989,"∆∆G":-7.103658,"N_constrained_atoms":17,"LE":-0.417862,"%Rank":1.008367,"∆G_bound":-6.367884,"N_hits":2,"N_unconstrained_atoms":0,"_id":3860},"text_scores":{"smiles":"OCCN1CCN(CCS(O)(O)O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3861,"sdf_info":"x1015_0_A_α-x0969_0_A_α\n RDKit 3D\n\n 27 30 0 0 0 0 0 0 0 0999 V2000\n -1.1970 14.2870 -4.5380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0270 13.6050 -3.9320 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0580 12.1550 -3.9480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0410 13.8280 -2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3130 15.0100 -2.0200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3300 11.6590 -2.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7400 12.7450 -2.0010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4670 11.3910 -5.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3250 10.5090 -2.2710 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7040 15.7400 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0810 11.5980 -6.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4370 10.3890 -4.9230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0550 15.6500 -1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3300 10.8290 -7.4330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8510 9.6180 -6.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2940 9.8410 -7.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2520 15.4190 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8030 8.8930 -8.6010 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4800 15.1730 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0440 15.4650 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5790 14.9480 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0840 15.2540 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8480 14.6880 -0.9590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3410 14.9950 0.6260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5730 14.7450 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4690 14.5610 0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7950 14.7140 2.5380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 3 8 1 0\n 6 9 2 0\n 5 10 1 0\n 8 11 2 0\n 8 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 2 0\n 14 16 2 0\n 15 16 1 0\n 13 17 1 0\n 16 18 1 0\n 17 19 2 0\n 17 20 1 0\n 19 21 1 0\n 20 22 2 0\n 21 23 2 0\n 21 24 1 0\n 22 24 1 0\n 24 25 1 0\n 23 26 1 0\n 25 26 2 0\n 25 27 1 0\nM END\n","name":"x1015_0_A_α-x0969_0_A_α","smiles":"C[C@H]1C(=NCCc2ccn3c(N)nnc3c2)NC(=O)N1c1ccc(Cl)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5343,"computed_set":"netFPt9","computed_inspirations":[27454,27452],"numerical_scores":{"∆G_unbound":1.167943,"runtime":55.676028,"comRMSD":0.243263,"∆∆G":-9.24619,"N_constrained_atoms":25,"LE":-0.342451,"%Rank":1.029822,"∆G_bound":-8.078246,"N_hits":2,"N_unconstrained_atoms":2,"_id":3861},"text_scores":{"smiles":"CC1C(=NCCc2ccn3c(N)nnc3c2)NC(=O)N1c1ccc(Cl)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3862,"sdf_info":"6mea_B_0_B_β-x0628_0_A_α\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n -1.5520 20.4820 -8.2320 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1890 19.8630 -7.6980 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5440 19.2180 -6.3110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9850 20.7910 -7.6040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0050 18.5960 -8.6590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5130 18.0500 -5.8790 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4140 16.8880 -5.5970 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6370 17.6720 -6.7710 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8980 18.5820 -4.4360 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7180 15.5970 -5.0480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5840 14.7840 -5.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7730 13.2310 -4.9720 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5710 12.8680 -3.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1760 12.1820 -5.4120 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8730 12.0370 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2130 11.2910 -6.3720 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4650 11.8880 -5.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4320 10.9100 -2.7820 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7480 12.6410 -1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2400 12.6220 -3.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9030 10.8380 -5.6790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8630 10.5010 -6.4890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9320 9.3490 -7.4150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 1\n 7 10 1 0\n 10 11 1 0\n 12 11 1 1\n 12 13 1 0\n 12 14 1 0\n 13 15 1 0\n 14 16 1 0\n 14 17 1 0\n 15 18 2 0\n 15 19 1 0\n 17 20 1 0\n 17 21 2 0\n 16 22 2 0\n 21 22 1 0\n 22 23 1 0\nM END\n","name":"6mea_B_0_B_β-x0628_0_A_α","smiles":"Cc1nc(C)n([C@@H](CCO[P@@](=O)(O)OP(=O)(O)O)CC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5328,"computed_set":"netFPt9","computed_inspirations":[27393],"numerical_scores":{"∆G_unbound":9.477816,"runtime":32.204654,"comRMSD":0.379962,"∆∆G":-18.822343,"N_constrained_atoms":21,"LE":-0.818363,"%Rank":1.051277,"∆G_bound":-9.344528,"N_hits":2,"N_unconstrained_atoms":2,"_id":3862},"text_scores":{"smiles":"Cc1nc(C)n(C(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3863,"sdf_info":"x0805_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 23 25 0 0 0 0 0 0 0 0999 V2000\n -3.0120 15.1390 0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2290 15.5820 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0540 14.6850 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2530 14.1010 -1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0060 14.7700 -2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1420 14.2830 -3.4150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4010 13.6100 -2.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0050 14.3880 -4.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3460 13.7030 -3.8000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 13.5950 -4.0250 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1000 12.1470 -3.9790 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6360 13.8840 -2.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8530 14.9870 -2.1070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4010 11.6540 -2.7030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7110 12.7150 -1.9080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3610 11.3780 -5.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4020 10.4870 -2.3080 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0350 11.7400 -6.3910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1490 10.2390 -4.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4860 10.9850 -7.4780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6060 9.4810 -5.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2720 9.8570 -7.2610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8330 8.9220 -8.5890 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 2 0\n 4 7 1 0\n 6 8 1 0\n 6 9 1 0\n 7 9 2 0\n 10 8 1 1\n 10 11 1 0\n 10 12 1 0\n 12 13 2 0\n 11 14 1 0\n 12 15 1 0\n 14 15 1 0\n 11 16 1 0\n 14 17 2 0\n 16 18 2 0\n 16 19 1 0\n 18 20 1 0\n 19 21 2 0\n 20 22 2 0\n 21 22 1 0\n 22 23 1 0\nM END\n","name":"x0805_0_A_α-x1015_0_A_α","smiles":"COc1cccc(C[C@H]2C(=O)NC(=O)N2c2ccc(Cl)cc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5744,"computed_set":"netFPt9","computed_inspirations":[27416,27454],"numerical_scores":{"∆G_unbound":0.453962,"runtime":35.54023,"comRMSD":0.419,"∆∆G":-7.929242,"N_constrained_atoms":23,"LE":-0.34475,"%Rank":1.072731,"∆G_bound":-7.475279,"N_hits":2,"N_unconstrained_atoms":0,"_id":3863},"text_scores":{"smiles":"COc1cccc(CC2C(=O)NC(=O)N2c2ccc(Cl)cc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3864,"sdf_info":"5cb5_P_0_P_γ-x0290_0_A_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -0.6080 12.4770 -3.2850 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1620 13.6940 -3.7760 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2080 14.8710 -2.7550 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2770 14.2540 -4.9100 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0380 13.6810 -4.8340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1730 15.7870 -3.1810 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2540 15.7540 -4.6070 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3290 14.7390 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8620 16.5810 -5.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2440 14.6400 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6140 14.7260 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5030 14.5480 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7940 14.6280 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0470 14.6170 1.3540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7400 14.5420 1.5970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3090 14.4350 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4750 14.5190 -0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5120 14.1230 1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7340 13.8170 1.0030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5480 14.9980 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 3 8 1 1\n 7 9 1 6\n 8 10 2 0\n 8 11 1 0\n 10 12 1 0\n 11 13 2 0\n 13 14 1 0\n 12 15 2 0\n 13 15 1 0\n 14 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 19 20 1 0\nM END\n","name":"5cb5_P_0_P_γ-x0290_0_A_α","smiles":"CNCC(=O)Nc1cc([C@H]2O[C@@H](C)[C@@H](O)[C@H]2O)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5525,"computed_set":"netFPt9","computed_inspirations":[27367],"numerical_scores":{"∆G_unbound":1.000854,"runtime":31.976172,"comRMSD":0.383612,"∆∆G":-7.52344,"N_constrained_atoms":20,"LE":-0.376172,"%Rank":1.094186,"∆G_bound":-6.522586,"N_hits":2,"N_unconstrained_atoms":0,"_id":3864},"text_scores":{"smiles":"CNCC(=O)Nc1cc(C2OC(C)C(O)C2O)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3865,"sdf_info":"x0852_0_B_α-x0290_0_A_α\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -9.7330 17.9030 7.1740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4770 17.3490 6.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2010 16.5920 5.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2830 15.5320 5.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8680 16.9170 3.8010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5750 15.1330 6.1430 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0420 14.8010 3.8910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6110 16.1700 2.6440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1300 16.3010 1.3820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7060 15.1240 2.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9990 15.1470 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5420 14.8880 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8310 13.8200 0.7970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6390 14.2540 1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3580 14.4290 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4170 14.3580 -0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1350 14.6510 1.3270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8500 14.6280 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8420 14.5730 1.7130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5900 14.6540 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5710 14.5410 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2710 14.6210 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9910 14.6430 -2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2360 14.5640 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 2 0\n 8 9 1 0\n 7 10 2 0\n 8 10 1 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 19 21 1 0\n 20 22 2 0\n 22 23 1 0\n 21 24 2 0\n 22 24 1 0\nM END\n","name":"x0852_0_B_α-x0290_0_A_α","smiles":"Cc1ccnc(NC(=O)CNCCOc2ccc(O)c(C#N)c2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5398,"computed_set":"netFPt9","computed_inspirations":[27422,27367],"numerical_scores":{"∆G_unbound":0.747222,"runtime":36.961504,"comRMSD":0.338516,"∆∆G":-9.486127,"N_constrained_atoms":23,"LE":-0.395255,"%Rank":1.11564,"∆G_bound":-8.738905,"N_hits":2,"N_unconstrained_atoms":1,"_id":3865},"text_scores":{"smiles":"Cc1ccnc(NC(=O)CNCCOc2ccc(O)c(C#N)c2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3866,"sdf_info":"5l9k_B_0_B_γ-EU0844_0_A_α\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n -2.1210 12.2920 -3.8190 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1380 13.7010 -4.0210 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9880 14.5120 -2.7170 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9450 14.1510 -4.8520 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2310 13.4430 -4.4820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3040 15.0390 -2.4230 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9880 15.5230 -3.0380 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9570 15.6140 -4.4670 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2080 16.4470 -4.9750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9130 15.0090 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3130 14.8600 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3030 15.1180 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1130 14.8370 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0820 15.0980 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4590 14.7040 -0.1860 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4800 14.9680 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2910 14.9820 2.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2310 14.7270 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7100 14.5970 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6800 14.8740 2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4870 14.9450 3.4530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5650 15.5360 3.4240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9690 14.3640 4.5820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3740 14.8400 5.8830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 6\n 3 7 1 0\n 4 8 1 0\n 7 8 1 0\n 8 9 1 1\n 6 10 1 0\n 10 11 2 0\n 10 12 1 0\n 11 13 1 0\n 12 14 2 0\n 13 15 2 0\n 13 16 1 0\n 14 16 1 0\n 16 17 2 0\n 15 18 1 0\n 18 19 1 0\n 17 20 1 0\n 18 20 2 0\n 20 21 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\nM END\n","name":"5l9k_B_0_B_γ-EU0844_0_A_α","smiles":"CNC(=O)c1cc2ccc(O[C@@H]3O[C@@H](C)[C@@H](O)[C@H]3O)cc2nc1C","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5884,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.259962,"runtime":46.644375,"comRMSD":0.393656,"∆∆G":-6.115543,"N_constrained_atoms":24,"LE":-0.254814,"%Rank":1.137095,"∆G_bound":-5.855581,"N_hits":2,"N_unconstrained_atoms":0,"_id":3866},"text_scores":{"smiles":"CNC(=O)c1cc2ccc(OC3OC(C)C(O)C3O)cc2nc1C","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3867,"sdf_info":"x0724_0_A_α-x0628_0_A_α\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n -8.4730 13.7490 4.3690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5190 13.9620 5.8140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3640 15.0130 3.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7360 14.8200 2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4040 14.9170 1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3370 14.5050 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4550 14.4170 0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2540 14.6780 0.6480 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0370 14.6920 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8240 14.7810 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0190 14.6240 -1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6180 14.8000 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8020 14.6440 -2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7970 14.5740 -3.7070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6040 14.7320 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5070 13.1820 -4.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2140 12.4670 -3.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5080 11.6900 -4.9480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9050 10.5560 -5.5030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3090 12.0540 -5.5250 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5320 13.2040 -5.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9150 10.2670 -6.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0760 11.1590 -6.4550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9350 9.0690 -7.2630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6580 12.9050 -4.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0960 12.2740 -3.0510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6610 11.1370 -2.9460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1110 13.0980 -1.9950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 2 0\n 5 8 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 13 14 1 0\n 12 15 2 0\n 13 15 1 0\n 14 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 19 22 1 0\n 20 23 1 0\n 22 23 2 0\n 22 24 1 0\n 21 25 1 0\n 25 26 1 0\n 26 27 2 0\n 26 28 1 0\nM END\n","name":"x0724_0_A_α-x0628_0_A_α","smiles":"CNCc1cnn(-c2cccc(CCCc3nc(C)nn3CCC(=O)O)c2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5351,"computed_set":"netFPt9","computed_inspirations":[27393,27404],"numerical_scores":{"∆G_unbound":0.807678,"runtime":45.966042,"comRMSD":0.187568,"∆∆G":-4.695655,"N_constrained_atoms":26,"LE":-0.167702,"%Rank":1.15855,"∆G_bound":-3.887977,"N_hits":2,"N_unconstrained_atoms":2,"_id":3867},"text_scores":{"smiles":"CNCc1cnn(-c2cccc(CCCc3nc(C)nn3CCC(=O)O)c2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3868,"sdf_info":"x0371_0_A_β-x0438_0_A_α\n RDKit 3D\n\n 14 15 0 0 0 0 0 0 0 0999 V2000\n -8.4770 14.0140 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2580 15.3430 2.5690 S 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1740 15.6740 3.9480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2410 14.3800 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4870 14.7960 3.1220 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3500 16.5010 1.7060 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9790 14.3730 1.4720 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1720 14.7280 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0760 14.7090 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8360 14.9290 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6920 14.8250 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1920 15.2930 -1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0680 15.1760 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7990 15.4110 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 1 4 1 0\n 2 5 2 0\n 2 6 2 0\n 4 7 1 0\n 4 8 2 0\n 7 9 1 0\n 8 10 1 0\n 9 10 2 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\nM END\n","name":"x0371_0_A_β-x0438_0_A_α","smiles":"CS(=O)(=O)Cc1nc2ccccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":3854,"computed_set":"netFPt9","computed_inspirations":[27371,27377],"numerical_scores":{"∆G_unbound":0.291509,"runtime":27.073062,"comRMSD":0.23054,"∆∆G":-4.588505,"N_constrained_atoms":14,"LE":-0.32775,"%Rank":1.180004,"∆G_bound":-4.296996,"N_hits":2,"N_unconstrained_atoms":0,"_id":3868},"text_scores":{"smiles":"CS(=O)(=O)Cc1nc2ccccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3869,"sdf_info":"x1015_0_A_α-x0128_0_A_α\n RDKit 3D\n\n 34 37 0 0 0 0 0 0 0 0999 V2000\n -1.1400 14.3300 -4.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1000 13.6510 -3.9200 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0330 12.1870 -3.9450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0970 13.8410 -2.4140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2650 14.9180 -1.8260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2660 11.6590 -2.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5130 12.7010 -1.8300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4110 11.4250 -5.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2660 10.4870 -2.2890 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2870 14.9610 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1210 11.6320 -6.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3920 10.4340 -4.9070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6800 14.5220 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3140 10.8740 -7.4310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8290 9.6740 -5.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6500 15.7020 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2890 9.8950 -7.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8260 8.9580 -8.5890 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1150 15.3490 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8280 15.2680 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7900 15.1030 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1860 14.9450 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1510 14.7780 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7070 14.5560 2.4760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8490 14.6990 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8010 15.1730 3.0640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8330 15.4720 2.4740 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5750 15.4210 4.4200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4260 16.1650 5.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1440 17.2960 4.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5700 15.7490 6.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9610 18.0030 5.7130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4040 16.4620 7.4680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0700 17.5730 6.9790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 3 8 1 0\n 6 9 2 0\n 5 10 1 0\n 8 11 2 0\n 8 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 2 0\n 13 16 1 0\n 14 17 2 0\n 15 17 1 0\n 17 18 1 0\n 16 19 1 0\n 19 20 2 0\n 19 21 1 0\n 20 22 1 0\n 21 23 2 0\n 23 24 1 0\n 22 25 2 0\n 23 25 1 0\n 24 26 1 0\n 26 27 2 0\n 26 28 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 30 32 1 0\n 31 33 2 0\n 32 34 2 0\n 33 34 1 0\nM END\n","name":"x1015_0_A_α-x0128_0_A_α","smiles":"C[C@H]1C(=NCCCc2cccc(NC(=O)Nc3cccnc3)c2)NC(=O)N1c1ccc(Cl)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5331,"computed_set":"netFPt9","computed_inspirations":[27454,27355],"numerical_scores":{"∆G_unbound":0.715709,"runtime":115.171433,"comRMSD":0.287711,"∆∆G":-11.443863,"N_constrained_atoms":31,"LE":-0.336584,"%Rank":1.201459,"∆G_bound":-10.728154,"N_hits":2,"N_unconstrained_atoms":3,"_id":3869},"text_scores":{"smiles":"CC1C(=NCCCc2cccc(NC(=O)Nc3cccnc3)c2)NC(=O)N1c1ccc(Cl)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3870,"sdf_info":"x1015_0_A_α-x0626_0_A_α\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n -1.2520 14.3780 -4.2490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0130 13.5270 -4.1410 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2510 12.0950 -4.0520 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6280 13.7150 -2.7820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8950 14.8080 -2.2390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2210 11.5500 -2.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8660 12.5230 -2.1950 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6120 11.3240 -5.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1190 10.4070 -2.4020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4400 14.5420 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0210 11.5470 -6.4170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5660 10.3130 -5.0510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3600 13.8610 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3800 10.7770 -7.5230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9310 9.5380 -6.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2970 14.7140 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3360 9.7740 -7.3820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7820 8.8220 -8.7380 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7100 14.7810 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6660 14.7720 1.5440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1560 14.8480 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8360 14.8470 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8550 14.9240 -0.7590 S 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0740 14.8700 1.4880 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1930 14.6830 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2890 14.7760 -0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3840 14.3360 1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7000 14.6690 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 3 8 1 0\n 6 9 2 0\n 5 10 1 0\n 8 11 2 0\n 8 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 2 0\n 13 16 1 0\n 14 17 2 0\n 15 17 1 0\n 17 18 1 0\n 16 19 1 0\n 19 20 1 0\n 19 21 2 0\n 20 22 2 0\n 21 23 1 0\n 22 23 1 0\n 22 24 1 0\n 24 25 1 0\n 25 26 2 0\n 25 27 1 0\n 27 28 1 0\nM END\n","name":"x1015_0_A_α-x0626_0_A_α","smiles":"CCC(=O)Nc1nc(CCCN=C2NC(=O)N(c3ccc(Cl)cc3)[C@H]2C)cs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5327,"computed_set":"netFPt9","computed_inspirations":[27454,27392],"numerical_scores":{"∆G_unbound":2.271548,"runtime":58.899785,"comRMSD":0.286639,"∆∆G":-9.825278,"N_constrained_atoms":26,"LE":-0.350903,"%Rank":1.222914,"∆G_bound":-7.55373,"N_hits":2,"N_unconstrained_atoms":2,"_id":3870},"text_scores":{"smiles":"CCC(=O)Nc1nc(CCCN=C2NC(=O)N(c3ccc(Cl)cc3)C2C)cs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3871,"sdf_info":"x0950_0_A_α-x0290_0_A_α\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n 2.7520 12.9930 -4.4480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2650 12.7100 -4.5000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9590 11.9020 -5.6240 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8230 12.1210 -3.1550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4110 10.9830 -2.9760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9670 13.0650 -2.1860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4910 14.3810 -2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0210 14.4980 -2.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3140 14.5210 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2560 14.3920 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6140 14.6690 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5310 14.4070 1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7960 14.6770 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0880 14.8260 1.5280 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7670 14.5440 1.8750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2770 14.4510 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3450 14.4170 -0.2610 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5050 14.0760 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6350 13.7870 0.8990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5520 14.9110 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 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 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 13 14 1 0\n 12 15 2 0\n 13 15 1 0\n 14 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 19 20 1 0\nM END\n","name":"x0950_0_A_α-x0290_0_A_α","smiles":"CNCC(=O)Nc1cc(CCOC(=O)[C@@H](C)O)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5392,"computed_set":"netFPt9","computed_inspirations":[30187,27367],"numerical_scores":{"∆G_unbound":1.072061,"runtime":33.754259,"comRMSD":0.274216,"∆∆G":-8.668983,"N_constrained_atoms":19,"LE":-0.433449,"%Rank":1.244368,"∆G_bound":-7.596922,"N_hits":2,"N_unconstrained_atoms":1,"_id":3871},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CCOC(=O)[C@@H](C)O)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3872,"sdf_info":"x0727_0_A_α-6woj_A_0_A_β\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 0.1000 11.4960 -5.5900 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7460 12.4870 -4.7300 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0240 13.8410 -4.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6730 11.1290 -6.7730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6440 11.7070 -7.1920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6890 11.9550 -3.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0680 9.9490 -7.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1230 10.9120 -2.9770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3200 12.7320 -2.3830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9660 15.0510 -4.9510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2040 10.3310 -8.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3080 8.7630 -6.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3160 16.3880 -4.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1330 9.1350 -8.1210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8070 8.5810 -6.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8730 16.6110 -5.3530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3100 18.1210 -5.6790 P 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0090 18.7520 -6.2960 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8140 18.9410 -4.5490 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3490 17.9810 -6.8880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0080 19.6970 -7.5720 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4880 20.1910 -7.8020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0580 20.7720 -7.5860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1750 18.6100 -8.7280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 4 7 1 0\n 6 8 2 0\n 6 9 1 0\n 3 10 1 0\n 7 11 1 0\n 7 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 1 0\n 14 15 1 0\n 13 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 19 2 0\n 17 20 1 6\n 18 21 1 0\n 21 22 1 0\n 21 23 2 0\n 21 24 1 0\nM END\n","name":"x0727_0_A_α-6woj_A_0_A_β","smiles":"O=C(N[C@@H](CCCO[P@](=O)(O)OP(=O)(O)O)C(=O)O)C1CCCC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5342,"computed_set":"netFPt9","computed_inspirations":[27405],"numerical_scores":{"∆G_unbound":2.461529,"runtime":58.140932,"comRMSD":0.301652,"∆∆G":-13.644669,"N_constrained_atoms":22,"LE":-0.568528,"%Rank":1.265823,"∆G_bound":-11.18314,"N_hits":2,"N_unconstrained_atoms":2,"_id":3872},"text_scores":{"smiles":"O=C(N[C@@H](CCCOP(=O)(O)OP(=O)(O)O)C(=O)O)C1CCCC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3873,"sdf_info":"x0685_0_A_α-x0852_0_B_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -5.9800 14.9170 2.5740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1890 14.2220 3.0600 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.6620 13.0230 2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4370 14.9390 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0520 15.1030 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1890 14.8220 0.1920 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2590 15.2140 3.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4310 15.1480 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5670 14.8760 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4280 15.7190 4.7130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1030 15.6660 2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6200 15.2880 5.7360 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2040 15.0360 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0840 16.5970 2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4240 16.6660 4.9680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6210 15.0820 -2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6100 17.2030 6.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.1870 17.1680 1.2300 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -10.2540 17.1060 3.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1430 15.1300 -3.5170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7450 17.6870 7.3280 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 6\n 1 4 1 0\n 4 5 2 0\n 4 6 1 0\n 2 7 1 0\n 5 8 1 0\n 6 9 2 0\n 7 10 2 0\n 7 11 1 0\n 10 12 1 0\n 8 13 2 0\n 9 13 1 0\n 11 14 2 0\n 10 15 1 0\n 13 16 1 0\n 15 17 1 0\n 14 18 1 0\n 14 19 1 0\n 15 19 2 0\n 16 20 3 0\n 17 21 3 0\nM END\n","name":"x0685_0_A_α-x0852_0_B_α","smiles":"C[C@@H](Nc1ccc(C#N)cn1)c1cc(Br)cc(C#N)c1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5514,"computed_set":"netFPt9","computed_inspirations":[30185,27422],"numerical_scores":{"∆G_unbound":0.505875,"runtime":29.08229,"comRMSD":0.434432,"∆∆G":-8.639433,"N_constrained_atoms":21,"LE":-0.411402,"%Rank":1.287277,"∆G_bound":-8.133558,"N_hits":2,"N_unconstrained_atoms":0,"_id":3873},"text_scores":{"smiles":"CC(Nc1ccc(C#N)cn1)c1cc(Br)cc(C#N)c1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3874,"sdf_info":"x0722_0_A_α-x0727_0_A_α\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n -4.4560 15.7730 2.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4630 15.2830 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3000 14.9330 1.8380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5270 15.1290 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6930 15.4360 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2590 14.6490 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5760 14.5600 0.8080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2290 14.1430 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6670 14.2900 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9590 14.6800 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0910 15.1380 -0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7800 13.4270 -0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6830 13.1380 -1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7580 13.6260 -1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5190 12.6320 -2.4490 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8030 11.8180 -3.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8560 12.2830 -4.7430 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1930 10.8230 -2.8840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0770 11.4400 -5.6510 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4130 13.7350 -4.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6820 11.0980 -6.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6330 11.7150 -7.2300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1050 9.8910 -7.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1680 10.2100 -8.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2470 8.7400 -6.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2930 9.4560 -7.6470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6290 8.2540 -6.9920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 2 0\n 3 7 1 0\n 6 7 1 0\n 7 8 1 0\n 6 9 1 0\n 5 10 1 0\n 10 11 2 0\n 10 12 1 0\n 9 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 2 0\n 17 19 1 0\n 17 20 1 1\n 19 21 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 23 25 1 0\n 24 26 1 0\n 25 27 1 0\n 26 27 1 0\nM END\n","name":"x0722_0_A_α-x0727_0_A_α","smiles":"Cc1nn(C)c(CCCOC(=O)[C@H](C)NC(=O)C2CCCC2)c1CC(N)=O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5357,"computed_set":"netFPt9","computed_inspirations":[27403,27405],"numerical_scores":{"∆G_unbound":0.981033,"runtime":53.480026,"comRMSD":0.261289,"∆∆G":-8.948544,"N_constrained_atoms":25,"LE":-0.331428,"%Rank":1.308732,"∆G_bound":-7.967511,"N_hits":2,"N_unconstrained_atoms":2,"_id":3874},"text_scores":{"smiles":"Cc1nn(C)c(CCCOC(=O)[C@H](C)NC(=O)C2CCCC2)c1CC(N)=O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3875,"sdf_info":"EU0960_0_A_α-5DUS_0_A_γ\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n -2.1770 10.1770 -4.8850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0280 10.4710 -5.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7720 9.6240 -6.8970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1250 11.4820 -5.7200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8960 9.0240 -7.6410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0860 12.5130 -4.7080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7860 11.2890 -6.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1770 10.3280 -7.7070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8330 11.8760 -6.9710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8440 12.1380 -3.3010 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8640 9.6490 -8.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3230 14.0080 -4.9710 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7460 10.7150 -3.0640 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5540 13.0610 -2.2360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4760 12.6170 -3.8660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2890 10.3330 -9.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1420 8.2770 -8.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6190 15.0580 -4.3300 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6270 14.3960 -4.3030 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6480 13.4250 -4.4300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5910 16.4290 -5.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9730 9.6670 -10.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8270 7.6110 -9.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1710 14.6450 -2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1230 15.2640 -2.9780 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2440 8.3080 -10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 3 8 1 0\n 7 8 1 0\n 7 9 2 0\n 10 6 1 0\n 8 11 1 0\n 12 6 1 1\n 10 13 2 0\n 10 14 2 0\n 10 15 1 0\n 11 16 2 0\n 11 17 1 0\n 12 18 1 0\n 12 19 1 0\n 19 20 1 1\n 18 21 1 6\n 16 22 1 0\n 17 23 2 0\n 19 24 1 0\n 18 25 1 0\n 24 25 1 0\n 22 26 2 0\n 23 26 1 0\nM END\n","name":"EU0960_0_A_α-5DUS_0_A_γ","smiles":"Cc1c(N([C@H]2[C@@H](O)CO[C@@H]2C)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5885,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":2.185958,"runtime":38.173008,"comRMSD":0.44895,"∆∆G":-7.10794,"N_constrained_atoms":26,"LE":-0.273382,"%Rank":1.330187,"∆G_bound":-4.921982,"N_hits":2,"N_unconstrained_atoms":0,"_id":3875},"text_scores":{"smiles":"Cc1c(N(C2C(O)COC2C)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3876,"sdf_info":"x0727_0_A_α-x0159_0_B_β\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n 0.1140 11.4360 -5.6570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8250 12.3180 -4.7290 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4400 13.7660 -4.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7660 11.0760 -6.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6760 11.7870 -7.1560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6670 11.9150 -3.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3690 9.7890 -7.5210 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0500 10.9270 -2.8780 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2730 12.7520 -2.3730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6780 10.0060 -8.6270 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2180 8.7060 -6.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1040 9.6930 -10.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8880 9.1300 -8.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7170 8.8070 -6.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2640 9.1560 -10.0150 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0680 9.3790 -11.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9160 10.5340 -11.8050 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0360 8.6330 -11.5960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8290 10.5510 -12.8240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5220 9.3540 -12.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0940 11.4900 -13.8230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5520 9.0650 -13.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1220 11.1850 -14.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8420 9.9940 -14.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 7 4 1 1\n 6 8 2 0\n 6 9 1 0\n 7 10 1 0\n 7 11 1 0\n 10 12 1 6\n 10 13 1 0\n 11 14 1 0\n 13 14 1 0\n 12 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 2 0\n 17 19 1 0\n 18 20 1 0\n 19 20 2 0\n 19 21 1 0\n 20 22 1 0\n 21 23 2 0\n 22 24 2 0\n 23 24 1 0\nM END\n","name":"x0727_0_A_α-x0159_0_B_β","smiles":"C[C@H](NC(=O)[C@H]1CCC[C@@H]1CNc1nc2ccccc2[nH]1)C(=O)O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5428,"computed_set":"netFPt9","computed_inspirations":[27405,27359],"numerical_scores":{"∆G_unbound":3.121605,"runtime":38.926248,"comRMSD":0.302049,"∆∆G":-6.841552,"N_constrained_atoms":23,"LE":-0.285065,"%Rank":1.351641,"∆G_bound":-3.719947,"N_hits":2,"N_unconstrained_atoms":1,"_id":3876},"text_scores":{"smiles":"C[C@H](NC(=O)C1CCCC1CNc1nc2ccccc2[nH]1)C(=O)O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3877,"sdf_info":"x1012_0_A_α-x0253_0_A_α\n RDKit 3D\n\n 23 24 0 0 0 0 0 0 0 0999 V2000\n -0.2760 18.3070 -4.7810 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2690 17.4000 -4.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4120 17.8000 -4.8920 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9100 16.0880 -4.7590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8840 15.0120 -4.4470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5360 15.7970 -4.7670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4160 14.0600 -3.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9150 14.9420 -3.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0390 13.6950 -3.6390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6430 12.4540 -2.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3370 11.5330 -2.5110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4210 12.8690 -1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4480 11.8220 -4.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5910 11.6350 -5.3090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1340 11.6280 -6.5630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1610 12.2340 -6.7400 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4700 10.8230 -7.6490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6530 10.0700 -7.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9060 10.7670 -8.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3150 9.2630 -8.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2510 9.9750 -9.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5020 8.4530 -7.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8560 9.2190 -9.5430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 5 7 1 0\n 6 8 1 0\n 7 9 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 12 1 0\n 10 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 2 0\n 17 19 1 0\n 18 20 1 0\n 19 21 2 0\n 20 22 1 0\n 20 23 2 0\n 21 23 1 0\nM END\n","name":"x1012_0_A_α-x0253_0_A_α","smiles":"Cc1cccc(C(=O)NCC(O)(O)C2CCN(C(N)=O)CC2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5582,"computed_set":"netFPt9","computed_inspirations":[27453,27364],"numerical_scores":{"∆G_unbound":1.13945,"runtime":42.678112,"comRMSD":0.427838,"∆∆G":-7.342334,"N_constrained_atoms":23,"LE":-0.319232,"%Rank":1.373096,"∆G_bound":-6.202885,"N_hits":2,"N_unconstrained_atoms":0,"_id":3877},"text_scores":{"smiles":"Cc1cccc(C(=O)NCC(O)(O)C2CCN(C(N)=O)CC2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3878,"sdf_info":"x0091_0_B_α-x0729_0_A_α\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 12.7890 21.0850 13.6100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1860 21.9270 14.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2890 19.7010 13.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7930 21.4770 12.7350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9750 20.9130 11.6600 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5850 22.5320 13.1440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1940 18.7430 14.2360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6890 17.7460 14.9870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6140 18.7120 14.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1800 23.5000 12.2530 C 0 0 2 0 0 0 0 0 0 0 0 0\n 13.7790 17.0600 15.5010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9240 17.6410 15.0580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.6790 23.5630 11.9920 C 0 0 2 0 0 0 0 0 0 0 0 0\n 16.0290 24.5780 12.8850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.1860 17.0260 15.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2530 24.0330 10.6610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.0540 25.3520 10.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.1590 25.6340 9.7680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.0030 27.1560 8.8090 S 0 0 0 0 0 0 0 0 0 0 0 0\n 17.7250 27.1010 8.1440 O 0 0 0 0 0 0 0 0 0 0 0 0\n 19.3160 28.2550 9.6990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 20.1970 27.1620 7.6010 N 0 0 0 0 0 0 0 0 0 0 0 0\n 21.6260 27.3950 7.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.7760 27.0920 6.1640 C 0 0 2 0 0 0 0 0 0 0 0 0\n 19.9540 25.6500 5.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.2370 28.4740 7.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.4750 28.1260 5.2660 C 0 0 2 0 0 0 0 0 0 0 0 0\n 20.2030 27.8720 3.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.9690 28.2300 5.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.9640 27.6640 2.7230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 1 4 1 0\n 4 5 2 0\n 4 6 1 0\n 3 7 1 0\n 7 8 2 0\n 7 9 1 0\n 10 6 1 1\n 8 11 1 0\n 9 12 2 0\n 11 12 1 0\n 10 13 1 0\n 10 14 1 0\n 13 14 1 0\n 12 15 1 0\n 13 16 1 6\n 16 17 1 0\n 17 18 1 0\n 19 18 1 0\n 19 20 2 0\n 19 21 2 0\n 19 22 1 0\n 22 23 1 0\n 22 24 1 0\n 24 25 1 6\n 23 26 1 0\n 24 27 1 0\n 27 28 1 6\n 26 29 1 0\n 27 29 1 0\n 28 30 3 0\nM END\n","name":"x0091_0_B_α-x0729_0_A_α","smiles":"Cc1cc(CN(C)C(=O)N[C@H]2C[C@@H]2CCCS(=O)(=O)N2CCC[C@@H](C#N)[C@H]2C)no1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5373,"computed_set":"netFPt9","computed_inspirations":[27353,27407],"numerical_scores":{"∆G_unbound":0.519147,"runtime":58.985817,"comRMSD":0.291872,"∆∆G":-7.691354,"N_constrained_atoms":28,"LE":-0.256378,"%Rank":1.394551,"∆G_bound":-7.172207,"N_hits":2,"N_unconstrained_atoms":2,"_id":3878},"text_scores":{"smiles":"Cc1cc(CN(C)C(=O)NC2CC2CCCS(=O)(=O)N2CCCC(C#N)C2C)no1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3879,"sdf_info":"6fx_7_0A_β-1VHU_0_A_α\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.5850 20.9460 -8.5520 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4450 19.9870 -7.9610 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9290 19.7550 -6.4790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9250 22.0410 -7.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1460 18.7470 -8.7460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7680 21.0100 -7.8120 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3570 22.3430 -7.7770 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5730 18.4060 -5.9840 P 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7320 22.7570 -9.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7100 23.4540 -6.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4550 17.3140 -6.2320 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1120 18.3720 -4.6270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6400 17.9990 -7.0860 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2200 23.0650 -9.2310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1810 23.8430 -7.0170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5310 24.1620 -8.3750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 2 5 2 0\n 2 6 1 0\n 4 7 1 0\n 3 8 1 0\n 7 9 1 0\n 7 10 1 0\n 8 11 1 0\n 8 12 2 0\n 8 13 1 0\n 9 14 1 0\n 10 15 1 0\n 14 16 1 0\n 15 16 1 0\nM END\n","name":"6fx_7_0A_β-1VHU_0_A_α","smiles":"O=P(O)(O)OP(=O)(O)OCN1CCOCC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5886,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.373715,"runtime":28.000675,"comRMSD":0.498366,"∆∆G":-11.651808,"N_constrained_atoms":16,"LE":-0.728238,"%Rank":1.416005,"∆G_bound":-11.278094,"N_hits":2,"N_unconstrained_atoms":0,"_id":3879},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OCN1CCOCC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3880,"sdf_info":"x0895_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n -1.5060 14.5630 1.8200 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5420 14.6910 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9490 14.8570 1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6610 14.7090 -0.1790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6630 15.2720 0.5660 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9070 15.1040 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3810 15.3080 -1.7160 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6430 15.1540 -2.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2960 14.4800 -2.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4300 14.3770 -4.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0680 13.6610 -3.9130 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0850 12.2050 -3.9300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5590 13.9110 -2.5480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7470 14.9950 -2.0180 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3440 11.6930 -2.6990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8910 12.7200 -1.9980 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4900 11.4220 -5.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2760 10.5390 -2.2720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0730 11.6270 -6.3100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4600 10.4200 -4.9050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3220 10.8520 -7.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8570 9.6440 -5.9970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2860 9.8620 -7.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7750 8.9040 -8.5830 Cl 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 5 6 1 0\n 6 7 2 3\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 11 10 1 1\n 11 12 1 0\n 11 13 1 0\n 13 14 2 0\n 12 15 1 0\n 13 16 1 0\n 15 16 1 0\n 12 17 1 0\n 15 18 2 0\n 17 19 2 0\n 17 20 1 0\n 19 21 1 0\n 20 22 2 0\n 21 23 2 0\n 22 23 1 0\n 23 24 1 0\nM END\n","name":"x0895_0_A_α-x1015_0_A_α","smiles":"O=C1CNC(=NCCC[C@H]2C(=O)NC(=O)N2c2ccc(Cl)cc2)N1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5347,"computed_set":"netFPt9","computed_inspirations":[27425,27454],"numerical_scores":{"∆G_unbound":2.540362,"runtime":31.666569,"comRMSD":0.205769,"∆∆G":-8.624326,"N_constrained_atoms":22,"LE":-0.359347,"%Rank":1.43746,"∆G_bound":-6.083964,"N_hits":2,"N_unconstrained_atoms":2,"_id":3880},"text_scores":{"smiles":"O=C1CNC(=NCCCC2C(=O)NC(=O)N2c2ccc(Cl)cc2)N1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3881,"sdf_info":"x0722_0_A_α-x1012_0_A_α\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -4.3200 15.9230 2.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4030 15.2710 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2200 14.9170 1.6270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5790 14.9490 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8020 15.2370 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3810 14.3230 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6040 14.3620 0.6030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2670 13.9110 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9680 13.7140 -1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0910 14.6040 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2010 15.1140 -0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9790 13.3890 0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0340 14.4470 -2.8700 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7180 15.1010 -4.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0890 13.6270 -3.5020 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5760 12.5560 -2.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1670 14.6070 -3.9660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8070 16.0170 -4.7500 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2450 17.3100 -4.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0920 11.3240 -2.8070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3410 12.7400 -1.6540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6030 15.6060 -4.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3230 18.2830 -4.7110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4190 17.6280 -4.8820 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 2 0\n 3 7 1 0\n 6 7 1 0\n 7 8 1 0\n 6 9 1 0\n 5 10 1 0\n 10 11 2 0\n 10 12 1 0\n 13 9 1 6\n 13 14 1 0\n 13 15 1 0\n 15 16 1 1\n 15 17 1 0\n 14 18 1 0\n 18 19 1 0\n 16 20 1 0\n 16 21 2 0\n 17 22 1 0\n 18 22 1 0\n 19 23 1 0\n 19 24 2 0\nM END\n","name":"x0722_0_A_α-x1012_0_A_α","smiles":"Cc1nn(C)c(C[C@@H]2CN(C(N)=O)CC[C@H]2C(=O)O)c1CC(N)=O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5568,"computed_set":"netFPt9","computed_inspirations":[27403,27453],"numerical_scores":{"∆G_unbound":1.797557,"runtime":36.289249,"comRMSD":0.481306,"∆∆G":-9.37648,"N_constrained_atoms":24,"LE":-0.390687,"%Rank":1.458914,"∆G_bound":-7.578924,"N_hits":2,"N_unconstrained_atoms":0,"_id":3881},"text_scores":{"smiles":"Cc1nn(C)c(CC2CN(C(N)=O)CCC2C(=O)O)c1CC(N)=O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3882,"sdf_info":"x0722_0_A_α-x0253_0_A_α\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -4.5700 15.7220 2.2740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5330 15.2440 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4100 14.8740 1.9620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5210 15.1250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6430 15.4530 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2380 14.6610 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6300 14.5310 0.9740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3010 14.0960 1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5060 14.3380 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9240 14.7090 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0460 15.1700 -0.8030 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7760 13.4610 -0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0880 14.8780 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9830 13.8180 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2790 13.5670 -2.5620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9440 12.5360 -3.2010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2810 11.4400 -2.7680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3220 12.5710 -4.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4580 11.7920 -5.4740 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0760 11.5550 -6.6460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1490 12.0600 -6.8220 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4360 10.6610 -7.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5400 9.7480 -7.2320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8120 10.7300 -8.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1440 8.9030 -8.1640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2150 9.8920 -9.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1910 7.9290 -7.7170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7600 8.9810 -9.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 2 0\n 3 7 1 0\n 6 7 1 0\n 7 8 1 0\n 6 9 1 0\n 5 10 1 0\n 10 11 2 0\n 10 12 1 0\n 9 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 2 3\n 16 17 1 0\n 16 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 2 0\n 22 24 1 0\n 23 25 1 0\n 24 26 2 0\n 25 27 1 0\n 25 28 2 0\n 26 28 1 0\nM END\n","name":"x0722_0_A_α-x0253_0_A_α","smiles":"Cc1cccc(C(=O)NCC(O)=NCCCc2c(CC(N)=O)c(C)nn2C)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5367,"computed_set":"netFPt9","computed_inspirations":[27403,27364],"numerical_scores":{"∆G_unbound":1.530176,"runtime":44.946248,"comRMSD":0.283368,"∆∆G":-8.923664,"N_constrained_atoms":26,"LE":-0.318702,"%Rank":1.480369,"∆G_bound":-7.393488,"N_hits":2,"N_unconstrained_atoms":2,"_id":3882},"text_scores":{"smiles":"Cc1cccc(C(=O)NCC(O)=NCCCc2c(CC(N)=O)c(C)nn2C)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3883,"sdf_info":"x0628_0_A_α-x0837_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -0.8770 8.9620 -7.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8800 10.1320 -6.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7680 10.4390 -5.5470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0280 11.1200 -6.4960 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2840 11.9950 -5.5520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4370 11.5790 -4.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1440 12.2530 -3.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4390 13.2030 -5.1980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6170 12.9290 -4.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0270 13.3990 -4.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1670 12.3030 -3.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1730 14.9480 -2.8190 I 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6350 11.1770 -3.0100 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3080 12.9260 -1.7780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1930 14.5450 -1.0120 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5630 15.0650 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5970 15.0160 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2440 15.2210 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3140 14.8730 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5590 14.7280 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6210 14.8870 1.3790 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 6 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 1 0\n 7 10 1 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 15 12 1 6\n 15 16 1 0\n 15 17 1 0\n 16 18 2 0\n 17 19 1 0\n 19 20 2 0\n 18 21 1 0\n 19 21 1 0\nM END\n","name":"x0628_0_A_α-x0837_0_A_α","smiles":"Cc1nc(CCI[C@H]2C=CNC(=O)C2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5407,"computed_set":"netFPt9","computed_inspirations":[27393,27419],"numerical_scores":{"∆G_unbound":1.867848,"runtime":31.009709,"comRMSD":0.205544,"∆∆G":-4.68784,"N_constrained_atoms":20,"LE":-0.22323,"%Rank":1.501824,"∆G_bound":-2.819992,"N_hits":2,"N_unconstrained_atoms":1,"_id":3883},"text_scores":{"smiles":"Cc1nc(CCIC2C=CNC(=O)C2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3884,"sdf_info":"x0729_1_B_α-x0933_4_B_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n 20.5890 24.9400 5.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.0470 26.3430 6.2130 C 0 0 1 0 0 0 0 0 0 0 0 0\n 20.2660 26.6940 7.6600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 20.5270 27.4750 5.2990 C 0 0 2 0 0 0 0 0 0 0 0 0\n 20.2220 27.2140 3.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.9580 27.4460 8.4790 S 0 0 0 0 0 0 0 0 0 0 0 0\n 21.6560 27.1240 7.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.0100 27.7390 5.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.5470 28.2670 9.5150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 19.9710 27.0460 2.7680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 18.0170 26.4050 8.8260 O 0 0 0 0 0 0 0 0 0 0 0 0\n 18.2260 28.5280 7.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.2350 28.1310 6.9910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8130 29.0440 7.5420 C 0 0 1 0 0 0 0 0 0 0 0 0\n 16.8040 29.8140 8.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2240 29.9270 6.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5560 31.0740 8.8030 N 0 0 0 0 0 0 0 0 0 0 0 0\n 16.3940 31.3430 6.7350 N 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5680 31.6270 7.4820 C 0 0 1 0 0 0 0 0 0 0 0 0\n 17.5880 33.0360 7.6870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 6\n 3 6 1 0\n 3 7 1 0\n 4 8 1 0\n 6 9 2 0\n 5 10 3 0\n 6 11 2 0\n 6 12 1 0\n 7 13 1 0\n 8 13 1 0\n 14 12 1 6\n 14 15 1 0\n 14 16 1 0\n 15 17 1 0\n 16 18 1 0\n 17 19 1 0\n 18 19 1 0\n 19 20 1 1\nM END\n","name":"x0729_1_B_α-x0933_4_B_α","smiles":"C[C@@H]1[C@H](C#N)CCCN1S(=O)(=O)C[C@H]1CN[C@H](N)NC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5572,"computed_set":"netFPt9","computed_inspirations":[27407,27440],"numerical_scores":{"∆G_unbound":0.582776,"runtime":32.774907,"comRMSD":0.302422,"∆∆G":-3.314518,"N_constrained_atoms":20,"LE":-0.165726,"%Rank":1.523278,"∆G_bound":-2.731741,"N_hits":2,"N_unconstrained_atoms":0,"_id":3884},"text_scores":{"smiles":"CC1C(C#N)CCCN1S(=O)(=O)CC1CNC(N)NC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3885,"sdf_info":"x0253_0_A_α-x0722_0_A_α\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 0.4430 11.8050 -5.4690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0630 11.5560 -6.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1370 12.0580 -6.8270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3140 12.6030 -4.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9540 12.5270 -3.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4240 10.6550 -7.6260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2670 13.5450 -2.5600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3230 11.4120 -2.7820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5500 9.7380 -7.2370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8080 10.7260 -8.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0100 13.8190 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1430 8.8950 -8.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2240 9.8910 -9.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1900 7.9130 -7.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0830 14.8610 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7490 8.9780 -9.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4920 14.2750 -1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2310 14.6280 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5000 15.1250 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6220 14.4990 0.9550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2970 14.0380 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6220 15.4720 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3800 14.8690 1.9400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4900 15.2660 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5010 15.8000 2.2550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9130 14.7260 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0320 15.2030 -0.8310 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7790 13.4780 -0.1020 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 4 5 1 0\n 2 6 1 0\n 5 7 2 3\n 5 8 1 0\n 6 9 2 0\n 6 10 1 0\n 7 11 1 0\n 9 12 1 0\n 10 13 2 0\n 12 14 1 0\n 11 15 1 0\n 12 16 2 0\n 13 16 1 0\n 15 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 19 22 1 0\n 20 23 1 0\n 19 24 1 0\n 23 24 2 0\n 24 25 1 0\n 22 26 1 0\n 26 27 2 0\n 26 28 1 0\nM END\n","name":"x0253_0_A_α-x0722_0_A_α","smiles":"Cc1cccc(C(=O)NCC(O)=NCCCc2c(CC(N)=O)c(C)nn2C)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5367,"computed_set":"netFPt9","computed_inspirations":[27364,27403],"numerical_scores":{"∆G_unbound":2.588902,"runtime":36.915577,"comRMSD":0.294491,"∆∆G":-9.384944,"N_constrained_atoms":26,"LE":-0.335177,"%Rank":1.544733,"∆G_bound":-6.796041,"N_hits":2,"N_unconstrained_atoms":2,"_id":3885},"text_scores":{"smiles":"Cc1cccc(C(=O)NCC(O)=NCCCc2c(CC(N)=O)c(C)nn2C)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3886,"sdf_info":"x0729_1_B_α-x0091_0_B_α\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 19.8360 24.8910 6.1320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.9070 26.4180 6.2260 C 0 0 1 0 0 0 0 0 0 0 0 0\n 20.0830 26.8770 7.6160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 20.9810 26.8890 5.2170 C 0 0 1 0 0 0 0 0 0 0 0 0\n 20.3690 27.0410 3.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.8280 27.4420 8.6260 S 0 0 2 0 0 0 0 0 0 0 0 0\n 21.4840 27.0490 7.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.6320 28.1940 5.6630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.4990 28.3850 9.4960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 19.8950 27.1440 2.8290 N 0 0 0 0 0 0 0 0 0 0 0 0\n 18.1010 26.1700 9.0980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6780 28.3680 7.6380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.1390 28.1340 7.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.9360 25.8700 10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.0190 24.6460 10.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2870 24.2970 11.9670 C 0 0 2 0 0 0 0 0 0 0 0 0\n 16.6740 22.9900 12.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2980 23.1380 11.9930 C 0 0 1 0 0 0 0 0 0 0 0 0\n 14.2250 22.8360 12.9040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6750 21.5660 12.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7640 21.1170 13.7120 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9950 20.8390 11.8240 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2050 22.0530 14.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2060 19.7560 13.7030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1540 18.7780 14.3370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6810 17.7370 15.0420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5740 18.7650 14.3190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7870 17.0370 15.4890 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9160 17.6540 15.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.1940 17.0290 15.4480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 6\n 3 6 1 0\n 3 7 1 0\n 4 8 1 0\n 6 9 2 0\n 5 10 3 0\n 6 11 2 0\n 6 12 1 6\n 7 13 1 0\n 8 13 1 0\n 11 14 1 0\n 14 15 1 0\n 16 15 1 6\n 16 17 1 0\n 16 18 1 0\n 17 18 1 0\n 18 19 1 1\n 19 20 1 0\n 20 21 1 0\n 20 22 2 0\n 21 23 1 0\n 21 24 1 0\n 24 25 1 0\n 25 26 2 0\n 25 27 1 0\n 26 28 1 0\n 27 29 2 0\n 28 29 1 0\n 29 30 1 0\nM END\n","name":"x0729_1_B_α-x0091_0_B_α","smiles":"Cc1cc(CN(C)C(=O)N[C@@H]2C[C@H]2CCN=[S@@](C)(=O)N2CCC[C@H](C#N)[C@H]2C)no1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5376,"computed_set":"netFPt9","computed_inspirations":[27407,27353],"numerical_scores":{"∆G_unbound":1.584911,"runtime":58.342276,"comRMSD":0.320022,"∆∆G":-8.992458,"N_constrained_atoms":28,"LE":-0.299749,"%Rank":1.566188,"∆G_bound":-7.407547,"N_hits":2,"N_unconstrained_atoms":2,"_id":3886},"text_scores":{"smiles":"Cc1cc(CN(C)C(=O)NC2CC2CCN=S(C)(=O)N2CCCC(C#N)C2C)no1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3887,"sdf_info":"x0253_0_A_α-x1012_0_A_α\n RDKit 3D\n\n 23 24 0 0 0 0 0 0 0 0999 V2000\n 0.7260 11.6920 -5.2510 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1660 11.6070 -6.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1410 12.2510 -6.7990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4820 12.3960 -4.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5980 12.6380 -3.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5020 10.7230 -7.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3710 12.9290 -1.8630 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2020 11.4930 -2.7640 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4800 9.8210 -7.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8570 10.7830 -8.8830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0850 13.8640 -3.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1090 8.9830 -8.0450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2360 9.9540 -9.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5150 14.2540 -3.2600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8140 15.0850 -3.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1630 8.0170 -7.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7430 9.0580 -9.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9520 15.1320 -4.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4930 15.7990 -4.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9290 16.1450 -4.8300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3150 17.4440 -4.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3240 18.3510 -4.7790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4540 17.8240 -4.8980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 4 5 1 0\n 2 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 9 2 0\n 6 10 1 0\n 5 11 1 0\n 9 12 1 0\n 10 13 2 0\n 11 14 1 0\n 11 15 1 0\n 12 16 1 0\n 12 17 2 0\n 13 17 1 0\n 14 18 1 0\n 15 19 1 0\n 18 20 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 21 23 2 0\nM END\n","name":"x0253_0_A_α-x1012_0_A_α","smiles":"Cc1cccc(C(=O)NCC(O)(O)C2CCN(C(N)=O)CC2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5582,"computed_set":"netFPt9","computed_inspirations":[27364,27453],"numerical_scores":{"∆G_unbound":0.270382,"runtime":55.107224,"comRMSD":0.396032,"∆∆G":-5.500847,"N_constrained_atoms":23,"LE":-0.239167,"%Rank":1.587642,"∆G_bound":-5.230465,"N_hits":2,"N_unconstrained_atoms":0,"_id":3887},"text_scores":{"smiles":"Cc1cccc(C(=O)NCC(O)(O)C2CCN(C(N)=O)CC2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3888,"sdf_info":"x0290_0_A_α-x0855_0_A_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n -7.7520 13.8080 0.8130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6180 14.9740 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5300 14.0680 1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2960 14.4360 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3040 14.4760 -0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1160 14.7290 1.3800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8030 14.6420 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7800 14.5610 1.7760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5970 14.6370 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5300 14.4780 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2850 14.5470 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9860 14.5330 -2.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2340 14.4680 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3230 15.2540 -2.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5550 14.3680 -3.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4580 13.0620 -2.4950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8860 12.0900 -3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6240 10.9670 -2.8150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5800 12.4970 -4.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4660 11.6600 -5.1850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3500 10.7140 -6.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7190 11.7770 -4.6900 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5990 10.1820 -6.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4080 10.8620 -5.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1480 8.8220 -7.4360 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 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 2 0\n 7 9 1 0\n 8 10 1 0\n 9 11 2 0\n 11 12 1 0\n 10 13 2 0\n 11 13 1 0\n 12 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 22 1 0\n 21 23 2 0\n 22 24 2 0\n 23 24 1 0\n 23 25 1 0\nM END\n","name":"x0290_0_A_α-x0855_0_A_α","smiles":"CNCC(=O)Nc1cc(CCCOC(=O)Cn2cc(Br)cn2)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5359,"computed_set":"netFPt9","computed_inspirations":[27367,27423],"numerical_scores":{"∆G_unbound":2.057116,"runtime":45.89177,"comRMSD":0.250321,"∆∆G":-9.349612,"N_constrained_atoms":23,"LE":-0.373984,"%Rank":1.609097,"∆G_bound":-7.292496,"N_hits":2,"N_unconstrained_atoms":2,"_id":3888},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CCCOC(=O)Cn2cc(Br)cn2)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3889,"sdf_info":"x0290_0_A_α-x0727_0_A_α\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -7.7690 13.8500 0.8710 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6520 14.9900 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6110 14.1540 1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3800 14.4770 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4700 14.5190 -0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1620 14.7140 1.4340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8970 14.6920 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8430 14.6170 1.7260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7280 14.7380 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5980 14.5900 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4530 14.7090 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3570 14.7570 -2.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3510 14.6350 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0220 15.1250 -3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0090 14.7850 -4.6300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1420 13.8880 -5.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0880 12.3850 -4.8030 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1510 11.6510 -5.6610 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8400 11.9510 -3.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2470 10.9380 -3.0240 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6540 11.1430 -6.8220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3510 12.7720 -2.4340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6540 11.6190 -7.2840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0220 9.9540 -7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3210 10.3020 -8.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3620 8.8260 -6.4990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2170 9.0980 -7.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8580 8.6130 -6.5980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 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 2 0\n 7 9 1 0\n 8 10 1 0\n 9 11 2 0\n 11 12 1 0\n 10 13 2 0\n 11 13 1 0\n 12 14 1 0\n 14 15 1 0\n 15 16 1 0\n 17 16 1 1\n 17 18 1 0\n 17 19 1 0\n 19 20 2 0\n 18 21 1 0\n 19 22 1 0\n 21 23 2 0\n 21 24 1 0\n 24 25 1 0\n 24 26 1 0\n 25 27 1 0\n 26 28 1 0\n 27 28 1 0\nM END\n","name":"x0290_0_A_α-x0727_0_A_α","smiles":"CNCC(=O)Nc1cc(CCCC[C@H](NC(=O)C2CCCC2)C(=O)O)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5337,"computed_set":"netFPt9","computed_inspirations":[27367,27405],"numerical_scores":{"∆G_unbound":0.786726,"runtime":47.861069,"comRMSD":0.28382,"∆∆G":-8.386367,"N_constrained_atoms":26,"LE":-0.299513,"%Rank":1.630551,"∆G_bound":-7.599641,"N_hits":2,"N_unconstrained_atoms":2,"_id":3889},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CCCC[C@H](NC(=O)C2CCCC2)C(=O)O)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3890,"sdf_info":"x0253_0_A_α-x0421_0_A_α\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 0.3010 11.9350 -5.3780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0520 11.6640 -6.5010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1650 12.1240 -6.6510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8170 12.8280 -4.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7560 12.1520 -2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4430 10.7370 -7.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8660 12.7980 -1.8820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5670 10.8220 -2.9800 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5350 9.8160 -7.1270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8450 10.7770 -8.8590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0220 14.2480 -1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1070 8.9500 -8.0640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2800 9.9160 -9.7930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1590 7.9650 -7.6460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2450 14.8610 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6930 9.0060 -9.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3840 14.9480 -2.1670 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6670 14.9820 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5860 15.0770 -2.8950 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3470 14.9240 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7390 14.9530 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7250 14.8250 -0.4580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7550 14.8650 1.5270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9270 14.7890 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3030 14.6700 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5740 14.6630 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0980 13.4000 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 4 5 1 0\n 2 6 1 0\n 5 7 2 3\n 5 8 1 0\n 6 9 2 0\n 6 10 1 0\n 7 11 1 0\n 9 12 1 0\n 10 13 2 0\n 12 14 1 0\n 11 15 1 0\n 12 16 2 0\n 13 16 1 0\n 15 17 1 0\n 17 18 2 3\n 18 19 1 0\n 18 20 1 0\n 20 21 2 0\n 20 22 1 0\n 21 23 1 0\n 22 24 2 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 25 27 1 0\n 26 27 1 0\nM END\n","name":"x0253_0_A_α-x0421_0_A_α","smiles":"Cc1cccc(C(=O)NCC(O)=NCCN=C(N)c2c[nH]c(C3CC3)n2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5370,"computed_set":"netFPt9","computed_inspirations":[27364,27374],"numerical_scores":{"∆G_unbound":2.870584,"runtime":60.389522,"comRMSD":0.276412,"∆∆G":-8.731229,"N_constrained_atoms":25,"LE":-0.323379,"%Rank":1.652006,"∆G_bound":-5.860645,"N_hits":2,"N_unconstrained_atoms":2,"_id":3890},"text_scores":{"smiles":"Cc1cccc(C(=O)NCC(O)=NCCN=C(N)c2c[nH]c(C3CC3)n2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3891,"sdf_info":"x0421_0_A_α-x0628_0_A_α\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n -3.9260 15.3690 -2.7870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0190 14.9870 -1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8030 14.7250 -2.1530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6040 14.9310 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3340 14.8290 -3.5380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9250 15.0240 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9610 14.7700 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2140 13.9300 -4.4080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8840 14.9180 1.6430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0840 14.7650 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1430 12.4430 -4.0630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4270 14.6040 1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7130 14.6510 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2380 13.3550 1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4310 11.6270 -5.0790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8530 10.4780 -5.5830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2220 11.9390 -5.6570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6420 13.0840 -5.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8650 10.1320 -6.4630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1460 10.9990 -6.5400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9090 8.9000 -7.2660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6580 12.9580 -4.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1620 12.2740 -3.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4630 11.2730 -3.0200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5710 12.9080 -1.9580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 2 4 1 0\n 3 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 6 9 1 0\n 7 10 2 0\n 9 10 1 0\n 8 11 1 0\n 10 12 1 0\n 12 13 1 0\n 12 14 1 0\n 13 14 1 0\n 11 15 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 16 19 1 0\n 17 20 1 0\n 19 20 2 0\n 19 21 1 0\n 18 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 25 1 0\nM END\n","name":"x0421_0_A_α-x0628_0_A_α","smiles":"Cc1nc(CCCN=C(N)c2c[nH]c(C3CC3)n2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5362,"computed_set":"netFPt9","computed_inspirations":[27374,27393],"numerical_scores":{"∆G_unbound":4.70944,"runtime":42.860662,"comRMSD":0.218454,"∆∆G":-7.503837,"N_constrained_atoms":23,"LE":-0.300153,"%Rank":1.673461,"∆G_bound":-2.794397,"N_hits":2,"N_unconstrained_atoms":2,"_id":3891},"text_scores":{"smiles":"Cc1nc(CCCN=C(N)c2c[nH]c(C3CC3)n2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3892,"sdf_info":"x0805_0_A_α-EU0056_0_A_α\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -3.4090 15.4820 -0.2940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0120 15.0390 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5120 14.8700 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2250 14.5980 -1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1600 13.6790 -1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9710 14.6570 -1.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6560 13.8230 -3.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8440 12.8390 -2.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2470 14.6960 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2360 14.8910 2.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5960 12.9130 -3.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6290 14.7450 2.1030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5950 14.5440 -0.3030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4170 14.7810 3.3810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2500 14.5730 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2090 13.5900 4.1880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 2 0\n 5 8 1 0\n 3 9 2 0\n 3 10 1 0\n 7 11 1 0\n 8 11 2 0\n 10 12 2 0\n 9 13 1 0\n 12 14 1 0\n 12 15 1 0\n 13 15 2 0\n 14 16 1 0\nM END\n","name":"x0805_0_A_α-EU0056_0_A_α","smiles":"NCc1cncc(COc2ccccc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5601,"computed_set":"netFPt9","computed_inspirations":[27416],"numerical_scores":{"∆G_unbound":-0.024467,"runtime":25.771662,"comRMSD":0.240556,"∆∆G":-2.856227,"N_constrained_atoms":16,"LE":-0.178514,"%Rank":1.694915,"∆G_bound":-2.880694,"N_hits":2,"N_unconstrained_atoms":0,"_id":3892},"text_scores":{"smiles":"NCc1cncc(COc2ccccc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3893,"sdf_info":"x0855_0_A_α-x0290_0_A_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n 1.9620 12.8570 -2.7090 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0440 12.1120 -3.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5930 12.6880 -4.6680 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6660 11.0690 -2.8360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1850 14.1800 -4.5530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4520 11.8100 -5.1670 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0480 14.7080 -3.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3140 10.8360 -6.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7090 11.9020 -4.6780 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3680 14.5260 -2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5520 10.2660 -6.2370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3780 10.9510 -5.3390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0740 8.8650 -7.3490 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4680 14.5460 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3370 14.4600 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7210 14.6520 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5150 14.4760 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8040 14.6620 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0790 14.7690 1.5660 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7180 14.5690 1.7690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2620 14.4200 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4570 14.3120 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3990 14.1540 1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6470 13.7360 1.2700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4600 14.8300 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 3 5 1 1\n 3 6 1 0\n 5 7 1 0\n 6 8 1 0\n 6 9 1 0\n 7 10 1 0\n 8 11 2 0\n 9 12 2 0\n 11 12 1 0\n 11 13 1 0\n 10 14 1 0\n 14 15 2 0\n 14 16 1 0\n 15 17 1 0\n 16 18 2 0\n 18 19 1 0\n 17 20 2 0\n 18 20 1 0\n 19 21 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 24 25 1 0\nM END\n","name":"x0855_0_A_α-x0290_0_A_α","smiles":"CNCC(=O)Nc1cc(CCC[C@@H](C(=O)O)n2cc(Br)cn2)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5364,"computed_set":"netFPt9","computed_inspirations":[27423,27367],"numerical_scores":{"∆G_unbound":0.758283,"runtime":48.536083,"comRMSD":0.202959,"∆∆G":-6.655349,"N_constrained_atoms":23,"LE":-0.266214,"%Rank":1.71637,"∆G_bound":-5.897066,"N_hits":2,"N_unconstrained_atoms":2,"_id":3893},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CCCC(C(=O)O)n2cc(Br)cn2)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3894,"sdf_info":"5CMS_0_A_γ-x0290_0_A_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -0.3410 12.2430 -3.2040 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0320 13.3780 -3.7220 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1700 14.6110 -2.7580 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2250 13.9600 -4.9010 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1180 13.4450 -4.8720 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1680 15.5390 -3.2040 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2810 15.4650 -4.6240 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3180 14.5660 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7620 16.3560 -5.2770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2470 14.5150 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6120 14.5940 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5220 14.4970 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8080 14.5730 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0700 14.6010 1.3290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7660 14.5260 1.5980 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3280 14.4290 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4850 14.5360 -0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5370 14.0950 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7530 13.8070 0.9200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5930 14.9800 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 3 8 1 1\n 7 9 1 6\n 8 10 2 0\n 8 11 1 0\n 10 12 1 0\n 11 13 2 0\n 13 14 1 0\n 12 15 2 0\n 13 15 1 0\n 14 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 19 20 1 0\nM END\n","name":"5CMS_0_A_γ-x0290_0_A_α","smiles":"CNCC(=O)Nc1cc([C@H]2O[C@@H](C)[C@@H](O)[C@H]2O)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5525,"computed_set":"netFPt9","computed_inspirations":[27367],"numerical_scores":{"∆G_unbound":1.000854,"runtime":30.308144,"comRMSD":0.433265,"∆∆G":-7.933756,"N_constrained_atoms":20,"LE":-0.396688,"%Rank":1.737825,"∆G_bound":-6.932903,"N_hits":2,"N_unconstrained_atoms":0,"_id":3894},"text_scores":{"smiles":"CNCC(=O)Nc1cc(C2OC(C)C(O)C2O)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3895,"sdf_info":"5cb5_N_0_N_γ-1hjz_A_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -0.8640 12.8770 -4.1560 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 14.3080 -4.3070 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5580 14.9920 -2.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3630 14.7310 -5.1280 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3860 13.7490 -5.0750 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0620 16.2800 -3.3890 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7980 16.0780 -4.5130 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8330 17.3180 -5.4470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4900 17.9700 -5.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2310 19.3380 -6.2070 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0180 19.8740 -7.7400 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9080 20.9930 -7.6920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2040 18.7500 -8.6390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6430 20.5100 -8.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9780 21.7990 -7.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3710 22.2210 -7.5930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5840 22.6450 -8.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7970 23.3580 -6.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0130 23.0910 -9.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2210 23.8180 -7.0590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3810 24.1760 -8.4360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 11 10 1 0\n 11 12 2 0\n 11 13 2 0\n 11 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 1 0\n 17 19 1 0\n 18 20 1 0\n 19 21 1 0\n 20 21 1 0\nM END\n","name":"5cb5_N_0_N_γ-1hjz_A_0_A_α","smiles":"O=S(=O)(CCN1CCOCC1)OCC[C@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5887,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.991816,"runtime":40.758991,"comRMSD":0.396377,"∆∆G":-12.01903,"N_constrained_atoms":20,"LE":-0.572335,"%Rank":1.759279,"∆G_bound":-11.027214,"N_hits":2,"N_unconstrained_atoms":1,"_id":3895},"text_scores":{"smiles":"O=S(=O)(CCN1CCOCC1)OCCC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3896,"sdf_info":"x0592_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n -2.7980 14.9600 1.0370 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3770 15.0900 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6990 15.3010 -1.2630 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8100 14.9770 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2740 15.4510 -1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6800 15.1630 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6620 14.6620 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0710 15.8070 -2.9190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9610 14.9840 -1.0070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9270 14.6840 0.3020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1710 14.4260 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2310 14.5820 -3.8450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9610 13.9610 2.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0100 13.6760 -3.8900 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.2690 14.9420 3.1840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2020 12.2270 -3.8760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7660 13.8500 -2.5810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0710 14.9110 -2.0630 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3240 11.6700 -2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0450 12.6300 -2.0690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5520 11.4570 -5.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2010 10.5260 -2.2560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0310 11.6760 -6.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5080 10.4340 -4.9070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3270 10.9000 -7.3850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8700 9.6550 -6.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2790 9.8900 -7.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7260 8.9300 -8.6010 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 4 7 2 0\n 5 8 1 0\n 6 9 2 0\n 7 10 1 0\n 9 10 1 0\n 10 11 1 0\n 8 12 1 0\n 11 13 1 0\n 14 12 1 1\n 13 15 1 0\n 14 16 1 0\n 14 17 1 0\n 17 18 2 0\n 16 19 1 0\n 17 20 1 0\n 19 20 1 0\n 16 21 1 0\n 19 22 2 0\n 21 23 2 0\n 21 24 1 0\n 23 25 1 0\n 24 26 2 0\n 25 27 2 0\n 26 27 1 0\n 27 28 1 0\nM END\n","name":"x0592_0_A_α-x1015_0_A_α","smiles":"NC(=NCCC[C@H]1C(=O)NC(=O)N1c1ccc(Cl)cc1)c1cnn(CCO)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5377,"computed_set":"netFPt9","computed_inspirations":[27389,27454],"numerical_scores":{"∆G_unbound":0.234536,"runtime":51.717805,"comRMSD":0.273967,"∆∆G":-7.423326,"N_constrained_atoms":26,"LE":-0.265119,"%Rank":1.780734,"∆G_bound":-7.18879,"N_hits":2,"N_unconstrained_atoms":2,"_id":3896},"text_scores":{"smiles":"NC(=NCCCC1C(=O)NC(=O)N1c1ccc(Cl)cc1)c1cnn(CCO)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3897,"sdf_info":"x0471_0_A_α-x0969_0_A_α\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -9.0750 14.0690 2.5440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0870 14.9810 3.5850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3650 16.1680 3.4310 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1040 14.4610 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7450 14.4180 4.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7180 14.6550 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9280 13.6510 5.5540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2770 15.5210 5.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3080 14.7150 -0.6360 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6680 14.8070 1.4620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7970 14.8090 2.8750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5060 14.9640 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9440 14.9090 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0070 15.0490 -1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1620 15.1460 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6600 15.2310 -1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2500 15.2740 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 9 2 0\n 6 10 1 0\n 10 11 1 0\n 10 12 1 0\n 9 13 1 0\n 12 13 2 0\n 13 14 1 0\n 12 15 1 0\n 14 16 2 0\n 15 17 2 0\n 16 17 1 0\nM END\n","name":"x0471_0_A_α-x0969_0_A_α","smiles":"CC(C)C(=O)NCc1nc2ccccc2n1N","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5602,"computed_set":"netFPt9","computed_inspirations":[27380,27452],"numerical_scores":{"∆G_unbound":0.332643,"runtime":29.142457,"comRMSD":0.307385,"∆∆G":-4.49011,"N_constrained_atoms":17,"LE":-0.264124,"%Rank":1.802188,"∆G_bound":-4.157467,"N_hits":2,"N_unconstrained_atoms":0,"_id":3897},"text_scores":{"smiles":"CC(C)C(=O)NCc1nc2ccccc2n1N","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3898,"sdf_info":"x0685_1_A_α-x0159_0_B_β\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n -1.1320 10.5390 -4.9290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4430 11.9100 -4.5060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1900 12.6780 -4.0990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6380 10.3900 -6.3100 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4460 8.9160 -6.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6300 11.1030 -7.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6240 12.0280 -2.6380 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1660 8.7350 -8.2380 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4200 10.8380 -8.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1840 12.3130 -2.8460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3210 10.4550 -2.5430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0850 12.7560 -1.3170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2210 9.1940 -8.7350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2790 9.3610 -9.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5970 8.5490 -9.9970 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2590 9.0650 -11.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9610 10.2530 -11.6990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2780 8.4800 -11.6560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8470 10.4320 -12.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6570 9.3020 -12.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0100 11.4400 -13.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6920 9.1490 -13.6250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0490 11.2700 -14.6270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8770 10.1440 -14.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 4 5 1 0\n 4 6 1 0\n 3 7 1 0\n 5 8 1 0\n 6 9 1 0\n 7 10 1 0\n 7 11 1 0\n 7 12 1 0\n 8 13 1 6\n 8 14 1 0\n 9 14 1 0\n 13 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 2 0\n 17 19 1 0\n 18 20 1 0\n 19 20 2 0\n 19 21 1 0\n 20 22 1 0\n 21 23 2 0\n 22 24 2 0\n 23 24 1 0\nM END\n","name":"x0685_1_A_α-x0159_0_B_β","smiles":"OS(O)(O)CCN[C@@H]1CCC[C@@H](CNc2nc3ccccc3[nH]2)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5458,"computed_set":"netFPt9","computed_inspirations":[30185,27359],"numerical_scores":{"∆G_unbound":0.672948,"runtime":37.915855,"comRMSD":0.340281,"∆∆G":-7.702771,"N_constrained_atoms":23,"LE":-0.320949,"%Rank":1.823643,"∆G_bound":-7.029824,"N_hits":2,"N_unconstrained_atoms":1,"_id":3898},"text_scores":{"smiles":"OS(O)(O)CCNC1CCCC(CNc2nc3ccccc3[nH]2)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3899,"sdf_info":"x0290_0_A_α-x0662_0_A_β\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n -7.7250 13.8260 0.8440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6220 14.9630 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5450 14.1130 1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3000 14.4390 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3710 14.4550 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1010 14.7090 1.4360 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8020 14.6160 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7410 14.5480 1.7540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6600 14.5920 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5150 14.4630 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3810 14.4960 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2000 14.4600 -2.5270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2830 14.4340 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5030 13.0640 -3.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2550 12.3680 -3.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6150 11.4960 -4.7900 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2440 11.5130 -5.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3070 12.1500 -5.8800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0050 10.6360 -6.9970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8040 10.8870 -8.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9390 9.6030 -7.1030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6890 10.1630 -9.3100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0680 8.8630 -8.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5130 10.4630 -10.4090 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2540 9.1460 -9.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 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 2 0\n 7 9 1 0\n 8 10 1 0\n 9 11 2 0\n 11 12 1 0\n 10 13 2 0\n 11 13 1 0\n 12 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 2 3\n 17 18 1 0\n 17 19 1 0\n 19 20 2 0\n 19 21 1 0\n 20 22 1 0\n 21 23 2 0\n 22 24 1 0\n 22 25 2 0\n 23 25 1 0\nM CHG 1 18 -1\nM END\n","name":"x0290_0_A_α-x0662_0_A_β","smiles":"CNCC(=O)Nc1cc(CCCN=C([O-])c2cccc(N)c2)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5365,"computed_set":"netFPt9","computed_inspirations":[27367,27396],"numerical_scores":{"∆G_unbound":1.028093,"runtime":56.775821,"comRMSD":0.240481,"∆∆G":-8.441226,"N_constrained_atoms":23,"LE":-0.337649,"%Rank":1.845098,"∆G_bound":-7.413132,"N_hits":2,"N_unconstrained_atoms":2,"_id":3899},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CCCN=C([O-])c2cccc(N)c2)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3900,"sdf_info":"5CMS_0_A_γ-6WOJ_0_A_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -0.4760 12.0350 -4.0070 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8930 13.3560 -4.1260 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6090 14.1750 -2.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1260 14.1140 -5.1670 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2280 13.8050 -4.9820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1780 15.4280 -3.3410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5360 15.4600 -4.6780 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0510 16.7420 -5.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3270 17.9170 -5.6970 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4710 19.1390 -6.0470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7920 18.9410 -4.4400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2200 18.0240 -7.0270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1340 19.5740 -7.4620 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0960 20.3970 -7.8870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0970 20.9570 -7.5950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0590 18.5380 -8.7300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\nM CHG 2 11 -1 15 -1\nM END\n","name":"5CMS_0_A_γ-6WOJ_0_A_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5888,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.683631,"runtime":34.25877,"comRMSD":0.412271,"∆∆G":-8.277595,"N_constrained_atoms":16,"LE":-0.51735,"%Rank":1.866552,"∆G_bound":-7.593964,"N_hits":2,"N_unconstrained_atoms":0,"_id":3900},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3901,"sdf_info":"x0626_0_A_α-x0628_0_A_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n -5.0280 14.7570 1.4020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2200 14.6450 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2620 14.8060 -0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8080 14.7790 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4600 14.3330 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6290 14.7690 1.3910 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8640 14.8220 -0.8820 S 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7370 14.6940 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1660 14.8350 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6870 14.8140 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2840 14.8400 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6200 14.2060 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1350 13.7640 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2110 12.9220 -2.0500 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9940 12.1820 -3.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4400 11.0920 -3.1610 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5520 12.9060 -4.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4600 13.1640 -5.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3280 11.9770 -5.6120 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0900 11.0900 -6.5280 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5070 11.5810 -5.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2310 12.3390 -3.9910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8700 10.4310 -5.5700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8730 10.1650 -6.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8600 8.9520 -7.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 7 9 1 0\n 6 10 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 1 0\n 21 22 1 0\n 21 23 2 0\n 20 24 2 0\n 23 24 1 0\n 24 25 1 0\nM END\n","name":"x0626_0_A_α-x0628_0_A_α","smiles":"CCC(=O)Nc1nc(CCCOC(=O)CCn2nc(C)nc2C)cs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5366,"computed_set":"netFPt9","computed_inspirations":[27392,27393],"numerical_scores":{"∆G_unbound":1.067819,"runtime":44.573197,"comRMSD":0.216904,"∆∆G":-7.212969,"N_constrained_atoms":23,"LE":-0.288519,"%Rank":1.888007,"∆G_bound":-6.145151,"N_hits":2,"N_unconstrained_atoms":2,"_id":3901},"text_scores":{"smiles":"CCC(=O)Nc1nc(CCCOC(=O)CCn2nc(C)nc2C)cs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3902,"sdf_info":"x0128_0_A_α-x0628_0_A_α\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n -6.6950 14.6450 2.4520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8520 15.2230 2.9510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8180 15.6060 2.3030 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0920 14.7350 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7100 15.2900 4.3260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7780 14.6390 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7020 14.9310 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0880 14.7300 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0160 15.0220 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4710 16.0280 5.2660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6960 14.9170 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1360 17.1810 4.8390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6180 15.6900 6.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9160 15.0060 -2.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9010 17.9750 5.6220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4000 16.4900 7.4450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4450 14.0700 -3.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0160 17.6110 6.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7170 12.7080 -3.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1780 12.7340 -3.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5360 11.8320 -4.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9960 10.6910 -5.4440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3130 12.0870 -5.5180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5910 13.2030 -5.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0120 10.3000 -6.3200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0300 11.1280 -6.3950 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0830 9.0620 -7.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6410 12.9630 -4.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0630 12.2640 -3.0250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5510 11.1560 -2.9970 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1640 12.9980 -1.9060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 6 8 1 0\n 7 9 2 0\n 5 10 1 0\n 8 11 2 0\n 9 11 1 0\n 10 12 2 0\n 10 13 1 0\n 11 14 1 0\n 12 15 1 0\n 13 16 2 0\n 14 17 1 0\n 15 18 2 0\n 16 18 1 0\n 17 19 1 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 22 25 1 0\n 23 26 1 0\n 25 26 2 0\n 25 27 1 0\n 24 28 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\nM END\n","name":"x0128_0_A_α-x0628_0_A_α","smiles":"Cc1nc(CCCCc2ccc(NC(=O)Nc3cccnc3)cc2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5745,"computed_set":"netFPt9","computed_inspirations":[27355,27393],"numerical_scores":{"∆G_unbound":1.623851,"runtime":66.831494,"comRMSD":0.235623,"∆∆G":-8.719069,"N_constrained_atoms":28,"LE":-0.28126,"%Rank":1.909461,"∆G_bound":-7.095218,"N_hits":2,"N_unconstrained_atoms":3,"_id":3902},"text_scores":{"smiles":"Cc1nc(CCCCc2ccc(NC(=O)Nc3cccnc3)cc2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3903,"sdf_info":"x0662_0_A_β-x0290_0_A_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n 1.4900 10.4400 -10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6720 10.1650 -9.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2900 9.1660 -9.3530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8180 10.9000 -8.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0350 10.6800 -6.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0920 8.9110 -8.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2100 11.5010 -5.6990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9310 9.6650 -7.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6550 11.4020 -4.7400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2490 12.1840 -5.7790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3840 12.2070 -3.5330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6010 13.0630 -3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2750 14.4340 -2.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4040 14.4780 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2980 14.3820 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6670 14.6220 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5140 14.4250 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7940 14.6580 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0810 14.8030 1.5110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7260 14.5540 1.7940 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2690 14.4460 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3630 14.4560 -0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4710 14.0340 1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6540 13.7570 0.9380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5300 14.9080 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 8 2 0\n 7 9 2 3\n 7 10 1 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 2 0\n 14 16 1 0\n 15 17 1 0\n 16 18 2 0\n 18 19 1 0\n 17 20 2 0\n 18 20 1 0\n 19 21 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 24 25 1 0\nM CHG 1 10 -1\nM END\n","name":"x0662_0_A_β-x0290_0_A_α","smiles":"CNCC(=O)Nc1cc(CCCN=C([O-])c2cccc(N)c2)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5365,"computed_set":"netFPt9","computed_inspirations":[27396,27367],"numerical_scores":{"∆G_unbound":1.091833,"runtime":41.465289,"comRMSD":0.24248,"∆∆G":-8.462651,"N_constrained_atoms":23,"LE":-0.338506,"%Rank":1.930916,"∆G_bound":-7.370817,"N_hits":2,"N_unconstrained_atoms":2,"_id":3903},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CCCN=C([O-])c2cccc(N)c2)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3904,"sdf_info":"x0685_0_A_α-x0104_0_A_α\n RDKit 3D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n -6.1650 14.8500 2.7340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5830 14.6470 3.0340 C 0 0 1 0 0 0 0 0 0 0 0 0\n -8.0530 13.2040 2.9080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5480 14.9090 1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7700 15.0700 4.4090 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3650 15.3910 2.1330 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1600 15.0590 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3050 14.8250 0.3590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5290 15.1290 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6670 14.8990 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9230 15.0650 5.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2950 15.0490 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0850 15.1490 6.5430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4650 14.9420 4.4050 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6940 15.1150 -2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4530 15.1120 6.9610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.3120 14.9990 5.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2030 15.1760 -3.3310 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 2 5 1 0\n 2 6 1 0\n 4 7 2 0\n 4 8 1 0\n 7 9 1 0\n 8 10 2 0\n 5 11 1 0\n 9 12 2 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 12 15 1 0\n 13 16 1 0\n 14 17 1 0\n 16 17 2 0\n 15 18 3 0\nM END\n","name":"x0685_0_A_α-x0104_0_A_α","smiles":"C[C@](O)(Nc1ccc(C#N)cn1)Nc1cccs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5605,"computed_set":"netFPt9","computed_inspirations":[30185,27354],"numerical_scores":{"∆G_unbound":0.501877,"runtime":32.835391,"comRMSD":0.343647,"∆∆G":-5.186724,"N_constrained_atoms":18,"LE":-0.288151,"%Rank":1.952371,"∆G_bound":-4.684848,"N_hits":2,"N_unconstrained_atoms":0,"_id":3904},"text_scores":{"smiles":"CC(O)(Nc1ccc(C#N)cn1)Nc1cccs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3905,"sdf_info":"1SPV_0_A_α-5dus_0_A_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n 1.0240 20.7440 -7.6520 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0870 19.5770 -7.7010 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2590 18.5460 -8.8680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1830 18.8440 -6.2720 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6300 20.3350 -8.1490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9290 21.7220 -7.6710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5630 18.1330 -5.8380 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0860 16.8650 -4.9960 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5940 17.8190 -6.8570 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1030 19.0880 -4.6790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3870 21.9600 -7.7190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8710 22.4610 -9.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8050 22.8620 -6.6450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3890 22.6560 -9.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2790 23.2320 -6.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8160 23.5390 -7.9940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 5 6 1 0\n 4 7 1 0\n 7 8 1 0\n 7 9 2 0\n 7 10 1 0\n 6 11 1 0\n 11 12 1 0\n 11 13 1 0\n 12 14 1 0\n 13 15 1 0\n 14 16 1 0\n 15 16 1 0\nM END\n","name":"1SPV_0_A_α-5dus_0_A_β","smiles":"O=P(O)(O)OS(O)(O)CCN1CCOCC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5889,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.69348,"runtime":38.524374,"comRMSD":0.521841,"∆∆G":-11.710341,"N_constrained_atoms":16,"LE":-0.731896,"%Rank":1.973825,"∆G_bound":-11.016861,"N_hits":2,"N_unconstrained_atoms":0,"_id":3905},"text_scores":{"smiles":"O=P(O)(O)OS(O)(O)CCN1CCOCC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3906,"sdf_info":"5CB5_0_G_γ-x0290_0_A_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -0.5890 12.4700 -3.3930 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1710 13.6900 -3.8330 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1880 14.8560 -2.7970 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3280 14.2690 -4.9850 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9800 13.6790 -4.9720 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1380 15.7560 -3.2280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2970 15.7640 -4.6460 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3260 14.7180 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7700 16.6290 -5.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2460 14.6240 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6140 14.7010 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5120 14.5290 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8010 14.6030 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0570 14.5830 1.3160 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7490 14.5190 1.5630 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3180 14.4200 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4780 14.5290 -0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5280 14.0980 1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7460 13.8000 0.9320 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5910 14.9730 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 3 8 1 1\n 7 9 1 6\n 8 10 2 0\n 8 11 1 0\n 10 12 1 0\n 11 13 2 0\n 13 14 1 0\n 12 15 2 0\n 13 15 1 0\n 14 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 19 20 1 0\nM END\n","name":"5CB5_0_G_γ-x0290_0_A_α","smiles":"CNCC(=O)Nc1cc([C@H]2O[C@@H](C)[C@@H](O)[C@H]2O)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5525,"computed_set":"netFPt9","computed_inspirations":[27367],"numerical_scores":{"∆G_unbound":1.000854,"runtime":31.558278,"comRMSD":0.435779,"∆∆G":-7.729891,"N_constrained_atoms":20,"LE":-0.386495,"%Rank":1.99528,"∆G_bound":-6.729037,"N_hits":2,"N_unconstrained_atoms":0,"_id":3906},"text_scores":{"smiles":"CNCC(=O)Nc1cc(C2OC(C)C(O)C2O)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3907,"sdf_info":"x0631_0_A_β-5cms_B_1_B_γ\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -0.1920 8.8620 -6.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3420 8.2450 -7.3720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4840 9.2170 -7.6090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6510 9.8010 -7.3430 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8080 9.3580 -8.7130 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0870 11.1250 -7.3340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8210 12.0550 -6.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8210 10.5820 -9.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1560 11.6020 -8.7030 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1310 13.3140 -6.1110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5530 13.9690 -4.9030 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1410 15.3160 -4.6260 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1490 13.1510 -3.6670 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8490 12.1830 -3.9960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5130 16.5400 -5.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4030 14.1700 -2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0960 15.4620 -3.2040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 4 5 1 0\n 4 6 1 0\n 6 7 1 0\n 5 8 1 0\n 6 9 1 0\n 8 9 1 0\n 7 10 1 0\n 11 10 1 6\n 11 12 1 0\n 11 13 1 0\n 13 14 1 6\n 12 15 1 6\n 13 16 1 0\n 12 17 1 0\n 16 17 1 0\nM END\n","name":"x0631_0_A_β-5cms_B_1_B_γ","smiles":"CCCN1NCNN1CO[C@H]1[C@H](C)OC[C@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5406,"computed_set":"netFPt9","computed_inspirations":[27394],"numerical_scores":{"∆G_unbound":0.25603,"runtime":32.18458,"comRMSD":0.149251,"∆∆G":-4.952474,"N_constrained_atoms":16,"LE":-0.291322,"%Rank":2.016735,"∆G_bound":-4.696444,"N_hits":2,"N_unconstrained_atoms":1,"_id":3907},"text_scores":{"smiles":"CCCN1NCNN1COC1C(O)COC1C","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3908,"sdf_info":"x0628_0_A_α-x0128_0_A_α\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n -1.1120 9.0740 -7.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0260 10.3140 -6.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0110 10.7240 -5.4350 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0290 11.1260 -6.3750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3050 12.0930 -5.5030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5360 11.8580 -4.9330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1750 12.7680 -3.9170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6140 13.1960 -5.2850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6680 12.9180 -4.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7060 12.6640 -3.8070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0810 12.2450 -3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4070 14.0450 -3.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5530 11.1480 -2.9710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1950 12.9860 -1.8950 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9150 14.9950 -2.6080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6910 14.9160 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0840 14.7320 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0070 15.0240 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7680 14.6470 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6890 14.9400 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0780 14.7450 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6800 14.6590 2.4520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8510 15.2140 2.9530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8270 15.5650 2.3020 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7080 15.2990 4.3280 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4730 16.0420 5.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1400 17.1990 4.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6210 15.7020 6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9040 17.9900 5.6360 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4010 16.4990 7.4530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0160 17.6230 6.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 6 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 1 0\n 7 10 1 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 12 15 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 17 19 1 0\n 18 20 2 0\n 19 21 2 0\n 20 21 1 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 26 28 1 0\n 27 29 1 0\n 28 30 2 0\n 29 31 2 0\n 30 31 1 0\nM END\n","name":"x0628_0_A_α-x0128_0_A_α","smiles":"Cc1nc(CCCCc2ccc(NC(=O)Nc3cccnc3)cc2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5745,"computed_set":"netFPt9","computed_inspirations":[27393,27355],"numerical_scores":{"∆G_unbound":1.261764,"runtime":84.957574,"comRMSD":0.238498,"∆∆G":-8.468775,"N_constrained_atoms":28,"LE":-0.273186,"%Rank":2.038189,"∆G_bound":-7.207011,"N_hits":2,"N_unconstrained_atoms":3,"_id":3908},"text_scores":{"smiles":"Cc1nc(CCCCc2ccc(NC(=O)Nc3cccnc3)cc2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3909,"sdf_info":"x0438_0_A_α-x0104_0_A_α\n RDKit 3D\n\n 20 22 0 0 0 0 0 0 0 0999 V2000\n -8.1400 15.5500 3.6590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3790 15.3220 2.3320 S 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6350 14.8530 2.8980 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3210 14.7460 4.8550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7530 13.9920 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4160 16.5000 1.4960 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4120 14.8820 5.6410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4100 14.3130 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3730 15.1340 6.9930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.0340 14.7640 5.0930 S 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1730 14.7060 -0.4720 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2960 14.2580 1.5050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6720 15.2270 7.5740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.6670 15.0430 6.6460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2990 14.6210 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8270 14.9070 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0530 15.2990 -1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9190 14.7250 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6790 15.3940 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1180 15.1110 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 2 6 2 0\n 4 7 1 0\n 5 8 1 0\n 7 9 2 0\n 7 10 1 0\n 8 11 1 0\n 8 12 2 0\n 9 13 1 0\n 10 14 1 0\n 13 14 2 0\n 12 15 1 0\n 11 16 1 0\n 15 16 2 0\n 16 17 1 0\n 15 18 1 0\n 17 19 2 0\n 18 20 2 0\n 19 20 1 0\nM END\n","name":"x0438_0_A_α-x0104_0_A_α","smiles":"O=S(=O)(CNc1cccs1)Cc1nc2ccccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5614,"computed_set":"netFPt9","computed_inspirations":[27377,27354],"numerical_scores":{"∆G_unbound":0.282737,"runtime":29.356498,"comRMSD":0.32476,"∆∆G":-3.190461,"N_constrained_atoms":20,"LE":-0.159523,"%Rank":2.059644,"∆G_bound":-2.907724,"N_hits":2,"N_unconstrained_atoms":0,"_id":3909},"text_scores":{"smiles":"O=S(=O)(CNc1cccs1)Cc1nc2ccccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3910,"sdf_info":"x0465_0_A_α-x0724_0_A_α\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 2.1160 13.1500 -4.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7520 12.4930 -4.5130 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6500 11.4850 -5.5370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6900 11.8930 -3.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8970 12.5780 -2.0260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3900 10.5800 -3.0190 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5620 10.8460 -5.6460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2140 14.0010 -2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6730 9.8050 -6.5750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6660 11.1990 -4.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3760 9.4540 -7.3330 F 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0270 14.7280 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8660 9.1120 -6.7330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8690 10.5030 -5.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2720 14.5960 -2.2500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9690 9.4620 -5.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5650 14.6290 -1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5680 14.7270 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7950 14.5570 -2.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7710 14.7440 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9980 14.5730 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9970 14.6620 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2300 14.6680 0.6960 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4270 14.3890 0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4000 14.9430 2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7370 14.8500 2.3320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3210 14.5010 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3820 15.0780 3.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6310 13.7920 4.3020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4710 13.9120 5.7440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 4 6 1 0\n 3 7 1 0\n 5 8 1 0\n 7 9 2 0\n 7 10 1 0\n 9 11 1 0\n 8 12 1 0\n 9 13 1 0\n 10 14 2 0\n 12 15 1 0\n 13 16 2 0\n 14 16 1 0\n 15 17 1 0\n 17 18 2 0\n 17 19 1 0\n 18 20 1 0\n 19 21 2 0\n 20 22 2 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 23 25 1 0\n 25 26 2 0\n 24 27 2 0\n 26 27 1 0\n 26 28 1 0\n 28 29 1 0\n 29 30 1 0\nM END\n","name":"x0465_0_A_α-x0724_0_A_α","smiles":"CNCc1cnn(-c2ccc(CCCN=C(O)[C@@H](C)Oc3ccccc3F)cc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5341,"computed_set":"netFPt9","computed_inspirations":[27378,27404],"numerical_scores":{"∆G_unbound":1.115005,"runtime":39.367374,"comRMSD":0.211572,"∆∆G":-7.901305,"N_constrained_atoms":27,"LE":-0.263377,"%Rank":2.081098,"∆G_bound":-6.7863,"N_hits":2,"N_unconstrained_atoms":3,"_id":3910},"text_scores":{"smiles":"CNCc1cnn(-c2ccc(CCCN=C(O)[C@@H](C)Oc3ccccc3F)cc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3911,"sdf_info":"x0253_0_A_α-x0471_0_A_α\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n 0.4620 11.9400 -5.3460 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0930 11.6830 -6.5310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1730 12.1790 -6.7440 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2850 12.5650 -4.3200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6650 12.4130 -2.9480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4510 10.7570 -7.5170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6390 13.4110 -2.1580 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1620 11.1790 -2.6940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5370 9.8470 -7.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8350 10.7850 -8.8660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0440 13.4630 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1270 8.9830 -8.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2560 9.9330 -9.7970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1830 8.0110 -7.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6070 14.8280 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7240 9.0320 -9.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5670 14.9100 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0290 14.9680 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4750 15.2570 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9740 14.7150 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3370 14.7370 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8400 15.2890 -1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4130 14.5080 1.5760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7440 15.0170 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1190 14.9460 -0.4720 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4740 14.6350 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8860 14.4780 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8960 14.0680 2.6600 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9850 14.9990 3.6760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2920 16.1700 3.4690 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6830 14.4330 5.0650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8930 13.6670 5.6030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2790 15.5440 6.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 4 5 1 0\n 2 6 1 0\n 5 7 2 3\n 5 8 1 0\n 6 9 2 0\n 6 10 1 0\n 7 11 1 0\n 9 12 1 0\n 10 13 2 0\n 12 14 1 0\n 11 15 1 0\n 12 16 2 0\n 13 16 1 0\n 15 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 2 0\n 19 22 1 0\n 21 23 1 0\n 21 24 1 0\n 22 24 2 0\n 24 25 1 0\n 23 26 2 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 32 1 0\n 31 33 1 0\nM END\n","name":"x0253_0_A_α-x0471_0_A_α","smiles":"Cc1cccc(C(=O)NCC(O)=NCCCc2ccc3[nH]c(CNC(=O)C(C)C)nc3c2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5746,"computed_set":"netFPt9","computed_inspirations":[27364,27380],"numerical_scores":{"∆G_unbound":1.335536,"runtime":96.769569,"comRMSD":0.281031,"∆∆G":-8.832576,"N_constrained_atoms":30,"LE":-0.267654,"%Rank":2.102553,"∆G_bound":-7.49704,"N_hits":2,"N_unconstrained_atoms":3,"_id":3911},"text_scores":{"smiles":"Cc1cccc(C(=O)NCC(O)=NCCCc2ccc3[nH]c(CNC(=O)C(C)C)nc3c2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3912,"sdf_info":"5cb3_0_A_γ-6woj_D_0_D_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.7880 12.8340 -4.1280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5430 13.4550 -3.8650 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5900 14.4660 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0390 14.2780 -5.0430 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3870 14.1020 -5.0500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1310 15.7250 -3.2290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5050 15.6690 -4.6100 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0570 16.8850 -5.3200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1850 18.1470 -5.6910 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4200 19.3670 -6.3010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8520 18.5940 -4.4500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2760 17.6340 -6.7710 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0510 19.9440 -7.6940 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4300 20.5590 -8.1950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0940 20.8980 -7.6840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0700 18.7030 -8.7060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 2 0\n 9 12 1 6\n 10 13 1 0\n 13 14 1 0\n 13 15 2 0\n 13 16 1 0\nM END\n","name":"5cb3_0_A_γ-6woj_D_0_D_β","smiles":"O=P(O)(O)O[P@@](=O)(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5890,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.057928,"runtime":30.26469,"comRMSD":0.484299,"∆∆G":-10.236608,"N_constrained_atoms":16,"LE":-0.639788,"%Rank":2.124008,"∆G_bound":-9.17868,"N_hits":2,"N_unconstrained_atoms":0,"_id":3912},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3913,"sdf_info":"6woj_C_0_C_α-6woj_A_0_A_β\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.5800 21.4900 -7.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3590 20.2370 -7.6390 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2080 19.1060 -6.5180 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8210 21.8720 -7.9890 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9700 20.8550 -7.8700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8740 19.2810 -8.8140 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9360 21.1470 -7.4670 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2950 23.3420 -7.8300 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.1400 23.7940 -8.8990 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3670 18.3300 -5.7570 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3960 21.8380 -6.2990 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0870 23.3330 -6.5080 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.7790 21.6090 -6.0800 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3300 24.0620 -6.6210 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7470 16.8940 -5.4270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9350 19.0310 -4.5900 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4620 17.9430 -6.8580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 4 8 1 0\n 8 9 1 6\n 3 10 1 0\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 11 13 1 6\n 12 14 1 6\n 10 15 1 0\n 10 16 2 0\n 10 17 1 0\nM END\n","name":"6woj_C_0_C_α-6woj_A_0_A_β","smiles":"O=P(O)(O)O[P@@](=O)(O)C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5891,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.703844,"runtime":38.096411,"comRMSD":0.624503,"∆∆G":-14.85889,"N_constrained_atoms":17,"LE":-0.874052,"%Rank":2.145462,"∆G_bound":-13.155046,"N_hits":2,"N_unconstrained_atoms":0,"_id":3913},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3914,"sdf_info":"EU0960_0_A_α-5cms_K_10_K_γ\n RDKit 3D\n\n 25 28 0 0 0 0 0 0 0 0999 V2000\n -2.3830 9.9300 -4.9910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2170 10.3000 -5.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8500 9.4960 -6.9410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4060 11.3620 -5.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8960 8.8390 -7.7430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6000 12.3090 -4.6470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5980 11.2630 -6.8190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0900 10.2710 -7.6890 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6190 11.9190 -6.8790 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5030 12.0610 -3.3190 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8230 9.6440 -8.7360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4960 13.7710 -4.7410 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6930 10.6420 -3.1950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1430 12.8630 -2.1810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7930 12.9440 -4.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2450 10.3480 -9.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1450 8.2820 -8.6570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9690 14.6980 -3.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9940 14.0850 -4.9110 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9640 9.7130 -10.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8660 7.6460 -9.6740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1790 15.5100 -3.2690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0690 15.5120 -4.4030 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6290 16.6010 -5.3610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2770 8.3620 -10.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 3 8 1 0\n 7 8 1 0\n 7 9 2 0\n 10 6 1 0\n 8 11 1 0\n 6 12 1 0\n 10 13 2 0\n 10 14 2 0\n 10 15 1 0\n 11 16 2 0\n 11 17 1 0\n 12 18 1 1\n 12 19 1 0\n 19 15 1 1\n 16 20 1 0\n 17 21 2 0\n 18 22 1 0\n 19 23 1 0\n 22 23 1 0\n 23 24 1 6\n 20 25 2 0\n 21 25 1 0\nM END\n","name":"EU0960_0_A_α-5cms_K_10_K_γ","smiles":"Cc1c(N2[C@H]3CO[C@H](C)[C@H]3CS2(=O)=O)c(=O)n(-c2ccccc2)n1C","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5892,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.220578,"runtime":28.478663,"comRMSD":0.480905,"∆∆G":-7.446016,"N_constrained_atoms":25,"LE":-0.297841,"%Rank":2.166917,"∆G_bound":-6.225438,"N_hits":2,"N_unconstrained_atoms":0,"_id":3914},"text_scores":{"smiles":"Cc1c(N2C3COC(C)C3CS2(=O)=O)c(=O)n(-c2ccccc2)n1C","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3915,"sdf_info":"5CMS_0_H_γ-6woj_A_0_A_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.8630 12.8380 -4.0110 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5680 13.3800 -3.8570 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4420 14.3250 -2.6570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1620 14.2490 -5.0370 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2590 14.0950 -5.1720 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0360 15.6050 -3.1660 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5600 15.6180 -4.5020 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0040 16.8190 -5.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1570 18.1260 -5.6290 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2160 19.1880 -6.2850 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8030 18.7200 -4.4350 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2450 17.6380 -6.7160 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0010 19.8540 -7.6580 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4510 20.3990 -8.0340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0840 20.8720 -7.6870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1470 18.6380 -8.6900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 2 0\n 9 12 1 6\n 10 13 1 0\n 13 14 1 0\n 13 15 2 0\n 13 16 1 0\nM END\n","name":"5CMS_0_H_γ-6woj_A_0_A_β","smiles":"O=P(O)(O)O[P@@](=O)(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5890,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.057928,"runtime":29.046967,"comRMSD":0.488712,"∆∆G":-10.337805,"N_constrained_atoms":16,"LE":-0.646113,"%Rank":2.188372,"∆G_bound":-9.279877,"N_hits":2,"N_unconstrained_atoms":0,"_id":3915},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3916,"sdf_info":"x0727_0_A_α-EU0844_0_A_α\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n 0.1090 11.4850 -5.5980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8210 12.4030 -4.7110 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3570 13.8620 -4.8620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6890 11.1340 -6.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6510 11.7360 -7.1880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7110 11.9070 -3.2660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0780 9.9400 -7.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1150 10.8860 -2.9420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3380 12.6950 -2.3620 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0370 14.1700 -4.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2220 10.3270 -8.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2740 8.7600 -6.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9420 14.7560 -2.8630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1430 9.1310 -8.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7800 8.5800 -6.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1670 15.5990 -2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3190 14.7780 -2.2630 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9610 14.8400 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3530 14.6880 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3580 15.0340 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1620 14.7340 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1430 15.0810 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5020 14.5930 -0.1040 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5370 14.9380 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3520 15.0040 2.3830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2810 14.6710 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7570 14.5240 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7350 14.8820 2.2770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5280 15.0030 3.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5780 15.6440 3.4940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0180 14.4000 4.6380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4060 14.8730 5.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 4 7 1 0\n 6 8 2 0\n 6 9 1 0\n 3 10 1 0\n 7 11 1 0\n 7 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 1 0\n 14 15 1 0\n 13 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 19 21 1 0\n 20 22 2 0\n 21 23 2 0\n 21 24 1 0\n 22 24 1 0\n 24 25 2 0\n 23 26 1 0\n 26 27 1 0\n 25 28 1 0\n 26 28 2 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 32 1 0\nM END\n","name":"x0727_0_A_α-EU0844_0_A_α","smiles":"CNC(=O)c1cc2ccc(OCCCC[C@H](NC(=O)C3CCCC3)C(=O)O)cc2nc1C","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5350,"computed_set":"netFPt9","computed_inspirations":[27405],"numerical_scores":{"∆G_unbound":0.37544,"runtime":64.155825,"comRMSD":0.229412,"∆∆G":-6.444238,"N_constrained_atoms":29,"LE":-0.201382,"%Rank":2.209826,"∆G_bound":-6.068798,"N_hits":2,"N_unconstrained_atoms":3,"_id":3916},"text_scores":{"smiles":"CNC(=O)c1cc2ccc(OCCCC[C@H](NC(=O)C3CCCC3)C(=O)O)cc2nc1C","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3917,"sdf_info":"x0421_0_A_α-x0465_0_A_α\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n -3.6740 15.1610 -2.8370 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8390 14.9110 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5840 14.7210 -2.0140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5100 14.8980 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6030 14.4490 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8910 15.0480 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8700 14.7280 -0.2820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6980 13.8550 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8840 14.9620 1.6800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0540 14.7680 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5830 12.4220 -1.7530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4330 14.6080 1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6060 11.9100 -2.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6970 14.6420 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2350 13.3520 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7430 12.4710 -4.3730 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4650 10.5680 -2.9040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1120 13.1520 -4.5140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6350 11.5030 -5.4170 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5000 10.7780 -5.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6430 9.7320 -6.5850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6190 11.1480 -4.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3750 9.3140 -7.3540 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8580 9.0700 -6.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8420 10.4860 -5.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9600 9.4460 -5.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 2 4 1 0\n 3 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 6 9 1 0\n 7 10 2 0\n 9 10 1 0\n 8 11 1 0\n 10 12 1 0\n 11 13 2 3\n 12 14 1 0\n 12 15 1 0\n 14 15 1 0\n 13 16 1 0\n 13 17 1 0\n 16 18 1 1\n 16 19 1 0\n 19 20 1 0\n 20 21 2 0\n 20 22 1 0\n 21 23 1 0\n 21 24 1 0\n 22 25 2 0\n 24 26 2 0\n 25 26 1 0\nM END\n","name":"x0421_0_A_α-x0465_0_A_α","smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCN=C(N)c1c[nH]c(C2CC2)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5747,"computed_set":"netFPt9","computed_inspirations":[27374,27378],"numerical_scores":{"∆G_unbound":1.139924,"runtime":49.776658,"comRMSD":0.252527,"∆∆G":-7.395883,"N_constrained_atoms":24,"LE":-0.284457,"%Rank":2.231281,"∆G_bound":-6.255959,"N_hits":2,"N_unconstrained_atoms":2,"_id":3917},"text_scores":{"smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCN=C(N)c1c[nH]c(C2CC2)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3918,"sdf_info":"5CB5_0_E_γ-6WOJ_0_C_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -0.7670 12.3730 -4.0260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0680 13.7260 -4.1190 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7270 14.5140 -2.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2180 14.4230 -5.1300 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1070 14.0400 -4.9020 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1590 15.7200 -3.3270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5570 15.7710 -4.6470 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0750 17.0230 -5.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4130 18.0920 -5.7170 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6720 19.3610 -6.1310 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9150 19.0910 -4.4640 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3370 18.0800 -7.0300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1020 19.6540 -7.4880 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0310 20.5080 -8.0690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1410 20.9790 -7.6080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0700 18.5450 -8.7000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\nM CHG 2 11 -1 15 -1\nM END\n","name":"5CB5_0_E_γ-6WOJ_0_C_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5888,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.683631,"runtime":27.429589,"comRMSD":0.427994,"∆∆G":-8.320445,"N_constrained_atoms":16,"LE":-0.520028,"%Rank":2.252735,"∆G_bound":-7.636813,"N_hits":2,"N_unconstrained_atoms":0,"_id":3918},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3919,"sdf_info":"x0852_0_B_α-x0104_0_A_β\n RDKit 3D\n\n 19 20 0 0 0 0 0 0 0 0999 V2000\n -9.6160 17.3370 7.3340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4480 16.9190 6.2630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2680 16.4810 4.9130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2170 15.6260 4.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1800 16.9320 3.9520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2910 15.1420 5.4260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0850 15.2430 3.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0390 16.5320 2.6300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.2380 17.1160 1.2940 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0500 14.4300 2.6760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0120 15.7030 2.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4400 14.5480 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0460 14.6360 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1960 14.5910 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4130 14.7560 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5900 14.7170 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2160 14.7950 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7060 14.9190 -2.3390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2920 15.0080 -2.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 2 0\n 8 9 1 0\n 7 10 1 0\n 7 11 2 0\n 8 11 1 0\n 10 12 1 0\n 12 13 2 0\n 12 14 1 0\n 13 15 1 0\n 14 16 2 0\n 15 17 2 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\nM END\n","name":"x0852_0_B_α-x0104_0_A_β","smiles":"COc1ccc(Nc2cc(Br)cc(C#N)c2O)cn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5629,"computed_set":"netFPt9","computed_inspirations":[27422,27354],"numerical_scores":{"∆G_unbound":0.020808,"runtime":29.366146,"comRMSD":0.427856,"∆∆G":-7.407744,"N_constrained_atoms":19,"LE":-0.389881,"%Rank":2.27419,"∆G_bound":-7.386937,"N_hits":2,"N_unconstrained_atoms":0,"_id":3919},"text_scores":{"smiles":"COc1ccc(Nc2cc(Br)cc(C#N)c2O)cn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3920,"sdf_info":"x1015_0_A_α-x0722_0_A_α\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n -1.1840 14.2880 -4.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0690 13.4190 -3.9770 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2040 11.9830 -3.9780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7650 13.3790 -2.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6980 14.1310 -1.6170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5140 11.3980 -2.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4800 12.2880 -2.6380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5860 11.2700 -5.1210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3640 10.3440 -2.3280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2040 15.2040 -1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0040 11.5290 -6.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5560 10.2710 -5.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6180 14.5820 -1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3850 10.8040 -7.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9430 9.5430 -6.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3570 9.8090 -7.3840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2570 14.8030 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8430 8.9060 -8.7600 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5370 15.2160 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5820 14.6210 0.8320 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2260 14.2030 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7170 15.5610 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3180 14.8880 1.8830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4800 15.2600 1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4950 15.6660 2.3350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9740 14.7260 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0970 15.1670 -0.8740 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8510 13.4500 -0.1770 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 3 8 1 0\n 6 9 2 0\n 5 10 1 0\n 8 11 2 0\n 8 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 2 0\n 14 16 2 0\n 15 16 1 0\n 13 17 1 0\n 16 18 1 0\n 17 19 2 0\n 17 20 1 0\n 20 21 1 0\n 19 22 1 0\n 20 23 1 0\n 19 24 1 0\n 23 24 2 0\n 24 25 1 0\n 22 26 1 0\n 26 27 2 0\n 26 28 1 0\nM END\n","name":"x1015_0_A_α-x0722_0_A_α","smiles":"Cc1nn(C)c(CCN=C2NC(=O)N(c3ccc(Cl)cc3)[C@H]2C)c1CC(N)=O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5499,"computed_set":"netFPt9","computed_inspirations":[27454,27403],"numerical_scores":{"∆G_unbound":1.70761,"runtime":72.124899,"comRMSD":0.423172,"∆∆G":-8.487456,"N_constrained_atoms":27,"LE":-0.303123,"%Rank":2.295645,"∆G_bound":-6.779846,"N_hits":2,"N_unconstrained_atoms":1,"_id":3920},"text_scores":{"smiles":"Cc1nn(C)c(CCN=C2NC(=O)N(c3ccc(Cl)cc3)C2C)c1CC(N)=O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3921,"sdf_info":"MAC-102_0_A_α-x0299_0_A_α\n RDKit 3D\n\n 31 34 0 0 0 0 0 0 0 0999 V2000\n 15.8400 -1.1650 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6760 -0.5030 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8140 -0.0620 2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4460 -0.3260 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3560 0.2810 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7220 0.5330 2.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7320 0.4880 -0.0110 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5070 0.7070 2.2370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5820 1.0720 4.2500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5580 1.0730 5.1250 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5740 1.3250 3.0730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1120 1.5670 4.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5550 2.0560 5.2830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3280 1.6170 6.4800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.6380 1.9670 7.2450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3240 2.9260 8.3800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7880 2.4600 9.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5510 4.3020 8.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1990 5.1970 9.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4510 3.3310 10.6360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2910 6.5840 9.2940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6620 4.6970 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4300 5.8110 11.1900 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8150 6.9210 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6900 8.3080 10.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1560 8.2540 12.3260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8950 8.4180 13.4590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.0830 8.7180 13.3650 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1920 8.2160 14.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0830 7.5580 15.8420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8910 8.5650 16.6460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 8 2 0\n 6 9 1 0\n 9 10 2 3\n 8 11 1 0\n 9 12 1 0\n 11 12 1 0\n 12 13 2 0\n 10 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 2 0\n 17 20 1 0\n 19 21 1 0\n 19 22 1 0\n 20 22 2 0\n 22 23 1 0\n 21 24 2 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 2 0\n 27 29 1 0\n 29 30 1 0\n 30 31 1 0\nM END\n","name":"MAC-102_0_A_α-x0299_0_A_α","smiles":"CCCC(=O)NCc1nc2cc(CCN=C3C(=O)Nc4c(Br)cc(C)cc43)ccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5404,"computed_set":"netFPt9","computed_inspirations":[27368],"numerical_scores":{"∆G_unbound":0.558598,"runtime":54.130906,"comRMSD":0.292366,"∆∆G":-4.473645,"N_constrained_atoms":29,"LE":-0.144311,"%Rank":2.317099,"∆G_bound":-3.915047,"N_hits":2,"N_unconstrained_atoms":2,"_id":3921},"text_scores":{"smiles":"CCCC(=O)NCc1nc2cc(CCN=C3C(=O)Nc4c(Br)cc(C)cc43)ccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3922,"sdf_info":"x0689_0_A_α-x0587_0_A_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -3.2720 15.3440 1.5730 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5290 14.3220 0.8800 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3120 14.2930 1.6500 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4030 14.4220 -0.5810 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1510 14.3050 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2610 15.0300 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3550 15.2540 -1.2080 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0640 14.5880 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5910 14.5450 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2920 13.2870 -1.9430 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0860 15.1810 -2.6040 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6010 14.6060 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9350 14.5500 -0.6100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1260 14.7190 0.9330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7920 14.6290 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0280 14.7920 1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3870 14.7580 1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3040 14.8710 2.8980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7680 15.0620 4.1440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5150 14.8170 2.7320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 3 6 1 0\n 4 7 1 0\n 5 8 2 0\n 6 8 1 0\n 7 9 1 0\n 9 10 1 0\n 9 11 1 0\n 9 12 1 0\n 12 13 2 0\n 12 14 1 0\n 13 15 1 0\n 14 16 2 0\n 15 17 2 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 20 2 0\nM END\n","name":"x0689_0_A_α-x0587_0_A_α","smiles":"NC(=O)c1cnc(C(F)(F)ON2C=CCN[C@H]2N)nc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5635,"computed_set":"netFPt9","computed_inspirations":[27401,27387],"numerical_scores":{"∆G_unbound":2.698055,"runtime":33.030467,"comRMSD":0.337124,"∆∆G":-3.287632,"N_constrained_atoms":20,"LE":-0.164382,"%Rank":2.338554,"∆G_bound":-0.589577,"N_hits":2,"N_unconstrained_atoms":0,"_id":3922},"text_scores":{"smiles":"NC(=O)c1cnc(C(F)(F)ON2C=CCNC2N)nc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3923,"sdf_info":"x0852_0_B_α-x0969_0_A_α\n RDKit 3D\n\n 20 22 0 0 0 0 0 0 0 0999 V2000\n -9.5900 17.3170 7.3410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3990 16.9090 6.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2300 16.4690 4.9170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1950 15.6010 4.5070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1460 16.9390 3.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3030 15.1370 5.4410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0860 15.2200 3.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0370 16.5510 2.6460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.2500 17.1620 1.3360 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0670 14.3760 2.5970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0250 15.7070 2.2390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6910 14.5290 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5610 14.4730 0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4210 14.7650 0.7140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9300 14.6600 -0.9100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6590 14.8320 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1400 14.9210 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5640 15.0560 -1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0990 15.1270 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3350 15.1890 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 2 0\n 8 9 1 0\n 7 10 1 0\n 7 11 2 0\n 8 11 1 0\n 10 12 1 0\n 12 13 2 0\n 12 14 1 0\n 13 15 1 0\n 14 16 1 0\n 15 16 2 0\n 14 17 1 0\n 16 18 1 0\n 17 19 2 0\n 18 20 2 0\n 19 20 1 0\nM END\n","name":"x0852_0_B_α-x0969_0_A_α","smiles":"N#Cc1cc(Br)cc(Nc2nnc3ccccn23)c1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5636,"computed_set":"netFPt9","computed_inspirations":[27422,27452],"numerical_scores":{"∆G_unbound":0.20527,"runtime":27.246501,"comRMSD":0.450918,"∆∆G":-7.832301,"N_constrained_atoms":20,"LE":-0.391615,"%Rank":2.360009,"∆G_bound":-7.627031,"N_hits":2,"N_unconstrained_atoms":0,"_id":3923},"text_scores":{"smiles":"N#Cc1cc(Br)cc(Nc2nnc3ccccn23)c1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3924,"sdf_info":"x0926_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n -6.7930 15.0360 -0.4570 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5690 15.1160 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8740 14.9650 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7880 15.3380 -1.4490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3970 15.4910 -1.3580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4380 15.3610 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6880 15.6500 -2.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7980 15.6000 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3410 14.2970 -3.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2370 14.4080 -4.3150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0570 13.6460 -3.9790 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0720 12.1960 -3.9350 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5040 13.9200 -2.5480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6250 15.0160 -2.0200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3150 11.6910 -2.6860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7580 12.7390 -1.9390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4780 11.4130 -5.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2890 10.5300 -2.2760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0870 11.6110 -6.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4530 10.4180 -4.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3120 10.8370 -7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8520 9.6390 -5.9910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2810 9.8520 -7.2370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7750 8.8950 -8.5770 Cl 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 4 5 1 0\n 3 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 8 2 0\n 7 9 1 0\n 9 10 1 0\n 11 10 1 1\n 11 12 1 0\n 11 13 1 0\n 13 14 2 0\n 12 15 1 0\n 13 16 1 0\n 15 16 1 0\n 12 17 1 0\n 15 18 2 0\n 17 19 2 0\n 17 20 1 0\n 19 21 1 0\n 20 22 2 0\n 21 23 2 0\n 22 23 1 0\n 23 24 1 0\nM END\n","name":"x0926_0_A_α-x1015_0_A_α","smiles":"O=C1CC=CN(CCC[C@H]2C(=O)NC(=O)N2c2ccc(Cl)cc2)N1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5372,"computed_set":"netFPt9","computed_inspirations":[27439,27454],"numerical_scores":{"∆G_unbound":1.187616,"runtime":39.797344,"comRMSD":0.208877,"∆∆G":-6.949938,"N_constrained_atoms":22,"LE":-0.289581,"%Rank":2.381463,"∆G_bound":-5.762322,"N_hits":2,"N_unconstrained_atoms":2,"_id":3924},"text_scores":{"smiles":"O=C1CC=CN(CCCC2C(=O)NC(=O)N2c2ccc(Cl)cc2)N1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3925,"sdf_info":"x0091_0_B_α-x0796_0_B_α\n RDKit 3D\n\n 33 37 0 0 0 0 0 0 0 0999 V2000\n 12.7380 21.0810 13.6580 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1960 21.9880 14.6510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1610 19.7420 13.6030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6830 21.5430 12.7600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0480 20.8790 11.7960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1730 22.8020 13.0340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0140 18.7150 14.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5270 17.9780 15.2940 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3650 18.3650 14.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1610 23.4170 12.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5460 17.1370 15.6840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6370 17.3620 14.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.6210 23.1540 12.4330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.0460 24.4990 12.7520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7970 16.5060 15.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.4720 15.0280 14.9200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1300 14.5050 15.5070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9400 14.5290 14.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1500 13.2780 14.4140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8240 12.2230 13.5660 C 0 0 2 0 0 0 0 0 0 0 0 0\n 11.8460 12.7150 15.7500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0660 12.7670 12.8560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9640 11.4280 12.5260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2480 11.2020 14.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1110 11.2380 15.6300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7240 11.3600 12.5320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6980 10.7510 11.5640 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8230 11.6370 12.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0950 10.6440 11.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2100 11.5510 12.3720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8680 10.4570 11.8220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7440 9.5510 11.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.1370 9.4560 11.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 1 4 1 0\n 4 5 2 0\n 4 6 1 0\n 3 7 1 0\n 7 8 2 0\n 7 9 1 0\n 6 10 1 0\n 8 11 1 0\n 9 12 2 0\n 11 12 1 0\n 10 13 1 0\n 10 14 1 0\n 13 14 1 0\n 12 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 1 0\n 20 22 1 6\n 20 23 1 0\n 20 24 1 0\n 21 25 1 0\n 24 25 1 0\n 23 26 2 0\n 23 27 1 0\n 22 28 1 0\n 27 29 1 0\n 28 29 2 0\n 28 30 1 0\n 30 31 2 0\n 29 32 1 0\n 31 33 1 0\n 32 33 2 0\nM END\n","name":"x0091_0_B_α-x0796_0_B_α","smiles":"CN(Cc1cc(CCCCN2CCC[C@]23Cc2ccccc2NC3=O)on1)C(=O)NC1CC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5361,"computed_set":"netFPt9","computed_inspirations":[27353,27414],"numerical_scores":{"∆G_unbound":2.725033,"runtime":83.632802,"comRMSD":0.316525,"∆∆G":-10.598195,"N_constrained_atoms":30,"LE":-0.321157,"%Rank":2.402918,"∆G_bound":-7.873162,"N_hits":2,"N_unconstrained_atoms":3,"_id":3925},"text_scores":{"smiles":"CN(Cc1cc(CCCCN2CCCC23Cc2ccccc2NC3=O)on1)C(=O)NC1CC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3926,"sdf_info":"x0724_0_A_α-x0727_0_A_α\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n -8.5970 13.7950 4.2930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4860 13.9300 5.7400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3750 15.0810 3.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7290 14.8550 2.3100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3900 14.9300 2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3140 14.5260 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4150 14.4080 0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2150 14.6630 0.6770 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9770 14.6430 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7540 14.7480 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9720 14.5140 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5480 14.7160 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7630 14.4840 -2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5390 14.5800 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2370 14.5290 -2.2300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0460 14.3770 -1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3070 14.0920 -2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5440 12.6750 -2.3460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7920 11.9370 -3.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9380 12.3880 -4.6940 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0990 10.9860 -2.8930 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1640 11.4690 -5.5380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4650 13.8100 -4.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7010 11.1340 -6.7600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6440 11.7390 -7.1970 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0600 9.9510 -7.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2250 10.3340 -8.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3170 8.8150 -6.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1920 9.1770 -8.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8080 8.5700 -6.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 2 0\n 5 8 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 2 0\n 20 22 1 0\n 20 23 1 1\n 22 24 1 0\n 24 25 2 0\n 24 26 1 0\n 26 27 1 0\n 26 28 1 0\n 27 29 1 0\n 28 30 1 0\n 29 30 1 0\nM END\n","name":"x0724_0_A_α-x0727_0_A_α","smiles":"CNCc1cnn(-c2ccc(CCCOC(=O)[C@H](C)NC(=O)C3CCCC3)cc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5379,"computed_set":"netFPt9","computed_inspirations":[27404,27405],"numerical_scores":{"∆G_unbound":0.910409,"runtime":38.324416,"comRMSD":0.249677,"∆∆G":-9.586382,"N_constrained_atoms":27,"LE":-0.319546,"%Rank":2.424372,"∆G_bound":-8.675973,"N_hits":2,"N_unconstrained_atoms":3,"_id":3926},"text_scores":{"smiles":"CNCc1cnn(-c2ccc(CCCOC(=O)[C@H](C)NC(=O)C3CCCC3)cc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3927,"sdf_info":"x0628_0_A_α-x0685_0_A_α\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -0.8110 9.0500 -7.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8200 10.2810 -6.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8720 10.6310 -5.7030 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1990 11.1420 -6.4870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2360 12.0820 -5.6260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4870 11.7720 -5.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3010 12.5650 -4.1880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6260 13.2170 -5.3390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6680 12.9430 -4.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3620 14.0830 -4.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0730 12.2860 -3.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0190 14.6830 -3.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5940 11.1650 -2.9730 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1160 13.0810 -1.9670 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5590 14.9480 -2.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2120 14.9950 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4980 15.1640 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5810 14.8560 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1930 15.1810 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2750 14.8670 0.2380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5780 15.0270 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3430 15.0320 2.5340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7740 14.8050 2.5230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0930 13.4020 3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 6 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 1 0\n 7 10 1 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 12 15 3 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 17 19 1 0\n 18 20 2 0\n 19 21 2 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\nM END\n","name":"x0628_0_A_α-x0685_0_A_α","smiles":"CCNc1ccc(C#CCCc2nc(C)nn2CCC(=O)O)cn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5485,"computed_set":"netFPt9","computed_inspirations":[27393,30185],"numerical_scores":{"∆G_unbound":0.839223,"runtime":48.799167,"comRMSD":0.274052,"∆∆G":-3.553885,"N_constrained_atoms":23,"LE":-0.148079,"%Rank":2.445827,"∆G_bound":-2.714662,"N_hits":2,"N_unconstrained_atoms":1,"_id":3927},"text_scores":{"smiles":"CCNc1ccc(C#CCCc2nc(C)nn2CCC(=O)O)cn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3928,"sdf_info":"5cms_M_12_M_γ-6woj_D_0_D_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.7800 12.6520 -4.4340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5660 13.2860 -4.0820 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6910 14.2300 -2.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0430 14.1770 -5.1930 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3820 14.0210 -5.1680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2450 15.5270 -3.3040 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5450 15.5430 -4.7040 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0550 16.8000 -5.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1290 18.1240 -5.6610 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2810 19.2780 -6.2880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7830 18.6220 -4.4340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2340 17.6740 -6.7470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0390 19.9200 -7.6790 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4650 20.5140 -8.0790 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0810 20.9000 -7.6970 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0690 18.7050 -8.7250 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 2 0\n 9 12 1 6\n 10 13 1 0\n 13 14 1 0\n 13 15 2 0\n 13 16 1 0\nM END\n","name":"5cms_M_12_M_γ-6woj_D_0_D_β","smiles":"O=P(O)(O)O[P@@](=O)(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5890,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.057928,"runtime":47.644401,"comRMSD":0.503013,"∆∆G":-10.54569,"N_constrained_atoms":16,"LE":-0.659106,"%Rank":2.467282,"∆G_bound":-9.487762,"N_hits":2,"N_unconstrained_atoms":0,"_id":3928},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3929,"sdf_info":"x0438_0_A_α-x0727_0_A_α\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n -8.1750 15.5810 3.9200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3120 15.2880 2.5570 S 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5240 14.7410 3.1430 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6210 14.0180 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4250 16.5090 1.7690 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2850 14.3580 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0630 14.8270 -0.3570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1430 14.2440 1.5690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1520 14.6370 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6990 15.0110 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9190 15.4550 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7550 14.6960 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5280 15.5080 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9310 15.1320 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4180 15.1800 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6120 14.7800 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0130 13.3610 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8840 13.0810 -2.3280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6060 12.0130 -3.1370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8810 12.3560 -4.6180 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2000 10.9170 -2.7440 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1370 11.4470 -5.4910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5020 13.8040 -4.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7060 11.1260 -6.7050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6550 11.7440 -7.1310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1260 9.9520 -7.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1620 10.3170 -8.2350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2070 8.7260 -6.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1090 9.1290 -8.0260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7170 8.5890 -6.6510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 2 0\n 2 4 1 0\n 2 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 8 2 0\n 8 9 1 0\n 7 10 1 0\n 9 10 2 0\n 10 11 1 0\n 9 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 2 0\n 20 22 1 0\n 20 23 1 1\n 22 24 1 0\n 24 25 2 0\n 24 26 1 0\n 26 27 1 0\n 26 28 1 0\n 27 29 1 0\n 28 30 1 0\n 29 30 1 0\nM END\n","name":"x0438_0_A_α-x0727_0_A_α","smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCCCc1ccc2[nH]c(CS(C)(=O)=O)nc2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5346,"computed_set":"netFPt9","computed_inspirations":[27377,27405],"numerical_scores":{"∆G_unbound":0.810412,"runtime":74.996417,"comRMSD":0.234802,"∆∆G":-8.628586,"N_constrained_atoms":27,"LE":-0.28762,"%Rank":2.488736,"∆G_bound":-7.818175,"N_hits":2,"N_unconstrained_atoms":3,"_id":3929},"text_scores":{"smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCCCc1ccc2[nH]c(CS(C)(=O)=O)nc2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3930,"sdf_info":"x0592_0_A_α-x0766_0_A_α\n RDKit 3D\n\n 23 25 0 0 0 0 0 0 0 0999 V2000\n -2.9230 14.2200 1.3450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4270 15.1440 0.3390 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.9090 15.0550 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8550 14.8500 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7170 15.4930 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8290 14.5130 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5680 14.8310 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9920 14.4690 -2.2050 S 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0170 15.2420 -0.7840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0490 14.6470 0.4220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8060 14.2970 -3.3810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5390 14.5160 -2.9050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3000 14.2200 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3540 14.4330 -3.8120 C 0 0 2 0 0 0 0 0 0 0 0 0\n -8.1060 13.9920 2.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3320 13.0800 -4.0190 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7990 15.2860 -3.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3060 15.0170 3.1020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5060 12.2140 -2.7930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6190 13.4660 -4.7430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9920 14.8130 -4.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2460 12.5410 -1.8810 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1950 11.0630 -2.7580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 3 5 1 0\n 3 6 2 0\n 4 7 2 0\n 4 8 1 0\n 5 9 2 0\n 6 10 1 0\n 9 10 1 0\n 8 11 1 0\n 7 12 1 0\n 11 12 2 0\n 10 13 1 0\n 14 12 1 1\n 13 15 1 0\n 14 16 1 0\n 14 17 1 0\n 15 18 1 0\n 16 19 1 1\n 16 20 1 0\n 17 21 1 0\n 20 21 1 0\n 19 22 2 0\n 19 23 1 0\nM END\n","name":"x0592_0_A_α-x0766_0_A_α","smiles":"N[C@H](c1cnn(CCO)c1)c1cc([C@H]2CCC[C@H]2C(=O)O)cs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5643,"computed_set":"netFPt9","computed_inspirations":[27389,27411],"numerical_scores":{"∆G_unbound":1.629671,"runtime":36.215593,"comRMSD":0.461004,"∆∆G":-6.949498,"N_constrained_atoms":23,"LE":-0.302152,"%Rank":2.510191,"∆G_bound":-5.319827,"N_hits":2,"N_unconstrained_atoms":0,"_id":3930},"text_scores":{"generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan","smiles":"NC(c1cnn(CCO)c1)c1cc(C2CCCC2C(=O)O)cs1"}},{"id":3931,"sdf_info":"x0574_0_A_α-x0371_0_A_α\n RDKit 3D\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n 0.1100 13.9990 1.9920 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0020 14.2690 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1010 14.3130 1.9630 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1150 14.5700 -0.3630 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1460 14.5720 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8350 14.7550 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4640 14.6510 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8580 15.0350 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4980 14.9050 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1930 15.1040 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8260 14.9680 1.1260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0940 14.7790 2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3620 15.4130 3.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2810 15.8460 2.5100 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4180 15.4840 4.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9790 14.4080 5.4040 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8420 16.4580 5.5810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1130 14.6850 6.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6440 15.9370 6.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 5 6 2 0\n 5 7 1 0\n 6 8 1 0\n 7 9 2 0\n 8 10 2 0\n 9 10 1 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 1 0\n 15 17 2 0\n 16 18 1 0\n 17 19 1 0\n 18 19 2 0\nM END\n","name":"x0574_0_A_α-x0371_0_A_α","smiles":"Nc1nc2cc(OCC(=O)c3ccco3)ccc2s1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5644,"computed_set":"netFPt9","computed_inspirations":[27386,27371],"numerical_scores":{"∆G_unbound":0.243401,"runtime":30.512249,"comRMSD":0.469626,"∆∆G":-8.786484,"N_constrained_atoms":19,"LE":-0.462447,"%Rank":2.531646,"∆G_bound":-8.543083,"N_hits":2,"N_unconstrained_atoms":0,"_id":3931},"text_scores":{"smiles":"Nc1nc2cc(OCC(=O)c3ccco3)ccc2s1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3932,"sdf_info":"x0722_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n -4.4720 15.7370 2.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4730 15.3000 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3170 14.9150 1.8850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5340 15.2350 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7060 15.5850 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2590 14.7980 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5840 14.6210 0.8400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2340 14.1860 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6400 14.5580 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9410 14.7350 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0870 15.1460 -0.8320 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7470 13.4650 -0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2280 15.1860 -1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6750 14.1150 -1.6320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7230 13.4120 -2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0760 13.4220 -4.0320 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4640 12.3360 -2.6180 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2100 14.2450 -4.1580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2000 11.9880 -3.9980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5180 11.4230 -2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3770 10.3640 -2.3230 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5760 11.2700 -5.1420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0030 11.5170 -6.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5470 10.2690 -5.0380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3930 10.7780 -7.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9380 9.5310 -6.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3580 9.7880 -7.3840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8460 8.8710 -8.7540 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 2 0\n 3 7 1 0\n 6 7 1 0\n 7 8 1 0\n 6 9 1 0\n 5 10 1 0\n 10 11 2 0\n 10 12 1 0\n 9 13 1 0\n 13 14 1 0\n 14 15 2 3\n 15 16 1 0\n 15 17 1 0\n 16 18 1 1\n 16 19 1 0\n 17 20 1 0\n 19 20 1 0\n 20 21 2 0\n 19 22 1 0\n 22 23 2 0\n 22 24 1 0\n 23 25 1 0\n 24 26 2 0\n 25 27 2 0\n 26 27 1 0\n 27 28 1 0\nM END\n","name":"x0722_0_A_α-x1015_0_A_α","smiles":"Cc1nn(C)c(CCN=C2NC(=O)N(c3ccc(Cl)cc3)[C@H]2C)c1CC(N)=O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5499,"computed_set":"netFPt9","computed_inspirations":[27403,27454],"numerical_scores":{"∆G_unbound":1.140737,"runtime":60.110446,"comRMSD":0.420031,"∆∆G":-8.004911,"N_constrained_atoms":27,"LE":-0.28589,"%Rank":2.5531,"∆G_bound":-6.864173,"N_hits":2,"N_unconstrained_atoms":1,"_id":3932},"text_scores":{"smiles":"Cc1nn(C)c(CCN=C2NC(=O)N(c3ccc(Cl)cc3)C2C)c1CC(N)=O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3933,"sdf_info":"x0421_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 27 30 0 0 0 0 0 0 0 0999 V2000\n -4.3450 15.3410 -2.9060 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3150 14.9310 -2.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1690 14.5750 -2.5220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6790 14.9030 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0000 14.6010 -3.9660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9010 14.9510 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0120 14.8070 -0.3530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5550 14.7440 -4.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7960 14.8730 1.4700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0500 14.7870 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3800 14.6720 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4180 13.6310 -3.9760 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.7050 14.6790 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1920 13.4100 1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1260 12.2700 -3.8640 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6970 13.9040 -2.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9180 14.9990 -2.0080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2640 11.7130 -2.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6650 12.7370 -1.8260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5000 11.4800 -4.9870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2760 10.5330 -2.2750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0740 11.6810 -6.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4580 10.4640 -4.8630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2990 10.8960 -7.3530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8350 9.6770 -5.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2530 9.8950 -7.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7220 8.9260 -8.5390 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 2 4 1 0\n 3 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 6 9 1 0\n 7 10 2 0\n 9 10 1 0\n 10 11 1 0\n 12 8 1 1\n 11 13 1 0\n 11 14 1 0\n 13 14 1 0\n 12 15 1 0\n 12 16 1 0\n 16 17 2 0\n 15 18 1 0\n 16 19 1 0\n 18 19 1 0\n 15 20 1 0\n 18 21 2 0\n 20 22 2 0\n 20 23 1 0\n 22 24 1 0\n 23 25 2 0\n 24 26 2 0\n 25 26 1 0\n 26 27 1 0\nM END\n","name":"x0421_0_A_α-x1015_0_A_α","smiles":"NC(=NCC[C@H]1C(=O)NC(=O)N1c1ccc(Cl)cc1)c1c[nH]c(C2CC2)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5506,"computed_set":"netFPt9","computed_inspirations":[27374,27454],"numerical_scores":{"∆G_unbound":1.095278,"runtime":41.898948,"comRMSD":0.362951,"∆∆G":-5.546934,"N_constrained_atoms":26,"LE":-0.205442,"%Rank":2.574555,"∆G_bound":-4.451656,"N_hits":2,"N_unconstrained_atoms":1,"_id":3933},"text_scores":{"smiles":"NC(=NCCC1C(=O)NC(=O)N1c1ccc(Cl)cc1)c1c[nH]c(C2CC2)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3934,"sdf_info":"x0962_2_B_α-x0574_0_A_α\n RDKit 3D\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n -10.6340 16.4250 0.8650 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9260 16.1270 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1100 15.7920 2.8370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3030 16.2660 4.1060 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0000 14.9740 2.9190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2770 14.1780 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3350 15.7320 4.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5520 14.9550 4.2150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7600 14.9420 0.7570 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4100 14.8830 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4480 14.6130 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0190 15.1130 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1010 14.5520 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6670 15.0590 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7130 14.7660 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0950 14.2840 1.9570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9650 14.2650 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9920 14.5960 -0.3160 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1240 13.9980 2.0600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 1 0\n 3 5 2 0\n 5 6 1 0\n 4 7 1 0\n 5 8 1 0\n 7 8 2 0\n 6 9 1 0\n 9 10 1 0\n 10 11 2 0\n 10 12 1 0\n 11 13 1 0\n 12 14 2 0\n 13 15 2 0\n 14 15 1 0\n 13 16 1 0\n 16 17 2 0\n 15 18 1 0\n 17 18 1 0\n 17 19 1 0\nM END\n","name":"x0962_2_B_α-x0574_0_A_α","smiles":"N#Cc1[nH]cnc1COc1ccc2sc(N)nc2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5647,"computed_set":"netFPt9","computed_inspirations":[27447,27386],"numerical_scores":{"∆G_unbound":0.723137,"runtime":28.47252,"comRMSD":0.444175,"∆∆G":-7.780112,"N_constrained_atoms":19,"LE":-0.40948,"%Rank":2.596009,"∆G_bound":-7.056975,"N_hits":2,"N_unconstrained_atoms":0,"_id":3934},"text_scores":{"smiles":"N#Cc1[nH]cnc1COc1ccc2sc(N)nc2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3935,"sdf_info":"x0805_0_A_β-x0662_0_A_β\n RDKit 3D\n\n 19 20 0 0 0 0 0 0 0 0999 V2000\n 0.2270 12.1680 -2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1040 10.8320 -2.6020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4370 12.6410 -1.3770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0570 12.9190 -3.7890 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4810 14.3480 -3.7390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3680 12.7820 -4.5650 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0740 12.2820 -5.8950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2130 13.9540 -4.6280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5760 15.3430 -3.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0580 11.3700 -5.9390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7670 15.2580 -4.2450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7560 11.1780 -5.0520 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0130 10.5850 -7.2000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8360 10.8510 -8.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9060 9.5360 -7.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7640 10.1030 -9.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9920 8.7740 -8.4480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5980 10.3960 -10.5390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1580 9.0610 -9.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 2 0\n 4 1 1 1\n 4 5 1 0\n 4 6 1 0\n 6 7 1 6\n 6 8 1 0\n 5 9 1 0\n 7 10 1 0\n 8 11 1 0\n 9 11 1 0\n 10 12 2 0\n 10 13 1 0\n 13 14 2 0\n 13 15 1 0\n 14 16 1 0\n 15 17 2 0\n 16 18 1 0\n 16 19 2 0\n 17 19 1 0\nM END\n","name":"x0805_0_A_β-x0662_0_A_β","smiles":"Nc1cccc(C(=O)O[C@H]2OCCC[C@@H]2C(=O)O)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5649,"computed_set":"netFPt9","computed_inspirations":[27416,27396],"numerical_scores":{"∆G_unbound":0.935988,"runtime":30.549691,"comRMSD":0.315706,"∆∆G":-2.870511,"N_constrained_atoms":19,"LE":-0.15108,"%Rank":2.617464,"∆G_bound":-1.934523,"N_hits":2,"N_unconstrained_atoms":0,"_id":3935},"text_scores":{"smiles":"Nc1cccc(C(=O)OC2OCCCC2C(=O)O)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3936,"sdf_info":"x0574_0_A_α-x0962_2_B_α\n RDKit 3D\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n 0.1240 14.0120 2.0800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9640 14.2690 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0940 14.2900 1.9680 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9930 14.5840 -0.3050 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1040 14.5490 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7150 14.7500 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4490 14.6130 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6710 15.0330 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4140 14.8740 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0230 15.0880 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7620 14.9380 0.7630 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2880 14.1700 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0080 14.9700 2.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1160 15.7890 2.8310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5600 14.9530 4.2160 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9290 16.1200 1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3090 16.2680 4.1010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3440 15.7340 4.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6420 16.4170 0.8620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 5 6 2 0\n 5 7 1 0\n 6 8 1 0\n 7 9 2 0\n 8 10 2 0\n 9 10 1 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 0\n 13 15 1 0\n 14 16 1 0\n 14 17 1 0\n 15 18 2 0\n 17 18 1 0\n 16 19 3 0\nM END\n","name":"x0574_0_A_α-x0962_2_B_α","smiles":"N#Cc1[nH]cnc1COc1ccc2sc(N)nc2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5647,"computed_set":"netFPt9","computed_inspirations":[27386,27447],"numerical_scores":{"∆G_unbound":0.709812,"runtime":29.959327,"comRMSD":0.44522,"∆∆G":-7.765332,"N_constrained_atoms":19,"LE":-0.408702,"%Rank":2.638919,"∆G_bound":-7.05552,"N_hits":2,"N_unconstrained_atoms":0,"_id":3936},"text_scores":{"smiles":"N#Cc1[nH]cnc1COc1ccc2sc(N)nc2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3937,"sdf_info":"x0592_0_A_α-x0465_0_A_α\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n -2.8770 14.8080 1.4030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2040 14.7300 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2860 14.6050 -0.8250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6320 14.8030 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8520 14.5320 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3720 15.1700 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6050 14.5150 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0230 14.8460 -1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6980 15.1140 -1.0860 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8080 14.7110 0.1960 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1000 14.5220 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2410 14.0020 -1.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9770 14.1060 2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8970 12.5930 -1.9830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1930 15.0360 3.0350 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7090 11.9740 -3.0910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7820 12.5230 -4.5340 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3980 10.6600 -2.9980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1730 13.1010 -4.7770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6150 11.4880 -5.5150 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5910 10.8490 -5.6300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6600 9.8150 -6.5780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7330 11.1470 -4.8860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4090 9.4940 -7.3210 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8300 9.0920 -6.7780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9120 10.4220 -5.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9630 9.3950 -6.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 4 7 2 0\n 5 8 1 0\n 6 9 2 0\n 7 10 1 0\n 9 10 1 0\n 10 11 1 0\n 8 12 1 0\n 11 13 1 0\n 12 14 1 0\n 13 15 1 0\n 14 16 2 3\n 16 17 1 0\n 16 18 1 0\n 17 19 1 6\n 17 20 1 0\n 20 21 1 0\n 21 22 2 0\n 21 23 1 0\n 22 24 1 0\n 22 25 1 0\n 23 26 2 0\n 25 27 2 0\n 26 27 1 0\nM END\n","name":"x0592_0_A_α-x0465_0_A_α","smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCCN=C(N)c1cnn(CCO)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5333,"computed_set":"netFPt9","computed_inspirations":[27389,27378],"numerical_scores":{"∆G_unbound":1.765339,"runtime":56.179798,"comRMSD":0.199499,"∆∆G":-9.918611,"N_constrained_atoms":24,"LE":-0.367356,"%Rank":2.660373,"∆G_bound":-8.153272,"N_hits":2,"N_unconstrained_atoms":3,"_id":3937},"text_scores":{"smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCCN=C(N)c1cnn(CCO)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3938,"sdf_info":"x0852_0_B_α-x0592_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -9.6700 17.7240 7.3840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4460 17.2660 6.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3060 16.6750 5.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4080 15.6390 4.8000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1200 17.1650 4.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6080 15.1490 5.8190 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3490 15.1180 3.5080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0360 16.6190 2.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.1110 17.2420 1.3410 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4930 14.1280 3.2410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1590 15.6050 2.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7580 13.3860 2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0060 14.2790 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7660 14.5960 0.1520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7580 15.0510 -1.1280 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5280 14.4780 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6310 14.8710 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4530 15.2160 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1920 14.9180 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6660 14.9440 1.0920 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4660 14.9230 -1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 2 0\n 8 9 1 0\n 7 10 1 0\n 7 11 2 0\n 8 11 1 0\n 10 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 16 1 0\n 16 17 2 0\n 15 18 2 0\n 17 18 1 0\n 17 19 1 0\n 19 20 1 0\n 19 21 2 0\nM END\n","name":"x0852_0_B_α-x0592_0_A_α","smiles":"N#Cc1cc(Br)cc(OCCn2cc(C(N)=O)cn2)c1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5652,"computed_set":"netFPt9","computed_inspirations":[27422,27389],"numerical_scores":{"∆G_unbound":1.260901,"runtime":27.172745,"comRMSD":0.415229,"∆∆G":-5.732613,"N_constrained_atoms":21,"LE":-0.272982,"%Rank":2.681828,"∆G_bound":-4.471712,"N_hits":2,"N_unconstrained_atoms":0,"_id":3938},"text_scores":{"smiles":"N#Cc1cc(Br)cc(OCCn2cc(C(N)=O)cn2)c1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3939,"sdf_info":"6YWK_0_E_α-5cms_K_10_K_γ\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n 1.1550 20.8930 -7.5410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0040 19.7710 -7.3970 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1050 19.0760 -5.9540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0730 18.7610 -8.6480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5630 20.6390 -7.3240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7520 21.6990 -8.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9430 17.9870 -5.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0840 16.8230 -5.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9020 22.6360 -8.3750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9510 23.6370 -7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2060 22.0260 -8.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7800 15.5950 -4.5580 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0060 23.3570 -6.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1100 21.8030 -7.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4450 15.5430 -3.1570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3770 14.2280 -5.1240 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3740 13.2330 -4.8330 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3490 22.9900 -6.6910 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5780 14.5550 -2.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8730 13.9090 -4.3230 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.6310 24.0250 -7.6560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1100 12.5090 -4.2240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7700 23.8660 -8.6850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0570 22.4970 -8.9770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 5 6 1 0\n 3 7 1 0\n 7 8 1 0\n 6 9 1 0\n 9 10 1 0\n 9 11 1 0\n 12 8 1 6\n 10 13 1 0\n 11 14 1 0\n 12 15 1 0\n 12 16 1 0\n 16 17 1 1\n 13 18 1 0\n 14 18 1 0\n 15 19 1 0\n 16 20 1 0\n 19 20 1 0\n 18 21 1 0\n 20 22 1 1\n 21 23 1 0\n 23 24 1 0\nM END\n","name":"6YWK_0_E_α-5cms_K_10_K_γ","smiles":"OCCN1CCN(CCS(O)(O)OCC[C@H]2OC[C@H](O)[C@@H]2O)CC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5881,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.297727,"runtime":43.724653,"comRMSD":0.444622,"∆∆G":-11.508388,"N_constrained_atoms":23,"LE":-0.479516,"%Rank":2.703283,"∆G_bound":-10.210661,"N_hits":2,"N_unconstrained_atoms":1,"_id":3939},"text_scores":{"smiles":"OCCN1CCN(CCS(O)(O)OCCC2OCC(O)C2O)CC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3940,"sdf_info":"5DUS_0_A_α-1vhu_0_A_α\n RDKit 3D\n\n 14 14 0 0 0 0 0 0 0 0999 V2000\n -2.0940 21.6890 -7.5330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0410 21.0210 -8.3850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0580 19.8540 -7.6300 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4320 21.9990 -8.2260 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.4010 21.1420 -7.5700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9340 23.4580 -8.0520 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.3700 24.0410 -9.2820 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1700 18.7970 -8.6480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6530 19.4730 -6.4150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2610 20.7020 -7.4300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9090 21.9530 -6.5330 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.1590 23.3010 -7.1700 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.1140 21.4310 -6.0340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3650 24.2990 -6.1710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 4 5 1 0\n 4 6 1 0\n 6 7 1 6\n 3 8 2 0\n 3 9 2 0\n 3 10 1 0\n 5 11 1 0\n 6 12 1 0\n 11 12 1 0\n 11 13 1 6\n 12 14 1 1\nM CHG 1 10 -1\nM END\n","name":"5DUS_0_A_α-1vhu_0_A_α","smiles":"O=S(=O)([O-])CC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5893,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.237053,"runtime":26.679547,"comRMSD":0.659667,"∆∆G":-14.830257,"N_constrained_atoms":14,"LE":-1.059304,"%Rank":2.724737,"∆G_bound":-13.593204,"N_hits":2,"N_unconstrained_atoms":0,"_id":3940},"text_scores":{"smiles":"O=S(=O)([O-])CCC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3941,"sdf_info":"x0253_0_A_α-x0724_0_A_α\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 0.3520 11.9720 -5.4020 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0440 11.6540 -6.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1620 12.1210 -6.6520 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9340 12.7700 -4.3210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7540 12.0610 -2.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4550 10.7430 -7.5570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9310 12.6410 -1.8650 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3850 10.7680 -3.0640 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5210 9.8260 -7.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8590 10.7830 -8.8990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3050 14.0430 -1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0930 8.9580 -8.0910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2930 9.9190 -9.8280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1400 7.9830 -7.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0930 14.7700 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6820 9.0070 -9.4270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1860 14.6230 -2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5150 14.6520 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5720 14.7560 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7230 14.5690 -2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7940 14.7710 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9510 14.5820 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9960 14.6790 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2440 14.6820 0.6850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4280 14.4280 0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4410 14.9300 2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7840 14.8400 2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3440 14.5260 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4650 15.0380 3.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4800 13.7980 4.3730 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5090 14.0360 5.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 4 5 1 0\n 2 6 1 0\n 5 7 2 3\n 5 8 1 0\n 6 9 2 0\n 6 10 1 0\n 7 11 1 0\n 9 12 1 0\n 10 13 2 0\n 12 14 1 0\n 11 15 1 0\n 12 16 2 0\n 13 16 1 0\n 15 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 19 21 1 0\n 20 22 2 0\n 21 23 2 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 24 26 1 0\n 26 27 2 0\n 25 28 2 0\n 27 28 1 0\n 27 29 1 0\n 29 30 1 0\n 30 31 1 0\nM END\n","name":"x0253_0_A_α-x0724_0_A_α","smiles":"CNCc1cnn(-c2ccc(CCCN=C(O)CNC(=O)c3cccc(C)c3)cc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5356,"computed_set":"netFPt9","computed_inspirations":[27364,27404],"numerical_scores":{"∆G_unbound":0.677063,"runtime":54.665924,"comRMSD":0.246032,"∆∆G":-7.72098,"N_constrained_atoms":28,"LE":-0.249064,"%Rank":2.746192,"∆G_bound":-7.043917,"N_hits":2,"N_unconstrained_atoms":3,"_id":3941},"text_scores":{"smiles":"CNCc1cnn(-c2ccc(CCCN=C(O)CNC(=O)c3cccc(C)c3)cc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3942,"sdf_info":"EU0960_0_A_α-5dus_0_A_β\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -2.2680 10.1480 -4.9330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1020 10.4220 -5.8230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7850 9.5480 -6.8930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2290 11.4480 -5.7670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8720 8.9050 -7.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2570 12.5210 -4.8000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7310 11.2540 -6.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1600 10.2670 -7.7010 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7750 11.8550 -6.9620 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7340 12.1980 -3.4020 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0690 13.8850 -5.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8570 9.6120 -8.7490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6900 10.7740 -3.1490 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3640 13.1010 -2.3390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3750 12.6740 -3.9500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2730 14.9770 -4.3010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2830 10.3100 -9.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1460 8.2430 -8.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2050 16.3850 -4.8980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9770 9.6650 -10.9180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8410 7.5970 -9.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1580 16.8020 -4.9070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2580 8.3060 -10.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5990 18.0810 -5.7840 P 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2440 18.7650 -6.2480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6110 17.7830 -6.8270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1140 19.1140 -4.6890 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1380 19.6560 -7.5480 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5840 20.2030 -7.9260 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9650 20.6710 -7.5320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0880 18.5740 -8.7030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 3 8 1 0\n 7 8 1 0\n 7 9 2 0\n 10 6 1 0\n 6 11 1 0\n 8 12 1 0\n 10 13 2 0\n 10 14 2 0\n 10 15 1 0\n 11 16 1 0\n 12 17 2 0\n 12 18 1 0\n 16 19 1 0\n 17 20 1 0\n 18 21 2 0\n 19 22 1 0\n 20 23 2 0\n 21 23 1 0\n 22 24 1 0\n 24 25 1 0\n 24 26 2 0\n 24 27 1 1\n 25 28 1 0\n 28 29 1 0\n 28 30 2 0\n 28 31 1 0\nM END\n","name":"EU0960_0_A_α-5dus_0_A_β","smiles":"Cc1c(N(CCCO[P@@](=O)(O)OP(=O)(O)O)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5894,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.035295,"runtime":43.950851,"comRMSD":0.372927,"∆∆G":-15.566691,"N_constrained_atoms":28,"LE":-0.502151,"%Rank":2.767646,"∆G_bound":-14.531396,"N_hits":2,"N_unconstrained_atoms":3,"_id":3942},"text_scores":{"smiles":"Cc1c(N(CCCOP(=O)(O)OP(=O)(O)O)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3943,"sdf_info":"x0722_0_A_α-x0628_0_A_α\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n -4.3950 15.8450 2.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4360 15.3320 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2650 14.9380 1.8000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5650 15.2000 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7630 15.5570 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3270 14.6870 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6000 14.5590 0.7320 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2550 14.0890 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7800 14.3240 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9830 14.7020 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1360 15.0740 -0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7450 13.4620 -0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7940 14.5600 -2.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4870 13.7890 -4.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2960 12.2790 -3.9760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5160 11.5730 -5.0380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8470 10.4300 -5.6100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3260 12.0020 -5.5820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4700 13.1860 -5.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8330 10.1970 -6.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1170 11.1330 -6.5120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7910 9.0050 -7.3570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6290 12.9480 -4.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1810 12.2650 -3.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5040 11.2540 -2.9850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6130 12.9160 -1.9970 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 2 0\n 3 7 1 0\n 6 7 1 0\n 7 8 1 0\n 6 9 1 0\n 5 10 1 0\n 10 11 2 0\n 10 12 1 0\n 9 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 17 20 1 0\n 18 21 1 0\n 20 21 2 0\n 20 22 1 0\n 19 23 1 0\n 23 24 1 0\n 24 25 2 0\n 24 26 1 0\nM END\n","name":"x0722_0_A_α-x0628_0_A_α","smiles":"Cc1nc(CCCCc2c(CC(N)=O)c(C)nn2C)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5388,"computed_set":"netFPt9","computed_inspirations":[27403,27393],"numerical_scores":{"∆G_unbound":1.740482,"runtime":41.607143,"comRMSD":0.250105,"∆∆G":-6.515305,"N_constrained_atoms":24,"LE":-0.250589,"%Rank":2.789101,"∆G_bound":-4.774823,"N_hits":2,"N_unconstrained_atoms":2,"_id":3943},"text_scores":{"smiles":"Cc1nc(CCCCc2c(CC(N)=O)c(C)nn2C)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3944,"sdf_info":"5cb5_D_0_D_γ-x0421_0_A_α\n RDKit 3D\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n 0.0730 12.6710 -4.0740 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6430 13.9240 -4.0570 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2660 14.7710 -2.8410 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1440 14.7390 -5.2300 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7160 13.9510 -6.0390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2690 14.7300 -1.7870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0010 16.0980 -3.3460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5760 15.9430 -4.6390 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4010 17.2330 -5.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5580 14.8650 -1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3120 15.0930 -2.9140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3650 14.8050 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8840 14.7470 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7680 14.7930 -0.5560 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9790 14.6920 1.4960 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0780 14.7200 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4880 14.6600 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7340 14.6660 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2880 13.4000 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 1\n 3 7 1 0\n 4 8 1 0\n 7 8 1 0\n 8 9 1 6\n 6 10 2 3\n 10 11 1 0\n 10 12 1 0\n 12 13 2 0\n 12 14 1 0\n 13 15 1 0\n 14 16 2 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 19 1 0\n 18 19 1 0\nM END\n","name":"5cb5_D_0_D_γ-x0421_0_A_α","smiles":"C[C@H]1O[C@@H](N=C(N)c2c[nH]c(C3CC3)n2)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5409,"computed_set":"netFPt9","computed_inspirations":[27374],"numerical_scores":{"∆G_unbound":0.371731,"runtime":33.059514,"comRMSD":0.393466,"∆∆G":-5.601158,"N_constrained_atoms":19,"LE":-0.294798,"%Rank":2.810556,"∆G_bound":-5.229428,"N_hits":2,"N_unconstrained_atoms":0,"_id":3944},"text_scores":{"smiles":"CC1OC(N=C(N)c2c[nH]c(C3CC3)n2)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3945,"sdf_info":"x0837_0_A_α-x1012_0_A_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -7.4930 14.5730 0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2700 14.7550 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5370 14.7700 1.3770 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4950 14.9850 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1530 15.0940 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1060 14.3920 -1.0170 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1200 15.0310 -2.8290 I 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4540 14.9280 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5710 13.8650 -3.7370 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4160 14.5010 -5.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2380 13.9090 -2.9630 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0870 12.6920 -2.2330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8840 14.3360 -3.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6900 15.7790 -4.9820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2940 17.0540 -4.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1040 11.4490 -2.8340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3680 12.7630 -1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6800 15.6290 -4.6010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5190 18.2280 -4.7970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5320 17.1710 -4.6730 O 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 6 7 1 6\n 5 8 2 0\n 6 8 1 0\n 9 7 1 1\n 9 10 1 0\n 9 11 1 0\n 11 12 1 6\n 11 13 1 0\n 10 14 1 0\n 14 15 1 0\n 12 16 1 0\n 12 17 2 0\n 13 18 1 0\n 14 18 1 0\n 15 19 1 0\n 15 20 2 0\nM END\n","name":"x0837_0_A_α-x1012_0_A_α","smiles":"NC(=O)N1CC[C@H](C(=O)O)[C@@H](I[C@H]2C=CNC(=O)C2)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5748,"computed_set":"netFPt9","computed_inspirations":[27419,27453],"numerical_scores":{"∆G_unbound":1.71837,"runtime":30.227589,"comRMSD":0.456162,"∆∆G":-7.631673,"N_constrained_atoms":20,"LE":-0.381584,"%Rank":2.83201,"∆G_bound":-5.913303,"N_hits":2,"N_unconstrained_atoms":0,"_id":3945},"text_scores":{"smiles":"NC(=O)N1CCC(C(=O)O)C(IC2C=CNC(=O)C2)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3946,"sdf_info":"5CB5_0_E_δ-x0685_1_A_α\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n -3.9850 15.5270 2.0490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9100 15.4530 1.0900 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2860 14.7540 -0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7610 14.8450 1.6820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0040 14.4000 -1.0170 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.1220 15.5470 -1.1290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5410 15.0000 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2970 14.9000 -2.3680 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7340 15.0610 -2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6860 14.8010 -0.5390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4680 14.1410 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2160 12.7490 -1.2900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6820 12.0210 -2.6440 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2000 12.7610 -4.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2290 12.2870 -2.9760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3630 10.4410 -2.5840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3470 11.9230 -4.5800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0790 10.5070 -4.8680 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3580 10.0300 -6.2360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6440 8.6900 -6.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0140 11.1230 -7.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1660 8.7220 -7.7890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1960 10.6640 -8.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6900 9.2390 -8.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 3 5 1 0\n 3 6 1 6\n 4 7 1 0\n 5 8 1 6\n 6 9 1 0\n 8 9 1 0\n 5 10 1 0\n 7 10 1 0\n 10 11 1 0\n 11 12 1 0\n 13 12 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\n 14 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 1 0\n 20 22 1 0\n 21 23 1 0\n 22 24 1 0\n 23 24 1 0\nM END\n","name":"5CB5_0_E_δ-x0685_1_A_α","smiles":"N[C@H]1NCN(COS(O)(O)CCNC2CCCCC2)[C@@H]2NCN[C@H]12","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5500,"computed_set":"netFPt9","computed_inspirations":[30185],"numerical_scores":{"∆G_unbound":3.923378,"runtime":36.084127,"comRMSD":0.422008,"∆∆G":-10.220323,"N_constrained_atoms":23,"LE":-0.425847,"%Rank":2.853465,"∆G_bound":-6.296944,"N_hits":2,"N_unconstrained_atoms":1,"_id":3946},"text_scores":{"smiles":"NC1NCN(COS(O)(O)CCNC2CCCCC2)C2NCNC12","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3947,"sdf_info":"x0628_0_A_α-x0626_0_A_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n -0.7860 9.0170 -7.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8170 10.2130 -6.4250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8260 10.4480 -5.5290 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1320 11.1520 -6.4530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3030 12.0170 -5.5240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4820 11.5910 -4.9690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2250 12.3180 -3.9140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4670 13.2130 -5.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6300 12.9880 -4.2850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2090 12.3330 -2.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4440 11.3770 -2.9060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8250 12.9420 -1.9370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2200 14.1290 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2760 13.6930 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2420 14.7450 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6720 14.8040 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5970 14.7890 1.4200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1740 14.8650 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7870 14.8560 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8680 14.9310 -0.8370 S 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0050 14.8710 1.4490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1860 14.6790 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2240 14.8030 -0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4170 14.3290 1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6990 14.6690 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 6 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 2 0\n 17 19 2 0\n 18 20 1 0\n 19 20 1 0\n 19 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\nM END\n","name":"x0628_0_A_α-x0626_0_A_α","smiles":"CCC(=O)Nc1nc(CCCOC(=O)CCn2nc(C)nc2C)cs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5366,"computed_set":"netFPt9","computed_inspirations":[27393,27392],"numerical_scores":{"∆G_unbound":1.987885,"runtime":34.323043,"comRMSD":0.279843,"∆∆G":-8.938226,"N_constrained_atoms":23,"LE":-0.357529,"%Rank":2.87492,"∆G_bound":-6.950341,"N_hits":2,"N_unconstrained_atoms":2,"_id":3947},"text_scores":{"smiles":"CCC(=O)Nc1nc(CCCOC(=O)CCn2nc(C)nc2C)cs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3948,"sdf_info":"x0290_0_A_α-x0805_0_A_β\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n -7.7010 13.8150 0.8750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6040 14.9440 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5350 14.1220 1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3040 14.4480 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3750 14.4920 -0.3690 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0970 14.6900 1.4580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8180 14.6210 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7160 14.5900 1.6740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7540 14.5800 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5210 14.5330 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5260 14.5070 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5890 14.4550 -2.6670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3650 14.4890 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3480 14.2790 -3.5910 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8200 13.3960 -3.1190 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2890 15.6240 -3.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4220 12.2170 -2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6980 12.9890 -4.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6750 15.4150 -4.4580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2780 11.0600 -2.9820 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2350 12.2790 -1.1160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9150 14.1380 -5.0740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 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 2 0\n 7 9 1 0\n 8 10 1 0\n 9 11 2 0\n 11 12 1 0\n 10 13 2 0\n 11 13 1 0\n 14 12 1 1\n 14 15 1 0\n 14 16 1 0\n 15 17 1 6\n 15 18 1 0\n 16 19 1 0\n 17 20 1 0\n 17 21 2 0\n 18 22 1 0\n 19 22 1 0\nM END\n","name":"x0290_0_A_α-x0805_0_A_β","smiles":"CNCC(=O)Nc1cc(C[C@H]2CCOC[C@@H]2C(=O)O)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5663,"computed_set":"netFPt9","computed_inspirations":[27367,27416],"numerical_scores":{"∆G_unbound":2.597234,"runtime":41.639442,"comRMSD":0.503358,"∆∆G":-8.853239,"N_constrained_atoms":22,"LE":-0.40242,"%Rank":2.896374,"∆G_bound":-6.256005,"N_hits":2,"N_unconstrained_atoms":0,"_id":3948},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CC2CCOCC2C(=O)O)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3949,"sdf_info":"x0729_0_A_α-x0091_0_B_α\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 19.7960 25.4190 5.9190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.9040 26.9200 6.1700 C 0 0 1 0 0 0 0 0 0 0 0 0\n 20.2470 27.0930 7.6160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 20.9090 27.5410 5.1900 C 0 0 1 0 0 0 0 0 0 0 0 0\n 20.3040 27.7170 3.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.0030 27.1450 8.7990 S 0 0 0 0 0 0 0 0 0 0 0 0\n 21.6200 27.5740 7.9820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.5660 28.8090 5.7070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.7570 27.1210 8.0750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 19.8660 27.7770 2.7820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 19.3250 28.2510 9.6780 O 0 0 0 0 0 0 0 0 0 0 0 0\n 19.0910 25.6160 9.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.3190 28.5330 7.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.7600 25.3780 10.5230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2710 23.9110 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7000 23.4990 11.9480 C 0 0 2 0 0 0 0 0 0 0 0 0\n 15.2000 23.4730 12.2210 C 0 0 2 0 0 0 0 0 0 0 0 0\n 16.0730 24.5510 12.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5820 22.5430 13.1370 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7900 21.4790 12.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7910 21.0910 13.6280 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9690 20.9010 11.6760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1890 21.9360 14.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2800 19.7130 13.5310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1830 18.7490 14.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6830 17.7460 14.9870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6010 18.7220 14.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7750 17.0570 15.4920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9180 17.6460 15.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.1910 17.0420 15.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 6\n 3 6 1 0\n 3 7 1 0\n 4 8 1 0\n 6 9 2 0\n 5 10 3 0\n 6 11 2 0\n 6 12 1 0\n 7 13 1 0\n 8 13 1 0\n 12 14 1 0\n 14 15 1 0\n 16 15 1 6\n 16 17 1 0\n 16 18 1 0\n 17 18 1 0\n 17 19 1 1\n 19 20 1 0\n 20 21 1 0\n 20 22 2 0\n 21 23 1 0\n 21 24 1 0\n 24 25 1 0\n 25 26 2 0\n 25 27 1 0\n 26 28 1 0\n 27 29 2 0\n 28 29 1 0\n 29 30 1 0\nM END\n","name":"x0729_0_A_α-x0091_0_B_α","smiles":"Cc1cc(CN(C)C(=O)N[C@H]2C[C@@H]2CCCS(=O)(=O)N2CCC[C@H](C#N)[C@H]2C)no1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5417,"computed_set":"netFPt9","computed_inspirations":[27407,27353],"numerical_scores":{"∆G_unbound":1.940164,"runtime":35.125801,"comRMSD":0.364785,"∆∆G":-9.094138,"N_constrained_atoms":28,"LE":-0.303138,"%Rank":2.917829,"∆G_bound":-7.153975,"N_hits":2,"N_unconstrained_atoms":2,"_id":3949},"text_scores":{"smiles":"Cc1cc(CN(C)C(=O)NC2CC2CCCS(=O)(=O)N2CCCC(C#N)C2C)no1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3950,"sdf_info":"x0727_0_A_α-x0591_0_A_α\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 0.2410 11.4740 -5.5880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0950 12.2870 -4.7140 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8330 13.7670 -4.8860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7440 11.1130 -6.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6820 11.7080 -7.2450 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8340 11.8490 -3.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0820 9.9300 -7.5010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1640 10.8860 -2.9350 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4270 12.6400 -2.3640 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4090 14.1160 -4.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 10.3470 -8.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2430 8.7710 -6.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5810 13.8010 -4.9260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1390 9.1170 -8.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7260 8.4720 -6.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6170 14.8790 -5.0590 S 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5810 16.1920 -4.9410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3910 15.2260 -6.2230 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6460 14.8190 -3.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1290 14.7520 -2.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0100 14.8440 -3.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0130 14.7200 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8860 14.8180 -2.7870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4020 14.7580 -1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3550 14.7340 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8480 14.5700 0.9180 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5530 14.8560 -0.5690 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7550 14.5110 2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 4 7 1 0\n 6 8 2 0\n 6 9 1 0\n 3 10 1 0\n 7 11 1 0\n 7 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 1 0\n 14 15 1 0\n 13 16 2 0\n 16 17 1 1\n 16 18 2 0\n 16 19 1 0\n 19 20 2 0\n 19 21 1 0\n 20 22 1 0\n 21 23 2 0\n 22 24 2 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 25 27 2 0\n 26 28 1 0\nM END\n","name":"x0727_0_A_α-x0591_0_A_α","smiles":"CNC(=O)c1ccc([S@](N)(=O)=NCC[C@H](NC(=O)C2CCCC2)C(=O)O)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5749,"computed_set":"netFPt9","computed_inspirations":[27405,27388],"numerical_scores":{"∆G_unbound":0.841627,"runtime":39.992226,"comRMSD":0.36377,"∆∆G":-4.34961,"N_constrained_atoms":27,"LE":-0.155343,"%Rank":2.939283,"∆G_bound":-3.507983,"N_hits":2,"N_unconstrained_atoms":1,"_id":3950},"text_scores":{"smiles":"CNC(=O)c1ccc(S(N)(=O)=NCC[C@H](NC(=O)C2CCCC2)C(=O)O)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3951,"sdf_info":"x0724_0_A_α-x0864_0_A_α\n RDKit 3D\n\n 29 31 0 0 0 0 0 0 0 0999 V2000\n -8.6120 13.7860 4.3060 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4920 13.9250 5.7500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4000 15.0720 3.6480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7470 14.8580 2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4080 14.9370 2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3330 14.5360 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4380 14.4260 0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2390 14.6800 0.6930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0080 14.6670 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8030 14.7500 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9700 14.5730 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5780 14.7300 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7400 14.5540 -2.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5320 14.6290 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2110 14.5910 -2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0370 14.6910 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2900 14.0970 -1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0690 12.6660 -1.9590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7260 12.1060 -3.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4950 12.7380 -4.4270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5370 10.7690 -2.9920 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2110 11.8190 -5.3210 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3770 11.2070 -4.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4840 11.3840 -6.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5350 11.8950 -6.8060 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8890 10.1680 -5.5740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0920 10.2450 -7.1900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2240 9.6740 -6.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9980 8.2280 -7.6470 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 2 0\n 5 8 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 3\n 19 20 1 0\n 19 21 1 0\n 20 22 1 0\n 22 23 1 0\n 22 24 1 0\n 24 25 2 0\n 23 26 2 0\n 24 27 1 0\n 26 28 1 0\n 27 28 2 0\n 28 29 1 0\nM END\n","name":"x0724_0_A_α-x0864_0_A_α","smiles":"CNCc1cnn(-c2ccc(CCCN=C(O)Cn3ccc(Br)cc3=O)cc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5348,"computed_set":"netFPt9","computed_inspirations":[27404,27424],"numerical_scores":{"∆G_unbound":1.01795,"runtime":110.615653,"comRMSD":0.198996,"∆∆G":-7.09966,"N_constrained_atoms":26,"LE":-0.244816,"%Rank":2.960738,"∆G_bound":-6.08171,"N_hits":2,"N_unconstrained_atoms":3,"_id":3951},"text_scores":{"smiles":"CNCc1cnn(-c2ccc(CCCN=C(O)Cn3ccc(Br)cc3=O)cc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3952,"sdf_info":"x0421_0_A_α-x0727_0_A_α\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n -3.5890 15.1820 -2.7870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7970 14.8370 -1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5610 14.4830 -1.6470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4980 14.8720 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7240 14.3820 -2.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9220 15.0850 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8710 14.6830 -0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7400 14.2490 -2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9420 15.0180 1.6790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0880 14.7740 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2590 12.8970 -2.4430 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4800 14.6150 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6540 11.9960 -3.2680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7230 14.6570 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2990 13.3730 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9020 12.3290 -4.7510 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0120 11.0190 -2.8790 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1540 11.3870 -5.5830 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5040 13.7510 -5.1210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7170 11.0790 -6.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6510 11.7070 -7.2150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1060 9.8940 -7.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1950 10.2680 -8.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2340 8.7300 -6.5850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1700 9.1310 -7.9850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7370 8.5240 -6.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 2 4 1 0\n 3 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 6 9 1 0\n 7 10 2 0\n 9 10 1 0\n 8 11 1 0\n 10 12 1 0\n 11 13 1 0\n 12 14 1 0\n 12 15 1 0\n 14 15 1 0\n 13 16 1 0\n 13 17 2 0\n 16 18 1 0\n 16 19 1 1\n 18 20 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\n 22 24 1 0\n 23 25 1 0\n 24 26 1 0\n 25 26 1 0\nM END\n","name":"x0421_0_A_α-x0727_0_A_α","smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCCN=C(N)c1c[nH]c(C2CC2)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5750,"computed_set":"netFPt9","computed_inspirations":[27374,27405],"numerical_scores":{"∆G_unbound":0.818166,"runtime":67.606981,"comRMSD":0.249655,"∆∆G":-6.363349,"N_constrained_atoms":24,"LE":-0.244744,"%Rank":2.982193,"∆G_bound":-5.545183,"N_hits":2,"N_unconstrained_atoms":2,"_id":3952},"text_scores":{"smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCCN=C(N)c1c[nH]c(C2CC2)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3953,"sdf_info":"EU0342_0_A_α-x0471_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n 0.4580 14.8370 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9440 14.7440 -0.4250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8270 14.8470 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5080 14.6120 1.7880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2350 15.2840 0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2400 14.6970 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6100 14.9960 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5390 15.2810 0.8410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9180 14.8620 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0170 14.9930 -0.5090 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.4700 14.7260 1.7990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8300 16.0370 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9160 13.8810 -0.3890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3130 13.8140 1.0360 C 0 0 2 0 0 0 0 0 0 0 0 0\n -8.7850 14.2030 1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1820 13.9770 2.6900 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0630 14.9570 3.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2420 16.1470 3.4220 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7060 14.4170 5.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8860 13.6460 5.6410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2850 15.5510 5.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 5 3 1 1\n 5 6 1 0\n 5 7 1 0\n 6 8 1 0\n 7 9 2 0\n 8 10 1 0\n 9 10 1 0\n 8 11 1 0\n 10 12 1 6\n 10 13 1 0\n 11 14 1 0\n 13 14 1 0\n 14 15 1 6\n 15 16 1 0\n 16 17 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 19 21 1 0\nM END\n","name":"EU0342_0_A_α-x0471_0_A_α","smiles":"CNC(=O)[C@H]1C=C[C@@]2(O)N[C@H](CNC(=O)C(C)C)NN2C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5670,"computed_set":"netFPt9","computed_inspirations":[27380],"numerical_scores":{"∆G_unbound":0.949615,"runtime":29.916123,"comRMSD":0.436596,"∆∆G":-6.298733,"N_constrained_atoms":21,"LE":-0.29994,"%Rank":3.003647,"∆G_bound":-5.349118,"N_hits":2,"N_unconstrained_atoms":0,"_id":3953},"text_scores":{"smiles":"CNC(=O)C1C=CC2(O)NC(CNC(=O)C(C)C)NN2C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3954,"sdf_info":"x1012_0_A_α-x0837_0_A_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -0.1860 18.2900 -4.7830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1750 17.2690 -4.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3840 17.5690 -4.7740 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7410 15.9240 -4.8540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7490 14.9690 -4.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6840 15.5800 -4.7690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3330 14.3920 -3.1620 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0060 14.4310 -3.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0090 13.5850 -2.1730 I 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1560 13.5410 -3.5160 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1730 12.5720 -2.4240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9990 15.1640 -1.0780 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2600 11.2280 -2.7550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3840 12.8700 -1.2220 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5040 15.2760 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4830 15.0620 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2090 15.1580 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2150 14.8720 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4570 14.6990 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6000 14.8840 1.3430 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 5 7 1 0\n 6 8 1 0\n 7 9 1 6\n 7 10 1 0\n 8 10 1 0\n 10 11 1 1\n 12 9 1 1\n 11 13 1 0\n 11 14 2 0\n 12 15 1 0\n 12 16 1 0\n 15 17 2 0\n 16 18 1 0\n 18 19 2 0\n 17 20 1 0\n 18 20 1 0\nM END\n","name":"x1012_0_A_α-x0837_0_A_α","smiles":"NC(=O)N1CC[C@@H](C(=O)O)[C@H](I[C@@H]2C=CNC(=O)C2)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5671,"computed_set":"netFPt9","computed_inspirations":[27419,27453],"numerical_scores":{"∆G_unbound":1.139402,"runtime":33.079573,"comRMSD":0.477605,"∆∆G":-8.355392,"N_constrained_atoms":20,"LE":-0.41777,"%Rank":3.025102,"∆G_bound":-7.21599,"N_hits":2,"N_unconstrained_atoms":0,"_id":3954},"text_scores":{"smiles":"NC(=O)N1CCC(C(=O)O)C(IC2C=CNC(=O)C2)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3955,"sdf_info":"5cms_R_17_R_γ-EU0342_0_A_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n 0.2100 12.3970 -3.6930 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3640 13.6400 -4.1080 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5470 14.6470 -2.9550 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5810 14.3070 -5.1100 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6570 13.4260 -5.4300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6140 13.9840 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5050 15.6380 -3.0980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0230 15.6160 -4.4490 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5670 16.8570 -5.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8220 14.8890 -0.3530 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3800 15.2400 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8770 14.6460 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6420 14.5420 1.7450 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3200 14.5190 0.0450 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2570 15.2440 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5940 15.0270 -1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6240 15.0720 0.5720 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8470 15.3460 -1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9720 15.2050 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1400 15.2040 -1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 1\n 3 7 1 0\n 4 8 1 0\n 7 8 1 0\n 8 9 1 6\n 6 10 1 0\n 10 11 1 0\n 10 12 1 0\n 12 13 2 0\n 14 12 1 1\n 14 15 1 0\n 14 16 1 0\n 15 17 1 0\n 16 18 2 0\n 17 19 1 0\n 18 19 1 0\n 19 20 2 0\nM END\n","name":"5cms_R_17_R_γ-EU0342_0_A_α","smiles":"C[C@H]1O[C@H](CN(C)C(=O)[C@@H]2C=CC(=O)NC2)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5895,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.960796,"runtime":37.136092,"comRMSD":0.356909,"∆∆G":-9.508456,"N_constrained_atoms":19,"LE":-0.475423,"%Rank":3.046557,"∆G_bound":-8.54766,"N_hits":2,"N_unconstrained_atoms":1,"_id":3955},"text_scores":{"smiles":"CC1OC(CN(C)C(=O)C2C=CC(=O)NC2)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3956,"sdf_info":"6mea_B_0_B_β-6mea_A_0_A_β\n RDKit 3D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n -1.5290 20.3230 -8.0160 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0970 19.7330 -7.6230 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2830 18.8770 -6.3330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9850 20.7600 -7.5920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1180 18.6200 -8.7550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5850 18.1440 -5.8500 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0670 16.8000 -5.1750 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6190 17.9350 -6.8910 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0350 19.0500 -4.6340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 0\nM END\n","name":"6mea_B_0_B_β-6mea_A_0_A_β","smiles":"O=P(O)(O)OP(=O)(O)O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5896,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.687887,"runtime":24.411266,"comRMSD":0.488927,"∆∆G":-9.057177,"N_constrained_atoms":9,"LE":-1.006353,"%Rank":3.068011,"∆G_bound":-8.36929,"N_hits":2,"N_unconstrained_atoms":0,"_id":3956},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3957,"sdf_info":"x0837_0_A_α-x0628_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -7.5500 14.6850 0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2970 14.7230 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5790 14.7570 1.3540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6450 14.7350 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1780 14.8480 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2760 15.2700 -1.1380 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0270 14.8000 -2.8010 I 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5880 15.0800 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3000 12.9430 -3.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1300 12.0380 -3.6280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4410 11.5060 -4.8140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7800 10.3840 -5.4600 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3760 12.0230 -5.4440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4080 13.1970 -5.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9430 10.1960 -6.4720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0920 11.2020 -6.4560 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9850 9.0390 -7.4330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6040 12.9100 -4.3190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1900 12.3720 -2.9790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6700 11.2330 -2.9340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3710 13.1030 -1.8160 O 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 6 7 1 6\n 5 8 2 0\n 6 8 1 0\n 7 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 12 15 1 0\n 13 16 1 0\n 15 16 2 0\n 15 17 1 0\n 14 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\nM END\n","name":"x0837_0_A_α-x0628_0_A_α","smiles":"Cc1nc(CCI[C@@H]2C=CNC(=O)C2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5490,"computed_set":"netFPt9","computed_inspirations":[27393,27419],"numerical_scores":{"∆G_unbound":1.927471,"runtime":32.458974,"comRMSD":0.264513,"∆∆G":-4.93816,"N_constrained_atoms":20,"LE":-0.23515,"%Rank":3.089466,"∆G_bound":-3.010689,"N_hits":2,"N_unconstrained_atoms":1,"_id":3957},"text_scores":{"smiles":"Cc1nc(CCIC2C=CNC(=O)C2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3958,"sdf_info":"x0900_1_A_α-x0676_0_B_α\n RDKit 3D\n\n 20 22 0 0 0 0 0 0 0 0999 V2000\n -1.0450 10.1170 -9.9080 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9770 9.4880 -8.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1390 8.8370 -8.3710 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1160 9.2870 -7.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8810 7.8810 -9.1740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5370 8.3070 -6.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0640 8.6140 -6.9600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5710 8.4600 -10.3380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7200 7.9310 -10.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3270 6.8040 -9.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6850 8.1600 -11.6450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9500 7.7620 -11.2070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7640 7.0270 -10.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7360 9.2030 -12.6240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8680 6.4520 -9.3530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8210 10.2720 -12.6980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7640 9.2010 -13.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9320 11.2740 -13.6740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8760 10.1950 -14.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9590 11.2380 -14.6100 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 3 7 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 2 3\n 9 10 1 0\n 9 11 1 0\n 11 12 1 0\n 10 13 1 0\n 12 13 2 0\n 11 14 1 0\n 13 15 1 0\n 14 16 2 0\n 14 17 1 0\n 16 18 1 0\n 17 19 2 0\n 18 20 2 0\n 19 20 1 0\nM END\n","name":"x0900_1_A_α-x0676_0_B_α","smiles":"CC1=NN(c2ccccc2)C(=NCN2CCCC2=O)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5480,"computed_set":"netFPt9","computed_inspirations":[27397,27427],"numerical_scores":{"∆G_unbound":0.217468,"runtime":28.964974,"comRMSD":0.243234,"∆∆G":-4.863947,"N_constrained_atoms":19,"LE":-0.243197,"%Rank":3.11092,"∆G_bound":-4.646479,"N_hits":2,"N_unconstrained_atoms":1,"_id":3958},"text_scores":{"smiles":"CC1=NN(c2ccccc2)C(=NCN2CCCC2=O)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3959,"sdf_info":"4GVW_0_A_α-6woj_D_0_D_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -0.1210 19.1930 -6.2130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1830 19.9470 -7.6240 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8630 21.1680 -7.7080 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3450 18.3210 -5.6940 P 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1570 18.8730 -8.7610 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7880 20.5830 -8.0710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7060 16.8700 -5.5300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9640 18.8900 -4.4820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3820 18.0700 -6.8810 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0790 22.0130 -7.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5340 22.2160 -7.5300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7910 23.2070 -6.4750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1910 22.6340 -8.7770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2340 23.6060 -6.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6900 22.9020 -8.5820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9150 23.8990 -7.5770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 1 4 1 0\n 2 5 1 0\n 2 6 1 0\n 4 7 1 0\n 4 8 2 0\n 4 9 1 0\n 6 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 13 1 0\n 12 14 1 0\n 13 15 1 0\n 14 16 1 0\n 15 16 1 0\nM END\n","name":"4GVW_0_A_α-6woj_D_0_D_β","smiles":"O=P(O)(O)OS(O)(O)CCN1CCOCC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5889,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.572662,"runtime":30.368909,"comRMSD":0.524343,"∆∆G":-10.708979,"N_constrained_atoms":16,"LE":-0.669311,"%Rank":3.132375,"∆G_bound":-10.136317,"N_hits":2,"N_unconstrained_atoms":0,"_id":3959},"text_scores":{"smiles":"O=P(O)(O)OS(O)(O)CCN1CCOCC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3960,"sdf_info":"6WOJ_0_D_α-6woj_D_0_D_β\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.5850 21.5240 -7.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3590 20.2660 -7.6340 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2070 19.2200 -6.4440 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8140 21.8920 -8.0460 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9690 20.8760 -7.8840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8570 19.2260 -8.7510 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9360 21.1730 -7.5410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2990 23.3620 -7.9050 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.1510 23.7860 -8.9810 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3500 18.3720 -5.7420 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4070 21.8640 -6.3810 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0750 23.3530 -6.5690 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.7950 21.6320 -6.1890 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3000 24.1160 -6.6340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7060 16.9320 -5.5270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8930 18.9690 -4.5100 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4530 18.0810 -6.8600 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 4 8 1 0\n 8 9 1 6\n 3 10 1 0\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 11 13 1 6\n 12 14 1 6\n 10 15 1 0\n 10 16 2 0\n 10 17 1 0\nM END\n","name":"6WOJ_0_D_α-6woj_D_0_D_β","smiles":"O=P(O)(O)O[P@@](=O)(O)C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5891,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.703844,"runtime":37.404537,"comRMSD":0.649283,"∆∆G":-14.819121,"N_constrained_atoms":17,"LE":-0.871713,"%Rank":3.15383,"∆G_bound":-13.115276,"N_hits":2,"N_unconstrained_atoms":0,"_id":3960},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3961,"sdf_info":"5cb5_F_1_F_β-x0290_0_A_α\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -1.6520 20.3830 -8.2470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2890 19.6510 -7.8790 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4120 19.0410 -6.4410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1700 18.6690 -8.8840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7180 20.8760 -7.7710 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6470 18.1890 -5.9650 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0550 16.8530 -5.3160 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7000 17.9610 -6.9830 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1460 19.1030 -4.7690 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6290 16.8600 -3.9680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6280 16.0110 -3.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9680 14.8430 -2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2680 14.7650 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2310 14.6000 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5800 14.8520 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5470 14.5290 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8100 14.7700 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0890 14.8380 1.4600 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8050 14.6100 1.7870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2660 14.4890 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4520 14.4850 -0.3900 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3960 14.0670 1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6360 13.7360 1.0450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4770 14.8960 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 0\n 7 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 0\n 13 15 1 0\n 14 16 1 0\n 15 17 2 0\n 17 18 1 0\n 16 19 2 0\n 17 19 1 0\n 18 20 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\n 23 24 1 0\nM END\n","name":"5cb5_F_1_F_β-x0290_0_A_α","smiles":"CNCC(=O)Nc1cc(CCCOP(=O)(O)OP(=O)(O)O)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5382,"computed_set":"netFPt9","computed_inspirations":[27367],"numerical_scores":{"∆G_unbound":0.574429,"runtime":58.267957,"comRMSD":0.397705,"∆∆G":-15.082896,"N_constrained_atoms":22,"LE":-0.628454,"%Rank":3.175284,"∆G_bound":-14.508467,"N_hits":2,"N_unconstrained_atoms":2,"_id":3961},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CCCOP(=O)(O)OP(=O)(O)O)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3962,"sdf_info":"x0685_0_A_α-x1012_0_A_α\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -5.9420 14.5750 2.6050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3560 14.8080 2.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0530 13.4950 3.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4070 14.7700 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0180 14.9030 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2110 14.8210 0.2740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4400 15.0950 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6330 15.0100 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2720 15.1510 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7900 15.3480 -2.4300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4730 15.5750 -3.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1600 15.9300 -4.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4190 17.1810 -4.8490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1630 17.0140 -4.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3770 18.1140 -4.7810 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4910 15.8210 -4.8980 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2070 14.5530 -5.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9070 15.7010 -4.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1640 13.7220 -3.8230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0850 14.6960 -3.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2870 13.3820 -3.5230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3730 12.4410 -2.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1300 11.1570 -2.6630 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6130 12.7370 -1.1820 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 4 5 2 0\n 4 6 1 0\n 5 7 1 0\n 6 8 2 0\n 7 9 2 0\n 8 9 1 0\n 9 10 1 0\n 10 11 3 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 3\n 14 15 1 0\n 14 16 1 0\n 16 17 1 0\n 16 18 1 0\n 17 19 1 0\n 18 20 1 0\n 19 21 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 24 2 0\nM END\n","name":"x0685_0_A_α-x1012_0_A_α","smiles":"CCNc1ccc(C#CCN=C(N)N2CCC(C(=O)O)CC2)cn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5515,"computed_set":"netFPt9","computed_inspirations":[27453,30185],"numerical_scores":{"∆G_unbound":1.490766,"runtime":44.665794,"comRMSD":0.380498,"∆∆G":-7.763252,"N_constrained_atoms":23,"LE":-0.323469,"%Rank":3.196739,"∆G_bound":-6.272486,"N_hits":2,"N_unconstrained_atoms":1,"_id":3962},"text_scores":{"smiles":"CCNc1ccc(C#CCN=C(N)N2CCC(C(=O)O)CC2)cn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3963,"sdf_info":"x0805_0_A_α-x0864_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -2.9940 15.3540 -0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2840 15.5810 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8770 14.6750 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9580 13.8650 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7780 14.7400 -2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7400 14.0110 -3.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9390 13.1280 -2.8150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5280 14.1160 -4.2770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8380 13.2020 -3.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3310 12.8290 -4.4160 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7350 12.3320 -3.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2430 11.7970 -5.3170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4720 11.0500 -2.7120 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2780 13.0720 -2.2110 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3200 11.0600 -4.8450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4650 11.3740 -6.4310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5410 11.8640 -6.7590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8020 10.0160 -5.5230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1110 10.2670 -7.2250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1970 9.6280 -6.7720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9830 8.2220 -7.7110 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 2 0\n 4 7 1 0\n 6 8 1 0\n 6 9 1 0\n 7 9 2 0\n 10 8 1 1\n 10 11 1 0\n 10 12 1 0\n 11 13 1 0\n 11 14 2 0\n 12 15 1 0\n 12 16 1 0\n 16 17 2 0\n 15 18 2 0\n 16 19 1 0\n 18 20 1 0\n 19 20 2 0\n 20 21 1 0\nM END\n","name":"x0805_0_A_α-x0864_0_A_α","smiles":"COc1cccc(C[C@@H](C(=O)O)n2ccc(Br)cc2=O)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5492,"computed_set":"netFPt9","computed_inspirations":[27416,27424],"numerical_scores":{"∆G_unbound":0.926574,"runtime":36.013398,"comRMSD":0.217064,"∆∆G":-2.796739,"N_constrained_atoms":20,"LE":-0.133178,"%Rank":3.218194,"∆G_bound":-1.870165,"N_hits":2,"N_unconstrained_atoms":1,"_id":3963},"text_scores":{"smiles":"COc1cccc(CC(C(=O)O)n2ccc(Br)cc2=O)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3964,"sdf_info":"x0471_0_A_α-x0628_0_A_α\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n -8.8450 14.1160 2.6650 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9730 15.0190 3.7040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3060 16.1900 3.5160 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8440 14.5730 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6800 14.4330 5.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4370 14.6590 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9020 13.6710 5.6040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2780 15.5310 6.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1130 14.6210 -0.5380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3530 14.7810 1.5360 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2990 14.8170 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7460 14.7150 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8870 14.7140 -1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9250 14.9340 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5030 14.8110 -1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0380 14.9270 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5210 14.7750 -2.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9780 13.3630 -3.0140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6080 12.6680 -4.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7010 11.8240 -5.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0120 10.6500 -5.6210 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4120 12.1350 -5.4950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4100 13.2920 -5.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8960 10.2820 -6.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1030 11.1630 -6.2730 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7990 9.0170 -7.0760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5670 12.9380 -4.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0980 12.2840 -3.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6680 11.1490 -2.8910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1930 13.0920 -1.9410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 9 1 0\n 6 10 2 0\n 10 11 1 0\n 9 12 1 0\n 11 12 2 0\n 12 13 1 0\n 11 14 1 0\n 13 15 2 0\n 14 16 2 0\n 15 16 1 0\n 15 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\n 21 24 1 0\n 22 25 1 0\n 24 25 2 0\n 24 26 1 0\n 23 27 1 0\n 27 28 1 0\n 28 29 2 0\n 28 30 1 0\nM END\n","name":"x0471_0_A_α-x0628_0_A_α","smiles":"Cc1nc(CCCc2ccc3nc(CNC(=O)C(C)C)[nH]c3c2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5433,"computed_set":"netFPt9","computed_inspirations":[27380,27393],"numerical_scores":{"∆G_unbound":1.395589,"runtime":46.569802,"comRMSD":0.304156,"∆∆G":-4.891455,"N_constrained_atoms":28,"LE":-0.163049,"%Rank":3.239648,"∆G_bound":-3.495866,"N_hits":2,"N_unconstrained_atoms":2,"_id":3964},"text_scores":{"smiles":"Cc1nc(CCCc2ccc3nc(CNC(=O)C(C)C)[nH]c3c2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3965,"sdf_info":"x0253_0_A_α-x0159_0_B_β\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n 0.3970 12.1510 -5.4420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1510 11.7710 -6.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2520 12.2350 -6.7220 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0600 12.9230 -4.4080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8540 12.3210 -3.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6050 10.7180 -7.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3100 12.7450 -1.9800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0890 11.2110 -3.0270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6440 10.1770 -7.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3260 10.2630 -8.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1840 9.1730 -7.9190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8100 9.2510 -9.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5210 8.5760 -7.6150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4310 8.6650 -10.4300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4470 8.7260 -9.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2170 9.1290 -11.4050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9970 10.3580 -11.9720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2390 8.5340 -11.9600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9340 10.5430 -12.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6940 9.3840 -12.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1730 11.5860 -13.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7610 9.2250 -13.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2440 11.4110 -14.7330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0240 10.2530 -14.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 4 5 1 0\n 2 6 1 0\n 5 7 2 0\n 5 8 1 0\n 6 9 2 0\n 6 10 1 0\n 9 11 1 0\n 10 12 2 0\n 11 13 1 0\n 12 14 1 0\n 11 15 2 0\n 12 15 1 0\n 14 16 1 0\n 16 17 1 0\n 16 18 2 0\n 17 19 1 0\n 18 20 1 0\n 19 20 2 0\n 19 21 1 0\n 20 22 1 0\n 21 23 2 0\n 22 24 2 0\n 23 24 1 0\nM END\n","name":"x0253_0_A_α-x0159_0_B_β","smiles":"Cc1cc(Nc2nc3ccccc3[nH]2)cc(C(=O)NCC(=O)O)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5687,"computed_set":"netFPt9","computed_inspirations":[27359,27364],"numerical_scores":{"∆G_unbound":1.126301,"runtime":50.66762,"comRMSD":0.456118,"∆∆G":-5.314482,"N_constrained_atoms":24,"LE":-0.221437,"%Rank":3.261103,"∆G_bound":-4.188181,"N_hits":2,"N_unconstrained_atoms":0,"_id":3965},"text_scores":{"smiles":"Cc1cc(Nc2nc3ccccc3[nH]2)cc(C(=O)NCC(=O)O)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3966,"sdf_info":"x0681_0_A_α-x1012_0_A_α\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n -3.7980 15.6990 -2.9120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2730 14.9080 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1260 14.3040 -1.9570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2030 14.8380 -0.7150 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.9380 13.5470 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5830 15.3390 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2060 14.5350 -3.0940 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.6560 13.3250 0.5080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3130 14.8600 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0290 12.5400 -1.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8040 14.9620 -4.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1610 13.4840 -3.4330 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2170 12.5300 -2.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7030 14.2830 1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2600 12.1170 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8590 11.6400 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0090 14.3270 -3.9580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8280 15.8980 -4.9670 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1860 17.2200 -4.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3270 11.2520 -2.7430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4140 12.8290 -1.1480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5870 15.4030 -5.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1910 18.1290 -4.7460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3390 17.6300 -4.8080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 4 2 1 6\n 4 5 1 0\n 4 6 1 0\n 7 3 1 1\n 5 8 1 0\n 6 9 1 0\n 5 10 2 0\n 7 11 1 0\n 7 12 1 0\n 12 13 1 1\n 8 14 1 0\n 9 14 1 0\n 8 15 1 0\n 10 16 1 0\n 15 16 2 0\n 12 17 1 0\n 11 18 1 0\n 18 19 1 0\n 13 20 1 0\n 13 21 2 0\n 17 22 1 0\n 18 22 1 0\n 19 23 1 0\n 19 24 2 0\nM END\n","name":"x0681_0_A_α-x1012_0_A_α","smiles":"NC(=O)N1CC[C@@H](C(=O)O)[C@H](N=C(N)[C@@H]2CCCn3ccnc32)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5690,"computed_set":"netFPt9","computed_inspirations":[27398,27453],"numerical_scores":{"∆G_unbound":1.619358,"runtime":34.667811,"comRMSD":0.537825,"∆∆G":-9.210863,"N_constrained_atoms":24,"LE":-0.383786,"%Rank":3.282557,"∆G_bound":-7.591505,"N_hits":2,"N_unconstrained_atoms":0,"_id":3966},"text_scores":{"smiles":"NC(=O)N1CCC(C(=O)O)C(N=C(N)C2CCCn3ccnc32)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3967,"sdf_info":"x0722_0_A_α-5CB5_0_M_γ\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -4.4850 15.7200 2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4000 15.2310 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2730 14.9350 1.7840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3480 15.0210 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4750 15.2650 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0290 14.5610 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4680 14.5440 0.8200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1390 14.1620 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1870 14.1270 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8110 14.7100 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8800 15.3060 -0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7760 13.4730 -0.1250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4410 14.7280 -3.0090 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4750 15.7730 -3.3020 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2570 13.7030 -4.1560 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6380 12.5050 -3.6710 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4530 15.8290 -4.7370 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2880 14.3640 -5.1290 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5780 16.8180 -5.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0330 13.8600 -4.9380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 2 0\n 3 7 1 0\n 6 7 1 0\n 7 8 1 0\n 6 9 1 0\n 5 10 1 0\n 10 11 2 0\n 10 12 1 0\n 13 9 1 1\n 13 14 1 0\n 13 15 1 0\n 15 16 1 1\n 14 17 1 0\n 15 18 1 0\n 17 18 1 0\n 17 19 1 1\n 18 20 1 1\nM END\n","name":"x0722_0_A_α-5CB5_0_M_γ","smiles":"Cc1nn(C)c(C[C@H]2O[C@@H](C)[C@@H](O)[C@H]2O)c1CC(N)=O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5692,"computed_set":"netFPt9","computed_inspirations":[27403],"numerical_scores":{"∆G_unbound":0.815103,"runtime":33.276125,"comRMSD":0.465855,"∆∆G":-7.517941,"N_constrained_atoms":20,"LE":-0.375897,"%Rank":3.304012,"∆G_bound":-6.702838,"N_hits":2,"N_unconstrained_atoms":0,"_id":3967},"text_scores":{"smiles":"Cc1nn(C)c(CC2OC(C)C(O)C2O)c1CC(N)=O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3968,"sdf_info":"x0128_0_A_α-5CB5_0_A_δ\n RDKit 3D\n\n 26 29 0 0 0 0 0 0 0 0999 V2000\n -6.6860 14.6260 2.5100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7880 15.1220 3.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8670 15.3140 2.6160 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3740 14.8430 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5460 15.4020 4.5070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3090 14.6670 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0580 15.2790 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0450 15.4650 1.7770 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9610 14.9230 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7450 15.5320 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4030 16.1560 5.3370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6830 15.3560 -1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1140 17.2830 4.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5630 15.7510 6.6650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8190 14.9860 1.1080 C 0 0 1 0 0 0 0 0 0 0 0 0\n -9.9400 17.9990 5.7360 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4060 16.4730 7.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7790 15.3640 -0.3920 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5330 15.3910 1.5950 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0640 17.5790 7.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3650 15.3630 -0.9790 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4200 14.3510 -1.2630 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4260 14.6210 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5130 14.8820 -2.3480 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9450 14.7580 -2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3780 14.5430 -0.3460 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 7 8 1 0\n 6 9 1 0\n 7 10 2 0\n 5 11 1 0\n 9 12 2 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 15 8 1 1\n 13 16 1 0\n 14 17 2 0\n 15 18 1 0\n 15 19 1 0\n 16 20 2 0\n 17 20 1 0\n 18 21 1 0\n 18 22 1 6\n 19 23 1 0\n 21 24 1 6\n 22 25 1 0\n 24 25 1 0\n 21 26 1 0\n 23 26 1 0\nM END\n","name":"x0128_0_A_α-5CB5_0_A_δ","smiles":"O=C(Nc1cccnc1)Nc1ccccc1N[C@@H]1NCN[C@H]2NCN[C@H]21","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5693,"computed_set":"netFPt9","computed_inspirations":[27355],"numerical_scores":{"∆G_unbound":3.435138,"runtime":31.918839,"comRMSD":0.514281,"∆∆G":-7.186169,"N_constrained_atoms":26,"LE":-0.276391,"%Rank":3.325467,"∆G_bound":-3.751031,"N_hits":2,"N_unconstrained_atoms":0,"_id":3968},"text_scores":{"smiles":"O=C(Nc1cccnc1)Nc1ccccc1NC1NCNC2NCNC21","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3969,"sdf_info":"x0628_0_A_α-x0681_0_A_α\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n -0.7630 9.0100 -7.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8260 10.2940 -6.4290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9490 10.7190 -5.7820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2060 11.1340 -6.3520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2990 12.1420 -5.6120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6100 11.8960 -5.2660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5490 12.7510 -4.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5670 13.2670 -5.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6680 12.9390 -4.3150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0710 14.0690 -3.8160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1140 12.2830 -3.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3860 13.9640 -2.4040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6300 11.1660 -2.9870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1960 13.0770 -2.0010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3000 14.6180 -1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0550 15.5390 -2.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5770 14.3390 -0.2870 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.6920 13.3340 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9520 15.5950 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7190 13.4010 0.6220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5180 15.1480 1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8510 12.3000 -1.0730 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8420 14.4180 1.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5700 12.3660 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0130 11.6950 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 6 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 1 0\n 7 10 1 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 12 15 2 3\n 15 16 1 0\n 17 15 1 6\n 17 18 1 0\n 17 19 1 0\n 18 20 1 0\n 19 21 1 0\n 18 22 2 0\n 20 23 1 0\n 21 23 1 0\n 20 24 1 0\n 22 25 1 0\n 24 25 2 0\nM END\n","name":"x0628_0_A_α-x0681_0_A_α","smiles":"Cc1nc(CCN=C(N)[C@H]2CCCn3ccnc32)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5524,"computed_set":"netFPt9","computed_inspirations":[27393,27398],"numerical_scores":{"∆G_unbound":1.164193,"runtime":36.143709,"comRMSD":0.330778,"∆∆G":-4.414258,"N_constrained_atoms":24,"LE":-0.17657,"%Rank":3.346921,"∆G_bound":-3.250065,"N_hits":2,"N_unconstrained_atoms":1,"_id":3969},"text_scores":{"smiles":"Cc1nc(CCN=C(N)C2CCCn3ccnc32)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3970,"sdf_info":"x0685_0_A_α-x0837_0_A_α\n RDKit 3D\n\n 12 12 0 0 0 0 0 0 0 0999 V2000\n -5.9590 14.6090 2.6570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3640 14.8530 2.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0920 13.5370 3.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3540 14.7760 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9690 14.9060 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1620 14.8040 0.2480 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4350 14.6840 0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3850 15.0610 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5590 14.9610 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1790 15.0860 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5860 15.2370 -2.3800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1090 15.3380 -3.4320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 5 8 1 0\n 6 9 2 0\n 8 10 2 0\n 9 10 1 0\n 10 11 1 0\n 11 12 3 0\nM CHG 2 6 1 7 -1\nM END\n","name":"x0685_0_A_α-x0837_0_A_α","smiles":"CCNc1ccc(C#N)c[n+]1[O-]","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5694,"computed_set":"netFPt9","computed_inspirations":[27419,30185],"numerical_scores":{"∆G_unbound":0.066414,"runtime":27.170481,"comRMSD":0.313188,"∆∆G":-5.332364,"N_constrained_atoms":12,"LE":-0.444364,"%Rank":3.368376,"∆G_bound":-5.26595,"N_hits":2,"N_unconstrained_atoms":0,"_id":3970},"text_scores":{"smiles":"CCNc1ccc(C#N)c[n+]1[O-]","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3971,"sdf_info":"6mea_B_0_B_γ-6woj_A_0_A_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.9510 12.9650 -4.2290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6230 13.3790 -3.9710 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4870 14.2510 -2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0810 14.2670 -5.0700 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3390 14.0520 -5.0880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0640 15.5620 -3.1410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4880 15.6220 -4.5100 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0970 16.8490 -5.1620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0890 18.1250 -5.6180 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1710 19.1890 -6.2920 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7700 18.7290 -4.4470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1590 17.5880 -6.6960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0020 19.8680 -7.6660 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4560 20.3900 -8.0280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0790 20.8950 -7.6940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1550 18.6530 -8.7010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 2 0\n 9 12 1 6\n 10 13 1 0\n 13 14 1 0\n 13 15 2 0\n 13 16 1 0\nM END\n","name":"6mea_B_0_B_γ-6woj_A_0_A_β","smiles":"O=P(O)(O)O[P@@](=O)(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5890,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.057928,"runtime":28.663057,"comRMSD":0.518118,"∆∆G":-10.328143,"N_constrained_atoms":16,"LE":-0.645509,"%Rank":3.389831,"∆G_bound":-9.270215,"N_hits":2,"N_unconstrained_atoms":0,"_id":3971},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3972,"sdf_info":"x0727_0_A_α-x0587_0_A_α\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 0.2260 11.4080 -5.5560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9380 12.3320 -4.6750 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5140 13.7670 -4.9450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7490 11.0860 -6.7720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6790 11.7030 -7.2100 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6770 11.9360 -3.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1490 9.9100 -7.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2350 10.8450 -2.8570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0090 12.9550 -2.3730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1480 10.2840 -8.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1860 8.7030 -6.6250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1250 13.1130 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1030 9.1210 -7.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7000 8.5900 -6.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8570 14.2540 -1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1930 14.0020 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1200 15.0430 -1.0920 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4380 14.5930 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2950 13.3190 -1.9250 F 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8250 15.3200 -2.5410 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4670 14.6650 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7940 14.5680 -0.5920 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9930 14.8180 0.9560 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6630 14.6470 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9080 14.8940 1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2690 14.8110 1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2590 14.9130 2.8350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7990 14.8460 4.1140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4520 15.0710 2.5940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 4 7 1 0\n 6 8 2 0\n 6 9 1 0\n 7 10 1 0\n 7 11 1 0\n 9 12 1 0\n 10 13 1 0\n 11 14 1 0\n 13 14 1 0\n 12 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 20 1 0\n 18 21 1 0\n 21 22 2 0\n 21 23 1 0\n 22 24 1 0\n 23 25 2 0\n 24 26 2 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 27 29 2 0\nM END\n","name":"x0727_0_A_α-x0587_0_A_α","smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCCCOC(F)(F)c1ncc(C(N)=O)cn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5354,"computed_set":"netFPt9","computed_inspirations":[27387,27405],"numerical_scores":{"∆G_unbound":0.742442,"runtime":79.155801,"comRMSD":0.189403,"∆∆G":-5.842971,"N_constrained_atoms":26,"LE":-0.201482,"%Rank":3.411285,"∆G_bound":-5.100529,"N_hits":2,"N_unconstrained_atoms":3,"_id":3972},"text_scores":{"smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCCCOC(F)(F)c1ncc(C(N)=O)cn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3973,"sdf_info":"5CMS_0_E_γ-6woj_B_0_B_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.5770 12.2780 -4.2090 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4720 13.1260 -3.9610 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7100 14.1150 -2.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1220 14.0110 -5.1580 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3000 13.8770 -5.3170 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2420 15.3920 -3.2660 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5740 15.4000 -4.6630 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0480 16.6400 -5.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0890 18.0150 -5.6420 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1840 19.1320 -6.2750 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7290 18.5490 -4.4180 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2160 17.5940 -6.7210 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0070 19.8670 -7.6350 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4490 20.4410 -7.9860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0890 20.8790 -7.6460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1160 18.6950 -8.7220 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 2 0\n 9 12 1 6\n 10 13 1 0\n 13 14 1 0\n 13 15 2 0\n 13 16 1 0\nM END\n","name":"5CMS_0_E_γ-6woj_B_0_B_β","smiles":"O=P(O)(O)O[P@@](=O)(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5890,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.057928,"runtime":35.639778,"comRMSD":0.531892,"∆∆G":-10.736298,"N_constrained_atoms":16,"LE":-0.671019,"%Rank":3.43274,"∆G_bound":-9.67837,"N_hits":2,"N_unconstrained_atoms":0,"_id":3973},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3974,"sdf_info":"x0852_0_B_α-x1018_0_A_α\n RDKit 3D\n\n 22 24 0 0 0 0 0 0 0 0999 V2000\n -9.6190 17.7830 7.1270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3980 17.2400 6.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2120 16.5200 4.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3190 15.4450 4.8000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9590 16.9040 3.7720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5250 14.9620 5.8020 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1880 14.7670 3.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8270 16.2170 2.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5060 16.4810 1.3770 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9400 15.1520 2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7950 16.6260 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1110 15.3170 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1920 14.6620 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7220 14.6950 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4130 14.7840 -0.9050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7250 14.6310 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0780 14.8130 -1.1150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4220 14.6670 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5510 14.9000 -2.3420 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0600 14.7620 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9120 14.8150 -0.8240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2380 14.9010 -2.1620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 2 0\n 8 9 1 0\n 7 10 2 0\n 8 10 1 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 2 0\n 14 16 1 0\n 15 17 1 0\n 16 18 2 0\n 17 19 1 0\n 17 20 1 0\n 18 20 1 0\n 20 21 2 0\n 19 22 2 0\n 21 22 1 0\nM END\n","name":"x0852_0_B_α-x1018_0_A_α","smiles":"N#Cc1cc(OCCCc2ccc3nnnn3n2)ccc1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5375,"computed_set":"netFPt9","computed_inspirations":[27422,27455],"numerical_scores":{"∆G_unbound":0.35816,"runtime":30.2599,"comRMSD":0.183945,"∆∆G":-6.736873,"N_constrained_atoms":20,"LE":-0.306221,"%Rank":3.454194,"∆G_bound":-6.378713,"N_hits":2,"N_unconstrained_atoms":2,"_id":3974},"text_scores":{"smiles":"N#Cc1cc(OCCCc2ccc3nnnn3n2)ccc1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3975,"sdf_info":"x0142_0_A_β-x0091_0_B_α\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 14.6640 7.0610 11.8990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8860 8.2920 12.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.4660 9.3500 11.8220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5310 8.4860 13.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7510 9.7160 14.4910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.6870 10.5810 12.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3300 10.7710 13.7870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5970 12.0140 14.2800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3900 12.2590 15.6690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4180 13.2270 16.2590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.5450 14.5510 15.4900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.0210 15.7580 16.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2170 17.0580 15.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9210 17.6400 15.0590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7990 17.0230 15.5130 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5580 18.7120 14.2740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6800 17.6780 15.0330 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1410 18.6960 14.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1800 19.6270 13.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6780 21.0060 13.6230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1740 21.8790 14.6710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6450 21.4890 12.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0280 20.8330 11.7900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1370 22.7450 13.0400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1070 23.3830 12.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.5760 23.1510 12.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9750 24.4820 12.7650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 5 7 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 16 2 0\n 15 17 1 0\n 16 18 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 22 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 25 26 1 0\n 25 27 1 0\n 26 27 1 0\nM END\n","name":"x0142_0_A_β-x0091_0_B_α","smiles":"CN(Cc1cc(CCCCCOc2ccc(N)cc2)on1)C(=O)NC1CC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5344,"computed_set":"netFPt9","computed_inspirations":[27353,27357],"numerical_scores":{"∆G_unbound":0.97553,"runtime":64.878401,"comRMSD":0.13842,"∆∆G":-5.478056,"N_constrained_atoms":24,"LE":-0.202891,"%Rank":3.475649,"∆G_bound":-4.502526,"N_hits":2,"N_unconstrained_atoms":3,"_id":3975},"text_scores":{"smiles":"CN(Cc1cc(CCCCCOc2ccc(N)cc2)on1)C(=O)NC1CC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3976,"sdf_info":"x0438_0_A_α-x0628_0_A_α\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n -8.1070 15.5430 3.8450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3240 15.3630 2.5490 S 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5290 14.8350 3.1690 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7210 14.0930 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4360 16.5800 1.7770 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3740 14.3560 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1660 14.4610 -0.4860 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2400 14.5000 1.5200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2670 14.6790 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8260 14.6570 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0830 14.8030 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8850 14.8610 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6930 14.9650 -1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1120 14.9970 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8170 15.0940 -3.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9110 13.9520 -4.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2510 12.5920 -3.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5610 11.8280 -4.8270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9880 10.7010 -5.3920 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3660 12.1660 -5.4360 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5120 13.2890 -5.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0240 10.3960 -6.3240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0180 11.2710 -6.3830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0910 9.1980 -7.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6610 12.9430 -4.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1380 12.2800 -3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6810 11.1540 -2.9200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2190 13.0770 -1.9480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 2 0\n 2 4 1 0\n 2 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 8 2 0\n 8 9 1 0\n 7 10 1 0\n 9 10 2 0\n 10 11 1 0\n 9 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\n 13 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 19 22 1 0\n 20 23 1 0\n 22 23 2 0\n 22 24 1 0\n 21 25 1 0\n 25 26 1 0\n 26 27 2 0\n 26 28 1 0\nM END\n","name":"x0438_0_A_α-x0628_0_A_α","smiles":"Cc1nc(CCCc2ccc3nc(CS(C)(=O)=O)[nH]c3c2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5427,"computed_set":"netFPt9","computed_inspirations":[27377,27393],"numerical_scores":{"∆G_unbound":0.803687,"runtime":47.562476,"comRMSD":0.273332,"∆∆G":-4.76438,"N_constrained_atoms":26,"LE":-0.170156,"%Rank":3.497104,"∆G_bound":-3.960693,"N_hits":2,"N_unconstrained_atoms":2,"_id":3976},"text_scores":{"smiles":"Cc1nc(CCCc2ccc3nc(CS(C)(=O)=O)[nH]c3c2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3977,"sdf_info":"x0290_0_A_α-x0371_0_A_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -7.8920 14.8130 2.1320 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4120 14.8260 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4880 14.3870 2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6700 15.5350 3.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3820 14.5850 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5540 16.2870 2.6950 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5110 15.4660 4.5800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5880 14.4030 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1270 14.9660 1.6120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0440 14.3650 5.2380 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7940 16.4420 5.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8660 14.7760 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0230 14.6300 6.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4800 15.8990 6.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7950 14.5810 1.8210 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7550 14.8030 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5890 14.4140 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4950 14.6200 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3440 14.6420 -2.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3860 14.4280 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 1 4 1 0\n 3 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 2 0\n 5 9 1 0\n 7 10 1 0\n 7 11 2 0\n 9 12 1 0\n 10 13 1 0\n 11 14 1 0\n 13 14 2 0\n 12 15 2 0\n 12 16 1 0\n 15 17 1 0\n 16 18 2 0\n 18 19 1 0\n 17 20 2 0\n 18 20 1 0\nM END\n","name":"x0290_0_A_α-x0371_0_A_α","smiles":"Cc1ccnc(NC(=O)CN(C)C(=O)c2ccco2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5705,"computed_set":"netFPt9","computed_inspirations":[27367,27371],"numerical_scores":{"∆G_unbound":1.410354,"runtime":30.058046,"comRMSD":0.497833,"∆∆G":-8.603195,"N_constrained_atoms":20,"LE":-0.43016,"%Rank":3.518558,"∆G_bound":-7.192842,"N_hits":2,"N_unconstrained_atoms":0,"_id":3977},"text_scores":{"smiles":"Cc1ccnc(NC(=O)CN(C)C(=O)c2ccco2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3978,"sdf_info":"5CMS_0_R_γ-6woj_A_0_A_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -0.4030 12.2620 -3.8870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3750 13.4400 -3.9160 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0440 14.4160 -2.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1620 14.2460 -5.1890 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4380 14.2320 -5.8110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2320 15.7270 -3.3330 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2790 15.6320 -4.6680 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1780 16.8820 -5.3850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1150 18.1030 -5.6960 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3760 19.3360 -6.3130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7820 18.5230 -4.4450 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2060 17.5800 -6.7550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0500 19.9370 -7.7020 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4480 20.5560 -8.1470 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0920 20.8950 -7.6970 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0700 18.7110 -8.7330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 2 0\n 9 12 1 6\n 10 13 1 0\n 13 14 1 0\n 13 15 2 0\n 13 16 1 0\nM END\n","name":"5CMS_0_R_γ-6woj_A_0_A_β","smiles":"O=P(O)(O)O[P@@](=O)(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5890,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.057928,"runtime":46.07668,"comRMSD":0.528405,"∆∆G":-10.508235,"N_constrained_atoms":16,"LE":-0.656765,"%Rank":3.540013,"∆G_bound":-9.450307,"N_hits":2,"N_unconstrained_atoms":0,"_id":3978},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3979,"sdf_info":"x0628_0_A_α-x0969_0_A_α\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n -0.9190 9.0430 -7.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9400 10.2910 -6.3060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9880 10.6580 -5.5040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0690 11.1580 -6.3210 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3630 12.1170 -5.4840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6150 11.8210 -4.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4320 12.6500 -4.0310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5020 13.2520 -5.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6640 12.9700 -4.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6950 13.2770 -2.8270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2250 12.2910 -3.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1560 14.6930 -2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5400 11.2860 -2.9420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6780 12.9550 -1.9700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2960 14.7600 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5880 14.6990 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9690 14.8840 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6310 14.7140 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9620 14.9080 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9380 14.6360 -0.9050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2820 14.8080 0.5530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4940 14.7730 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4760 14.6720 0.3590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6260 14.8410 2.5730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 6 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 1 0\n 7 10 1 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 12 15 1 0\n 15 16 2 0\n 15 17 1 0\n 16 18 1 0\n 17 19 2 0\n 18 20 2 0\n 18 21 1 0\n 19 21 1 0\n 21 22 1 0\n 20 23 1 0\n 22 23 2 0\n 22 24 1 0\nM END\n","name":"x0628_0_A_α-x0969_0_A_α","smiles":"Cc1nc(CCCc2ccn3c(N)nnc3c2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5393,"computed_set":"netFPt9","computed_inspirations":[27393,27452],"numerical_scores":{"∆G_unbound":4.444085,"runtime":32.07823,"comRMSD":0.273782,"∆∆G":-8.663112,"N_constrained_atoms":22,"LE":-0.360963,"%Rank":3.561467,"∆G_bound":-4.219028,"N_hits":2,"N_unconstrained_atoms":2,"_id":3979},"text_scores":{"smiles":"Cc1nc(CCCc2ccn3c(N)nnc3c2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3980,"sdf_info":"x0626_0_A_α-x1012_0_A_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n -5.1480 14.8800 1.4650 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3030 14.6650 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3050 14.7800 -0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9200 14.8940 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5490 14.3030 1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7720 14.8510 1.5390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9040 14.9660 -0.7830 S 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8110 14.7080 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2060 14.9330 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7950 14.8820 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4130 14.8410 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0880 13.6160 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7760 13.8090 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6830 12.4870 -1.4950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4140 12.3280 -2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3560 11.0450 -3.0850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1370 13.3400 -3.8070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3460 13.7150 -3.7350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0500 14.5830 -3.7490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7100 14.7610 -4.7730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6550 15.6280 -4.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7920 15.9010 -4.7900 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2190 17.2060 -4.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2760 18.1700 -4.6850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3940 17.5400 -4.6800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 7 9 1 0\n 6 10 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 2 3\n 15 16 1 0\n 15 17 1 0\n 17 18 1 0\n 17 19 1 0\n 18 20 1 0\n 19 21 1 0\n 20 22 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 23 25 2 0\nM END\n","name":"x0626_0_A_α-x1012_0_A_α","smiles":"CCC(=O)Nc1nc(CCCN=C(O)C2CCN(C(N)=O)CC2)cs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5400,"computed_set":"netFPt9","computed_inspirations":[27392,27453],"numerical_scores":{"∆G_unbound":0.318104,"runtime":33.331208,"comRMSD":0.323129,"∆∆G":-10.165047,"N_constrained_atoms":23,"LE":-0.406602,"%Rank":3.582922,"∆G_bound":-9.846942,"N_hits":2,"N_unconstrained_atoms":2,"_id":3980},"text_scores":{"smiles":"CCC(=O)Nc1nc(CCCN=C(O)C2CCN(C(N)=O)CC2)cs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3981,"sdf_info":"6WOJ_0_A_β-2FAV_0_B_β\n RDKit 3D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n -1.6410 20.5750 -7.7340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1520 19.9660 -7.8700 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0810 19.0690 -6.6650 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1760 20.8560 -7.4380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0760 18.6140 -8.8320 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3570 18.3990 -5.8990 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5700 17.1490 -5.5200 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6200 18.7490 -4.3470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5360 17.5940 -6.7550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 1 0\n 6 9 1 0\nM CHG 2 4 -1 8 -1\nM END\n","name":"6WOJ_0_A_β-2FAV_0_B_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5897,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.654534,"runtime":38.108321,"comRMSD":0.390685,"∆∆G":-7.018322,"N_constrained_atoms":9,"LE":-0.779814,"%Rank":3.604377,"∆G_bound":-6.363788,"N_hits":2,"N_unconstrained_atoms":0,"_id":3981},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3982,"sdf_info":"x0722_0_A_α-5CMS_0_P_γ\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -4.7160 15.4520 1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5200 15.0510 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3970 14.8130 1.8040 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3930 14.8700 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4960 15.0800 -1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0570 14.4690 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5310 14.4690 0.8610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1880 14.1460 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1850 14.0760 -1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8620 14.6410 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8870 15.3080 -0.8420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9000 13.4280 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4710 14.6780 -2.9820 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3950 15.6040 -3.2790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5090 13.6910 -4.1900 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3050 12.3310 -3.7880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3040 15.6030 -4.7060 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3210 14.1130 -5.0570 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8620 16.4540 -5.1620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8460 13.3800 -4.6630 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 2 0\n 3 7 1 0\n 6 7 1 0\n 7 8 1 0\n 6 9 1 0\n 5 10 1 0\n 10 11 2 0\n 10 12 1 0\n 13 9 1 1\n 13 14 1 0\n 13 15 1 0\n 15 16 1 1\n 14 17 1 0\n 15 18 1 0\n 17 18 1 0\n 17 19 1 1\n 18 20 1 1\nM END\n","name":"x0722_0_A_α-5CMS_0_P_γ","smiles":"Cc1nn(C)c(C[C@H]2O[C@@H](C)[C@@H](O)[C@H]2O)c1CC(N)=O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5692,"computed_set":"netFPt9","computed_inspirations":[27403],"numerical_scores":{"∆G_unbound":0.815103,"runtime":32.839655,"comRMSD":0.48166,"∆∆G":-7.853961,"N_constrained_atoms":20,"LE":-0.392698,"%Rank":3.625831,"∆G_bound":-7.038858,"N_hits":2,"N_unconstrained_atoms":0,"_id":3982},"text_scores":{"smiles":"Cc1nn(C)c(CC2OC(C)C(O)C2O)c1CC(N)=O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3983,"sdf_info":"x0471_0_A_α-x0727_0_A_α\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n -8.7600 14.1340 2.8210 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1460 15.1550 3.6650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4170 16.2640 3.2140 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7650 14.3270 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2570 14.8330 5.1590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3760 14.5650 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5900 13.3670 5.4150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0040 15.2540 5.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1120 14.9170 -0.4390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2570 14.4800 1.5560 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2410 14.7780 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7470 15.0590 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9440 15.3940 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8440 14.8240 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5550 15.4350 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9930 15.1510 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4810 15.1850 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6550 14.7740 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0640 13.3500 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8420 13.0960 -2.3020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5730 12.0320 -3.1320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8770 12.3780 -4.6040 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1540 10.9360 -2.7570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1690 11.4550 -5.5060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4790 13.8130 -4.9120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7230 11.1380 -6.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6670 11.7420 -7.1630 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0740 9.9670 -7.4580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2340 10.3260 -8.1620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2510 8.7860 -6.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1030 9.0860 -8.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7460 8.5460 -6.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 9 1 0\n 6 10 2 0\n 10 11 1 0\n 9 12 1 0\n 11 12 2 0\n 12 13 1 0\n 11 14 1 0\n 13 15 2 0\n 14 16 2 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 21 23 2 0\n 22 24 1 0\n 22 25 1 6\n 24 26 1 0\n 26 27 2 0\n 26 28 1 0\n 28 29 1 0\n 28 30 1 0\n 29 31 1 0\n 30 32 1 0\n 31 32 1 0\nM END\n","name":"x0471_0_A_α-x0727_0_A_α","smiles":"CC(C)C(=O)NCc1nc2cc(CCCOC(=O)[C@H](C)NC(=O)C3CCCC3)ccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5374,"computed_set":"netFPt9","computed_inspirations":[27380,27405],"numerical_scores":{"∆G_unbound":3.761451,"runtime":53.061321,"comRMSD":0.336032,"∆∆G":-10.979387,"N_constrained_atoms":29,"LE":-0.343106,"%Rank":3.647286,"∆G_bound":-7.217936,"N_hits":2,"N_unconstrained_atoms":3,"_id":3983},"text_scores":{"smiles":"CC(C)C(=O)NCc1nc2cc(CCCOC(=O)[C@H](C)NC(=O)C3CCCC3)ccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3984,"sdf_info":"x0852_0_B_α-x0711_0_A_α\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n -9.7450 17.8670 7.1220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4800 17.3250 6.1270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1890 16.5750 4.9470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2760 15.5130 4.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8290 16.8990 3.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5860 15.1030 6.0930 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0160 14.7890 3.8310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5580 16.1630 2.5660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.2090 16.5370 1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6540 15.1120 2.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6110 16.1310 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9410 14.7350 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6080 14.7700 -0.3820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4800 14.6860 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5260 14.5570 1.6420 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1620 14.7530 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1630 15.1000 -1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9600 14.4870 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9620 15.1920 -2.4540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7490 14.5810 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7580 14.9380 -1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5420 15.0730 -2.5540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5640 13.7970 -3.0700 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7340 12.7620 -3.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3800 14.3090 -4.0400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1160 13.1260 -1.8690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 2 0\n 8 9 1 0\n 7 10 2 0\n 8 10 1 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 3\n 14 15 1 0\n 14 16 1 0\n 16 17 2 0\n 16 18 1 0\n 17 19 1 0\n 18 20 2 0\n 19 21 2 0\n 20 21 1 0\n 21 22 1 0\n 23 22 1 0\n 23 24 1 0\n 23 25 2 0\n 23 26 2 0\nM END\n","name":"x0852_0_B_α-x0711_0_A_α","smiles":"CS(=O)(=O)Nc1ccc(C(N)=NCCOc2ccc(O)c(C#N)c2)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5408,"computed_set":"netFPt9","computed_inspirations":[27402,27422],"numerical_scores":{"∆G_unbound":0.426807,"runtime":38.684705,"comRMSD":0.283434,"∆∆G":-7.170446,"N_constrained_atoms":24,"LE":-0.275786,"%Rank":3.668741,"∆G_bound":-6.743639,"N_hits":2,"N_unconstrained_atoms":2,"_id":3984},"text_scores":{"smiles":"CS(=O)(=O)Nc1ccc(C(N)=NCCOc2ccc(O)c(C#N)c2)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3985,"sdf_info":"x0128_0_A_α-x0685_0_A_α\n RDKit 3D\n\n 19 20 0 0 0 0 0 0 0 0999 V2000\n -6.4880 14.9470 2.5330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7770 14.8590 3.1430 C 0 0 2 0 0 0 0 0 0 0 0 0\n -8.7000 15.6150 2.4160 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0190 14.9470 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5170 15.4800 4.4380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1740 13.3970 3.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7370 14.7440 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6440 15.2000 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0880 14.8000 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9980 15.2540 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3870 16.1310 5.3230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7090 15.0560 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0990 17.2660 4.9050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6210 15.7470 6.6410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9920 15.1230 -2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9640 17.9870 5.6610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5060 16.4670 7.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3850 15.1810 -3.5050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1450 17.5700 6.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 2 5 1 0\n 2 6 1 1\n 4 7 2 0\n 4 8 1 0\n 7 9 1 0\n 8 10 2 0\n 5 11 1 0\n 9 12 2 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 12 15 1 0\n 13 16 1 0\n 14 17 2 0\n 15 18 3 0\n 16 19 2 0\n 17 19 1 0\nM END\n","name":"x0128_0_A_α-x0685_0_A_α","smiles":"C[C@](O)(Nc1ccc(C#N)cc1)Nc1cccnc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5716,"computed_set":"netFPt9","computed_inspirations":[27355,30185],"numerical_scores":{"∆G_unbound":0.243467,"runtime":31.430784,"comRMSD":0.448606,"∆∆G":-6.886433,"N_constrained_atoms":19,"LE":-0.362444,"%Rank":3.690195,"∆G_bound":-6.642966,"N_hits":2,"N_unconstrained_atoms":0,"_id":3985},"text_scores":{"smiles":"CC(O)(Nc1ccc(C#N)cc1)Nc1cccnc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3986,"sdf_info":"x0465_0_A_α-x0592_0_A_α\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 2.1060 13.2230 -4.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7590 12.5420 -4.4930 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6610 11.4770 -5.4510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6900 11.9360 -3.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9100 12.5950 -1.9900 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3630 10.6210 -3.0790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5040 10.7820 -5.6760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2650 14.0030 -1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6620 9.7330 -6.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6100 11.1730 -4.9140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3540 9.3110 -7.3570 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0080 14.8420 -1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8870 9.0860 -6.7440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8440 10.5250 -5.0640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8270 14.5540 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9840 9.4790 -5.9800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2700 14.6490 -0.8420 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1810 14.7080 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8180 14.6850 1.3950 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6150 14.7920 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3530 15.1860 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5960 14.5010 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6800 15.1390 -1.0660 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7940 14.7190 0.2080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0920 14.5320 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9480 14.0960 2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1850 15.0440 3.0360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 4 6 1 0\n 3 7 1 0\n 5 8 1 0\n 7 9 2 0\n 7 10 1 0\n 9 11 1 0\n 8 12 1 0\n 9 13 1 0\n 10 14 2 0\n 12 15 1 0\n 13 16 2 0\n 14 16 1 0\n 15 17 1 0\n 17 18 2 3\n 18 19 1 0\n 18 20 1 0\n 20 21 1 0\n 20 22 2 0\n 21 23 2 0\n 22 24 1 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\nM END\n","name":"x0465_0_A_α-x0592_0_A_α","smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCCN=C(N)c1cnn(CCO)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5333,"computed_set":"netFPt9","computed_inspirations":[27378,27389],"numerical_scores":{"∆G_unbound":1.357313,"runtime":55.827613,"comRMSD":0.219665,"∆∆G":-9.495886,"N_constrained_atoms":24,"LE":-0.351699,"%Rank":3.71165,"∆G_bound":-8.138573,"N_hits":2,"N_unconstrained_atoms":3,"_id":3986},"text_scores":{"smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCCN=C(N)c1cnn(CCO)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3987,"sdf_info":"x0727_0_A_α-5DUS_0_A_γ\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n 0.0990 11.4300 -5.6240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9490 12.2470 -4.7560 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9850 13.7020 -5.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6720 11.0760 -6.8220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6320 11.6700 -7.2350 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6560 11.9510 -3.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0440 9.8950 -7.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0970 11.0860 -2.8510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3460 12.7340 -2.4230 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2830 10.2570 -8.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2640 8.7350 -6.5820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0890 14.7470 -4.8730 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1580 9.0300 -8.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7610 8.4950 -6.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6410 15.8410 -4.0870 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2530 14.3590 -3.9680 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6320 12.9970 -4.1530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3940 17.2440 -4.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6960 14.6290 -2.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2030 15.7460 -2.7240 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 4 7 1 0\n 6 8 2 0\n 6 9 1 0\n 7 10 1 0\n 7 11 1 0\n 12 3 1 1\n 10 13 1 0\n 11 14 1 0\n 13 14 1 0\n 12 15 1 0\n 12 16 1 0\n 16 17 1 1\n 15 18 1 6\n 16 19 1 0\n 15 20 1 0\n 19 20 1 0\nM END\n","name":"x0727_0_A_α-5DUS_0_A_γ","smiles":"C[C@H]1OC[C@H](O)[C@@H]1C[C@H](NC(=O)C1CCCC1)C(=O)O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5720,"computed_set":"netFPt9","computed_inspirations":[27405],"numerical_scores":{"∆G_unbound":1.214242,"runtime":32.300417,"comRMSD":0.345328,"∆∆G":-2.287392,"N_constrained_atoms":20,"LE":-0.11437,"%Rank":3.733104,"∆G_bound":-1.073151,"N_hits":2,"N_unconstrained_atoms":0,"_id":3987},"text_scores":{"smiles":"CC1OCC(O)C1C[C@H](NC(=O)C1CCCC1)C(=O)O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3988,"sdf_info":"x0628_0_A_α-x0421_0_A_α\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n -0.8570 8.9420 -7.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8310 10.1660 -6.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8320 10.4870 -5.5800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1680 11.0470 -6.5160 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2190 11.9700 -5.6200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4250 11.6320 -5.0580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1470 12.4360 -4.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6350 13.1230 -5.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6730 12.9220 -4.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1340 13.9300 -4.3580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0980 12.2500 -3.0750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2720 14.7710 -3.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5700 11.1530 -2.9960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2290 13.0210 -1.9810 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8080 14.7100 -2.0550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0420 14.9940 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9970 15.3580 -2.7890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5910 14.9440 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9160 15.0380 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9500 14.7820 -0.3000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8760 14.9310 1.6340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0730 14.7780 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4160 14.6170 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7040 14.6610 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2190 13.3620 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 6 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 1 0\n 7 10 1 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 12 15 1 0\n 15 16 2 3\n 16 17 1 0\n 16 18 1 0\n 18 19 2 0\n 18 20 1 0\n 19 21 1 0\n 20 22 2 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 23 25 1 0\n 24 25 1 0\nM END\n","name":"x0628_0_A_α-x0421_0_A_α","smiles":"Cc1nc(CCCN=C(N)c2c[nH]c(C3CC3)n2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5362,"computed_set":"netFPt9","computed_inspirations":[27374,27393],"numerical_scores":{"∆G_unbound":0.83015,"runtime":45.648924,"comRMSD":0.188666,"∆∆G":-3.267957,"N_constrained_atoms":23,"LE":-0.130718,"%Rank":3.754559,"∆G_bound":-2.437806,"N_hits":2,"N_unconstrained_atoms":2,"_id":3988},"text_scores":{"smiles":"Cc1nc(CCCN=C(N)c2c[nH]c(C3CC3)n2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3989,"sdf_info":"6WOJ_0_A_α-6woj_D_0_D_β\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.3710 21.8210 -7.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4870 20.2880 -7.6000 P 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0710 19.7610 -6.2240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8860 21.9390 -8.1310 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9880 20.4880 -7.5380 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8650 19.1020 -8.6270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6150 21.1010 -7.2120 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4150 23.3790 -7.9290 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.3420 23.7960 -8.9410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4010 18.2680 -5.8320 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3360 21.8990 -6.2550 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0820 23.3840 -6.5510 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.7210 21.5800 -6.2590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3410 24.1000 -6.5810 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1220 17.3960 -6.1840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8480 18.0540 -4.4630 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4870 17.7760 -6.8840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 4 8 1 0\n 8 9 1 6\n 3 10 1 0\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 11 13 1 6\n 12 14 1 6\n 10 15 1 0\n 10 16 2 0\n 10 17 1 0\nM END\n","name":"6WOJ_0_A_α-6woj_D_0_D_β","smiles":"O=P(O)(O)O[P@@](=O)(O)C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5891,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.703844,"runtime":35.796204,"comRMSD":0.658075,"∆∆G":-14.543266,"N_constrained_atoms":17,"LE":-0.855486,"%Rank":3.776014,"∆G_bound":-12.839421,"N_hits":2,"N_unconstrained_atoms":0,"_id":3989},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3990,"sdf_info":"x0091_0_B_α-x0142_0_A_β\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 12.6710 21.0540 13.6450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1490 21.8240 14.7660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2330 19.6530 13.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6450 21.5020 12.7600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0240 20.8320 11.8040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1500 22.7560 13.0340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1640 18.7150 14.2550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6810 17.7190 15.0170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5820 18.7000 14.2550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1350 23.3730 12.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7820 17.0480 15.5190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9190 17.6380 15.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.5960 23.1390 12.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9990 24.4770 12.7390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.1990 17.0370 15.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.0080 15.8990 16.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3440 14.6580 15.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9770 13.3380 16.3640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3530 12.0820 15.7530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5550 12.0160 14.3410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3710 10.8350 13.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7930 9.8120 14.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7040 10.5790 12.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5520 8.5530 13.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.4610 9.3180 11.7970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8850 8.2950 12.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6470 7.0400 11.9850 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 1 4 1 0\n 4 5 2 0\n 4 6 1 0\n 3 7 1 0\n 7 8 2 0\n 7 9 1 0\n 6 10 1 0\n 8 11 1 0\n 9 12 2 0\n 11 12 1 0\n 10 13 1 0\n 10 14 1 0\n 13 14 1 0\n 12 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 2 0\n 21 23 1 0\n 22 24 1 0\n 23 25 2 0\n 24 26 2 0\n 25 26 1 0\n 26 27 1 0\nM END\n","name":"x0091_0_B_α-x0142_0_A_β","smiles":"CN(Cc1cc(CCCCCOc2ccc(N)cc2)on1)C(=O)NC1CC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5344,"computed_set":"netFPt9","computed_inspirations":[27353,27357],"numerical_scores":{"∆G_unbound":0.33682,"runtime":71.109394,"comRMSD":0.135571,"∆∆G":-4.785339,"N_constrained_atoms":24,"LE":-0.177235,"%Rank":3.797468,"∆G_bound":-4.44852,"N_hits":2,"N_unconstrained_atoms":3,"_id":3990},"text_scores":{"smiles":"CN(Cc1cc(CCCCCOc2ccc(N)cc2)on1)C(=O)NC1CC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3991,"sdf_info":"6mea_B_0_B_β-5cms_C_2_C_γ\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.5440 20.4140 -8.0700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1330 19.8190 -7.6270 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3810 19.1710 -6.2150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9800 20.8060 -7.6450 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0390 18.5970 -8.6490 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3470 17.9740 -5.8920 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3660 16.7300 -5.5850 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5100 17.7590 -6.7990 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7750 18.4440 -4.4380 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8110 15.6680 -4.7490 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2150 15.6700 -3.4450 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5640 14.2250 -5.2330 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8080 13.8080 -5.3720 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5430 14.3860 -2.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0830 13.5140 -4.0170 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5960 12.1860 -3.9810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 1\n 10 7 1 6\n 10 11 1 0\n 10 12 1 0\n 12 13 1 1\n 11 14 1 0\n 12 15 1 0\n 14 15 1 0\n 15 16 1 1\nM END\n","name":"6mea_B_0_B_β-5cms_C_2_C_γ","smiles":"O=P(O)(O)O[P@](=O)(O)O[C@@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5898,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.157846,"runtime":31.911835,"comRMSD":0.520043,"∆∆G":-9.966921,"N_constrained_atoms":16,"LE":-0.622933,"%Rank":3.818923,"∆G_bound":-8.809076,"N_hits":2,"N_unconstrained_atoms":0,"_id":3991},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3992,"sdf_info":"x0950_0_A_α-x0282_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n 2.7550 13.0110 -4.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2690 12.7330 -4.6120 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9610 11.9230 -5.7370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8460 12.1390 -3.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3980 11.0130 -3.0850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0580 13.0760 -2.3230 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2220 14.2460 -2.4250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3820 14.4050 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7050 14.4060 -0.9480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4490 14.5290 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1170 14.6340 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1900 14.5220 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5400 14.5290 0.4220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4340 14.6260 1.3970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0460 14.1870 1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3580 14.5210 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3770 14.8760 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8160 14.9490 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2910 14.3400 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7780 14.4560 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5890 14.6060 -0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 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 2 0\n 8 10 1 0\n 10 11 2 0\n 9 12 1 0\n 12 13 1 0\n 11 14 1 0\n 12 14 2 0\n 13 15 1 0\n 13 16 1 0\n 15 17 1 0\n 16 18 1 0\n 17 19 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\nM END\n","name":"x0950_0_A_α-x0282_0_A_α","smiles":"C[C@@H](O)C(=O)OCc1ccnc(N2CCC(CO)CC2)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5526,"computed_set":"netFPt9","computed_inspirations":[27366,30187],"numerical_scores":{"∆G_unbound":1.031013,"runtime":37.060222,"comRMSD":0.355534,"∆∆G":-7.758362,"N_constrained_atoms":20,"LE":-0.369446,"%Rank":3.840378,"∆G_bound":-6.72735,"N_hits":2,"N_unconstrained_atoms":1,"_id":3992},"text_scores":{"smiles":"C[C@@H](O)C(=O)OCc1ccnc(N2CCC(CO)CC2)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3993,"sdf_info":"5cms_R_17_R_γ-1spv_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -0.0180 12.4160 -3.9480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3410 13.8050 -4.1390 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0130 14.6040 -2.8860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5910 14.3740 -5.1950 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7590 13.5740 -5.3180 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7490 15.7640 -3.2690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8830 15.7970 -4.6970 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0410 16.9010 -5.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6900 18.0840 -5.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2860 18.9470 -6.4260 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0060 19.6400 -7.8650 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9330 20.7320 -7.6920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2320 18.5830 -8.8220 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5830 20.3140 -8.2010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8750 21.7170 -7.7330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3310 21.9460 -7.7940 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7730 22.4160 -9.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7840 22.9190 -6.7820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2610 22.7600 -9.2000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2390 23.3770 -6.9340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5470 23.8070 -8.2680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 11 10 1 0\n 11 12 2 0\n 11 13 2 0\n 11 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 1 0\n 17 19 1 0\n 18 20 1 0\n 19 21 1 0\n 20 21 1 0\nM END\n","name":"5cms_R_17_R_γ-1spv_0_A_α","smiles":"O=S(=O)(CCN1CCOCC1)OCC[C@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5887,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.991816,"runtime":32.189434,"comRMSD":0.464629,"∆∆G":-12.332106,"N_constrained_atoms":20,"LE":-0.587243,"%Rank":3.861832,"∆G_bound":-11.34029,"N_hits":2,"N_unconstrained_atoms":1,"_id":3993},"text_scores":{"smiles":"O=S(=O)(CCN1CCOCC1)OCCC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3994,"sdf_info":"5cb5_P_0_P_β-3ew5_A_0_A_α\n RDKit 3D\n\n 14 13 0 0 0 0 0 0 0 0999 V2000\n -1.9090 20.3670 -7.9670 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3760 19.9200 -7.8020 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3210 18.9190 -6.5990 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2530 21.7300 -8.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6650 20.9890 -7.8690 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1300 18.8330 -8.9480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3990 22.2110 -7.2850 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5680 18.2140 -5.9610 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7520 22.2330 -8.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1820 23.5230 -6.7600 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0270 17.0680 -5.0060 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5900 17.6780 -6.8960 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1920 19.2830 -4.9710 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8170 22.0050 -7.0870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 3 8 1 0\n 7 9 1 0\n 7 10 1 6\n 8 11 1 0\n 8 12 2 0\n 8 13 1 0\n 9 14 1 0\nM END\n","name":"5cb5_P_0_P_β-3ew5_A_0_A_α","smiles":"O=P(O)(O)O[P@@](=O)(O)OC[C@@H](O)CO","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5899,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.523017,"runtime":24.280851,"comRMSD":0.609608,"∆∆G":-12.484237,"N_constrained_atoms":14,"LE":-0.891731,"%Rank":3.883287,"∆G_bound":-10.96122,"N_hits":2,"N_unconstrained_atoms":0,"_id":3994},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OC[C@@H](O)CO","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3995,"sdf_info":"x0104_0_A_β-x0628_0_A_α\n RDKit 3D\n\n 23 24 0 0 0 0 0 0 0 0999 V2000\n -6.8430 14.7210 2.6290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3190 14.7610 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1360 14.6600 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9500 14.9100 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3490 14.9610 -0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5690 14.7110 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1970 14.8590 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7240 14.8940 -2.4440 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3160 14.7710 -2.5620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8220 13.5020 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8820 12.6950 -2.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4460 12.4100 -4.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5740 11.6570 -5.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8850 10.4990 -5.6470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3280 12.0340 -5.5570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4530 13.2200 -5.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8070 10.2080 -6.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1700 11.1200 -6.4110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7270 8.9750 -7.2450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5920 12.9290 -4.2740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0720 12.2500 -3.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5810 11.1340 -3.0080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1950 12.9840 -1.9150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 5 7 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 0\n 13 15 1 0\n 15 16 1 0\n 14 17 1 0\n 15 18 1 0\n 17 18 2 0\n 17 19 1 0\n 16 20 1 0\n 20 21 1 0\n 21 22 2 0\n 21 23 1 0\nM END\n","name":"x0104_0_A_β-x0628_0_A_α","smiles":"Cc1nc(CCCCOc2ccc(N)cn2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5396,"computed_set":"netFPt9","computed_inspirations":[27354,27393],"numerical_scores":{"∆G_unbound":2.169448,"runtime":40.291328,"comRMSD":0.189203,"∆∆G":-5.137409,"N_constrained_atoms":21,"LE":-0.223366,"%Rank":3.904741,"∆G_bound":-2.967961,"N_hits":2,"N_unconstrained_atoms":2,"_id":3995},"text_scores":{"smiles":"Cc1nc(CCCCOc2ccc(N)cn2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3996,"sdf_info":"6mea_B_0_B_α-2BFQ_1_A_β\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -2.0630 21.6320 -7.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7760 20.5620 -7.8780 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6270 19.8250 -6.5350 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2250 22.0080 -8.2530 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8970 19.0970 -8.5410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8110 21.1570 -7.6500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3960 21.3360 -7.9290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6390 23.4720 -8.0590 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.5300 23.8750 -9.0470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4200 18.4160 -6.1530 P 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1400 22.0700 -7.0230 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4150 23.3350 -6.7560 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.3650 21.4660 -5.7920 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3340 24.4010 -6.6380 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7280 17.3060 -5.1050 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0560 19.1190 -4.9550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7560 17.9700 -6.9080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 1 0\n 2 6 1 0\n 4 7 1 0\n 4 8 1 0\n 8 9 1 6\n 3 10 1 0\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 11 13 1 1\n 12 14 1 6\n 10 15 1 0\n 10 16 1 0\n 10 17 1 0\nM CHG 2 5 -1 16 -1\nM END\n","name":"6mea_B_0_B_α-2BFQ_1_A_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5900,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.818629,"runtime":24.405527,"comRMSD":0.588077,"∆∆G":-11.952154,"N_constrained_atoms":17,"LE":-0.703068,"%Rank":3.926196,"∆G_bound":-10.133525,"N_hits":2,"N_unconstrained_atoms":0,"_id":3996},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3997,"sdf_info":"x0290_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n -7.8170 13.7780 1.0110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6020 14.9710 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5610 14.0830 1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4450 14.5150 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6350 14.5980 -0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2590 14.7650 1.4120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0090 14.6920 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9600 14.6800 1.6770 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8710 14.6270 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7310 14.6170 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5990 14.5470 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3920 14.4290 -2.6410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5040 14.5500 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5580 13.1590 -2.7170 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0390 12.2790 -3.7630 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8330 13.6120 -2.3340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2270 14.7490 -2.1180 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6980 11.5580 -2.8300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5430 12.4760 -2.3050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5600 11.5670 -4.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6180 10.3810 -2.4780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0330 11.7800 -6.1730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5830 10.6110 -4.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4960 11.0640 -7.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0500 9.8890 -5.8710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4990 10.1190 -7.1270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0630 9.2260 -8.4870 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 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 2 0\n 7 9 1 0\n 8 10 1 0\n 9 11 2 0\n 11 12 1 0\n 10 13 2 0\n 11 13 1 0\n 14 12 1 6\n 14 15 1 0\n 14 16 1 0\n 16 17 2 0\n 15 18 1 0\n 16 19 1 0\n 18 19 1 0\n 15 20 1 0\n 18 21 2 0\n 20 22 2 0\n 20 23 1 0\n 22 24 1 0\n 23 25 2 0\n 24 26 2 0\n 25 26 1 0\n 26 27 1 0\nM END\n","name":"x0290_0_A_α-x1015_0_A_α","smiles":"CNCC(=O)Nc1cc(C[C@@H]2C(=O)NC(=O)N2c2ccc(Cl)cc2)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5737,"computed_set":"netFPt9","computed_inspirations":[27367,27454],"numerical_scores":{"∆G_unbound":1.220394,"runtime":40.663485,"comRMSD":0.557704,"∆∆G":-8.022629,"N_constrained_atoms":27,"LE":-0.297134,"%Rank":3.947651,"∆G_bound":-6.802234,"N_hits":2,"N_unconstrained_atoms":0,"_id":3997},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CC2C(=O)NC(=O)N2c2ccc(Cl)cc2)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3998,"sdf_info":"x0228_0_B_β-x0766_1_B_α\n RDKit 3D\n\n 22 24 0 0 0 0 0 0 0 0999 V2000\n -6.1480 25.4000 -13.9690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1580 26.2610 -13.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1720 26.5110 -14.3050 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0620 25.1670 -13.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1750 24.3980 -11.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8240 25.7540 -13.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9030 26.9500 -12.3300 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8020 26.4960 -14.6180 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0750 24.1960 -11.1370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7270 25.5530 -12.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8650 26.5280 -11.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1410 28.4400 -12.5160 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.5200 26.8050 -15.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2200 23.3660 -9.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8590 24.7800 -11.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6480 27.8000 -10.9310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5900 28.8870 -11.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0350 29.1560 -13.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6730 29.0580 -12.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2900 30.0460 -14.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1580 30.5790 -14.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7590 30.0180 -14.0810 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 4 5 2 0\n 4 6 1 0\n 7 2 1 6\n 6 8 1 0\n 5 9 1 0\n 6 10 2 0\n 7 11 1 0\n 7 12 1 0\n 8 13 1 0\n 9 14 1 0\n 9 15 2 0\n 10 15 1 0\n 11 16 1 0\n 12 17 1 0\n 16 17 1 0\n 12 18 1 1\n 18 19 2 0\n 18 20 1 0\n 20 21 2 0\n 19 22 1 0\n 21 22 1 0\nM END\n","name":"x0228_0_B_β-x0766_1_B_α","smiles":"COc1ccc(C)cc1NC(=O)[C@@H]1CCC[C@H]1c1ccsc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5738,"computed_set":"netFPt9","computed_inspirations":[27363,27411],"numerical_scores":{"∆G_unbound":0.254,"runtime":35.037914,"comRMSD":0.468569,"∆∆G":-5.958057,"N_constrained_atoms":22,"LE":-0.270821,"%Rank":3.969105,"∆G_bound":-5.704057,"N_hits":2,"N_unconstrained_atoms":0,"_id":3998},"text_scores":{"smiles":"COc1ccc(C)cc1NC(=O)C1CCCC1c1ccsc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":3999,"sdf_info":"x0628_0_A_α-x0591_0_A_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n -0.8180 9.0160 -7.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7200 10.2640 -6.6270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7430 10.7420 -5.8660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3790 11.0180 -6.6090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0260 12.0220 -5.7840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 11.8550 -5.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0630 12.6200 -4.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9710 13.0790 -5.4900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8370 12.9470 -4.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5540 14.2550 -4.6750 S 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1360 12.2430 -3.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2920 15.3330 -4.4320 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9270 14.6500 -6.2220 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6520 14.5190 -3.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5570 11.1690 -3.1040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2140 12.9470 -1.9460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2080 14.3970 -2.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9610 14.8130 -3.7100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1190 14.5610 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8730 14.9800 -2.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4530 14.8440 -1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4090 14.9810 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9290 14.7210 1.0070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5710 15.2890 -0.4880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8510 14.5280 2.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 6 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 1 0\n 7 10 2 0\n 9 11 1 0\n 10 12 1 1\n 10 13 2 0\n 10 14 1 0\n 11 15 2 0\n 11 16 1 0\n 14 17 2 0\n 14 18 1 0\n 17 19 1 0\n 18 20 2 0\n 19 21 2 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 24 2 0\n 23 25 1 0\nM END\n","name":"x0628_0_A_α-x0591_0_A_α","smiles":"CNC(=O)c1ccc([S@](N)(=O)=Cc2nc(C)nn2CCC(=O)O)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5751,"computed_set":"netFPt9","computed_inspirations":[27388,27393],"numerical_scores":{"∆G_unbound":1.424125,"runtime":51.172857,"comRMSD":0.446859,"∆∆G":-3.268877,"N_constrained_atoms":25,"LE":-0.130755,"%Rank":3.99056,"∆G_bound":-1.844751,"N_hits":2,"N_unconstrained_atoms":0,"_id":3999},"text_scores":{"smiles":"CNC(=O)c1ccc(S(N)(=O)=Cc2nc(C)nn2CCC(=O)O)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4000,"sdf_info":"3VFQ_0_A_γ-EU0342_0_A_α\n RDKit 3D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n -4.6830 11.2890 -2.4470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6310 12.7040 -2.4250 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.1960 13.1840 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5850 13.2960 -3.3820 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6160 12.2900 -3.6710 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8350 14.6470 -1.3210 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9260 14.4910 -2.6250 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8870 15.6860 -3.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2190 15.4030 -0.0650 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.1320 15.3940 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8640 15.0450 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2120 15.4190 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1120 15.1950 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8160 15.1920 -0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3210 15.2530 -0.6420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7310 14.6780 1.6990 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5360 14.9520 0.7390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4810 14.9470 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 6 3 1 1\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 6 9 1 0\n 6 10 1 0\n 9 11 1 1\n 9 12 1 0\n 10 13 1 0\n 11 14 1 0\n 13 15 2 0\n 11 16 2 0\n 12 17 1 0\n 13 17 1 0\n 14 18 1 0\nM END\n","name":"3VFQ_0_A_γ-EU0342_0_A_α","smiles":"CNC(=O)[C@@H]1CNC(=O)C[C@]12C[C@H](O)[C@H](O)[C@H]2C","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5901,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.732207,"runtime":34.731629,"comRMSD":0.441033,"∆∆G":-6.564428,"N_constrained_atoms":18,"LE":-0.36469,"%Rank":4.012015,"∆G_bound":-4.832221,"N_hits":2,"N_unconstrained_atoms":0,"_id":4000},"text_scores":{"smiles":"CNC(=O)C1CNC(=O)CC12CC(O)C(O)C2C","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4001,"sdf_info":"x0159_0_B_β-x0253_0_A_α\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n 1.8120 8.2800 -10.0180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4180 8.8210 -11.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9130 9.8950 -11.7570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5330 8.4030 -11.6180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6740 10.5540 -11.4030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7870 10.2140 -12.7910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7830 9.2470 -12.6710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8280 11.2030 -13.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8570 9.2360 -13.5670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2250 10.2350 -9.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9140 11.1770 -14.6760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9130 10.2090 -14.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8150 10.9540 -8.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7460 9.2750 -9.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0990 9.0740 -8.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4840 10.7940 -7.6260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1310 8.0560 -7.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1220 11.6150 -6.5470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4760 9.8450 -7.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3830 11.8680 -5.4210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 12.0530 -6.6310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9520 12.7850 -4.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7830 12.2450 -3.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2960 12.7020 -2.0340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0190 11.1670 -2.9790 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 3 5 1 0\n 3 6 1 0\n 4 7 1 0\n 6 7 2 0\n 6 8 1 0\n 7 9 1 0\n 5 10 1 0\n 8 11 2 0\n 9 12 2 0\n 11 12 1 0\n 10 13 2 0\n 10 14 1 0\n 14 15 2 0\n 13 16 1 0\n 15 17 1 0\n 16 18 1 0\n 15 19 1 0\n 16 19 2 0\n 18 20 1 0\n 18 21 2 0\n 20 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 25 1 0\nM END\n","name":"x0159_0_B_β-x0253_0_A_α","smiles":"Cc1cc(Cn2c(N)nc3ccccc32)cc(C(=O)NCC(=O)O)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5561,"computed_set":"netFPt9","computed_inspirations":[27359,27364],"numerical_scores":{"∆G_unbound":0.533696,"runtime":41.046984,"comRMSD":0.345341,"∆∆G":-4.145756,"N_constrained_atoms":24,"LE":-0.16583,"%Rank":4.033469,"∆G_bound":-3.61206,"N_hits":2,"N_unconstrained_atoms":1,"_id":4001},"text_scores":{"smiles":"Cc1cc(Cn2c(N)nc3ccccc32)cc(C(=O)NCC(=O)O)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4002,"sdf_info":"5CMS_0_G_β-x0592_0_A_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -1.2130 12.8150 -4.0230 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9900 14.2070 -3.8420 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1610 14.5390 -2.5990 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0050 14.6050 -4.9260 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8300 13.5010 -5.2700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8840 14.6370 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3850 15.8400 -2.9390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7220 15.8160 -4.3390 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3960 17.1590 -4.9850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3560 14.6760 -1.3330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1540 14.7800 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6630 14.8650 0.9600 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6040 14.8160 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4530 15.1470 -1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4970 14.5290 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7530 15.0730 -1.1460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7560 14.6960 0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0190 14.5120 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8230 14.0680 2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0920 15.0340 3.0360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 1\n 3 7 1 0\n 4 8 1 0\n 7 8 1 0\n 8 9 1 6\n 6 10 1 0\n 10 11 2 3\n 11 12 1 0\n 11 13 1 0\n 13 14 1 0\n 13 15 2 0\n 14 16 2 0\n 15 17 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\nM END\n","name":"5CMS_0_G_β-x0592_0_A_α","smiles":"C[C@H]1O[C@@H](CN=C(N)c2cnn(CCO)c2)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5518,"computed_set":"netFPt9","computed_inspirations":[27389],"numerical_scores":{"∆G_unbound":0.323331,"runtime":28.64389,"comRMSD":0.33783,"∆∆G":-7.607993,"N_constrained_atoms":19,"LE":-0.3804,"%Rank":4.054924,"∆G_bound":-7.284662,"N_hits":2,"N_unconstrained_atoms":1,"_id":4002},"text_scores":{"smiles":"CC1OC(CN=C(N)c2cnn(CCO)c2)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4003,"sdf_info":"x0104_0_A_α-x0290_0_A_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -7.7040 15.0010 3.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9930 15.3400 4.6830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1410 15.2140 5.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4970 14.8010 2.3800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8270 14.4600 1.2320 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5640 13.7030 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3160 15.2350 6.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6460 14.9980 4.5830 S 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3510 14.3740 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6820 15.0730 7.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.5130 14.9340 6.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3980 14.6670 -0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1760 14.6650 1.3870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8550 14.6150 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8010 14.5540 1.7750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6700 14.6280 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5580 14.5070 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3730 14.5760 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1710 14.5870 -2.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2920 14.5150 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 2 3\n 4 5 1 0\n 5 6 1 0\n 3 7 2 0\n 3 8 1 0\n 6 9 1 0\n 7 10 1 0\n 8 11 1 0\n 10 11 2 0\n 9 12 2 0\n 9 13 1 0\n 13 14 1 0\n 14 15 2 0\n 14 16 1 0\n 15 17 1 0\n 16 18 2 0\n 18 19 1 0\n 17 20 2 0\n 18 20 1 0\nM END\n","name":"x0104_0_A_α-x0290_0_A_α","smiles":"Cc1ccnc(NC(=O)CNN=CNc2cccs2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5752,"computed_set":"netFPt9","computed_inspirations":[27354,27367],"numerical_scores":{"∆G_unbound":1.386831,"runtime":36.247253,"comRMSD":0.50037,"∆∆G":-8.040705,"N_constrained_atoms":20,"LE":-0.402035,"%Rank":4.076378,"∆G_bound":-6.653874,"N_hits":2,"N_unconstrained_atoms":0,"_id":4003},"text_scores":{"smiles":"Cc1ccnc(NC(=O)CNN=CNc2cccs2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4004,"sdf_info":"x0290_0_A_α-x0104_0_A_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -7.6010 13.9170 1.2240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4020 14.9430 1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6720 15.4290 2.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2880 13.7980 1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2060 14.2700 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4060 14.3110 -0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9970 14.6550 1.3610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2950 15.1120 4.1370 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7360 14.6220 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1890 15.0670 5.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7430 14.5510 1.7210 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4930 14.6530 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0290 15.1020 6.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.8590 14.9520 4.7610 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4770 14.5070 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1770 14.6080 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.2780 15.0340 7.2490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.3520 14.9480 6.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9030 14.6440 -2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1450 14.5330 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 1 4 1 0\n 4 5 1 0\n 5 6 2 0\n 5 7 1 0\n 3 8 1 0\n 7 9 1 0\n 8 10 1 0\n 9 11 2 0\n 9 12 1 0\n 10 13 2 0\n 10 14 1 0\n 11 15 1 0\n 12 16 2 0\n 13 17 1 0\n 14 18 1 0\n 17 18 2 0\n 16 19 1 0\n 15 20 2 0\n 16 20 1 0\nM END\n","name":"x0290_0_A_α-x0104_0_A_α","smiles":"Cc1ccnc(NC(=O)CNC=CNc2cccs2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5753,"computed_set":"netFPt9","computed_inspirations":[27354,27367],"numerical_scores":{"∆G_unbound":-0.018089,"runtime":29.290494,"comRMSD":0.465766,"∆∆G":-6.642003,"N_constrained_atoms":20,"LE":-0.3321,"%Rank":4.097833,"∆G_bound":-6.660092,"N_hits":2,"N_unconstrained_atoms":0,"_id":4004},"text_scores":{"smiles":"Cc1ccnc(NC(=O)CNC=CNc2cccs2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4005,"sdf_info":"x0574_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 28 31 0 0 0 0 0 0 0 0999 V2000\n 0.0080 13.9560 1.6840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1020 14.4720 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0040 14.8370 1.8900 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2740 14.5320 -0.7860 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4050 14.2240 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1010 15.3630 1.1690 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8800 15.0330 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9460 14.4810 -1.5790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4550 15.0340 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9570 15.2070 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4560 14.9300 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1890 15.1480 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4870 13.6570 -2.4410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7660 14.6440 0.9860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5690 13.4770 -3.9500 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2750 12.6540 -1.9790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1200 14.5640 2.3640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5320 14.3260 -4.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2410 12.0440 -3.9920 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1070 11.5740 -2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2900 10.4530 -2.2200 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2660 11.3540 -5.1170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2050 11.5820 -6.4140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2750 10.3900 -4.9450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3090 10.8700 -7.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7930 9.6760 -6.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3050 9.9180 -7.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9360 9.0360 -8.6350 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 3 6 1 0\n 4 7 2 0\n 6 7 1 0\n 5 8 1 0\n 6 9 1 1\n 7 10 1 0\n 9 11 2 0\n 10 12 2 0\n 11 12 1 0\n 8 13 2 3\n 11 14 1 0\n 13 15 1 0\n 13 16 1 0\n 14 17 1 0\n 15 18 1 6\n 15 19 1 0\n 16 20 1 0\n 19 20 1 0\n 20 21 2 0\n 19 22 1 0\n 22 23 2 0\n 22 24 1 0\n 23 25 1 0\n 24 26 2 0\n 25 27 2 0\n 26 27 1 0\n 27 28 1 0\nM END\n","name":"x0574_0_A_α-x1015_0_A_α","smiles":"COC1=C[C@H]2N=C(N)S(CN=C3NC(=O)N(c4ccc(Cl)cc4)[C@H]3C)=C2C=C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5588,"computed_set":"netFPt9","computed_inspirations":[27386,27454],"numerical_scores":{"∆G_unbound":0.397133,"runtime":69.591456,"comRMSD":0.505731,"∆∆G":-10.427828,"N_constrained_atoms":27,"LE":-0.372422,"%Rank":4.119288,"∆G_bound":-10.030695,"N_hits":2,"N_unconstrained_atoms":1,"_id":4005},"text_scores":{"smiles":"COC1=CC2N=C(N)S(CN=C3NC(=O)N(c4ccc(Cl)cc4)C3C)=C2C=C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4006,"sdf_info":"x0685_0_A_α-x0253_0_A_α\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -6.0560 14.9320 2.7270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4840 14.6640 2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7160 13.1960 3.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3760 14.9580 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9950 15.0560 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1530 14.8950 0.4090 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3750 15.1000 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5270 14.9430 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1580 15.0470 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5510 15.0980 -2.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9900 15.1370 -3.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2290 15.1530 -4.5200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0710 14.1530 -4.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8330 13.5230 -3.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3830 12.5760 -3.0250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2460 12.9290 -1.9570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0120 11.2270 -2.7680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1290 12.6140 -4.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4280 11.9420 -5.4570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1450 11.6710 -6.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2570 12.1260 -6.6920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5280 10.7760 -7.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4460 9.8730 -7.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8710 10.7940 -8.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0710 9.0010 -8.0690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2550 9.9300 -9.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1130 8.0410 -7.5800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7130 9.0360 -9.4230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 4 5 2 0\n 4 6 1 0\n 5 7 1 0\n 6 8 2 0\n 7 9 2 0\n 8 9 1 0\n 9 10 1 0\n 10 11 3 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 17 1 0\n 15 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 2 0\n 22 24 1 0\n 23 25 1 0\n 24 26 2 0\n 25 27 1 0\n 25 28 2 0\n 26 28 1 0\nM END\n","name":"x0685_0_A_α-x0253_0_A_α","smiles":"CCNc1ccc(C#CCCCC(O)(O)CNC(=O)c2cccc(C)c2)cn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5363,"computed_set":"netFPt9","computed_inspirations":[27364,30185],"numerical_scores":{"∆G_unbound":0.405215,"runtime":75.919182,"comRMSD":0.2236,"∆∆G":-7.824541,"N_constrained_atoms":25,"LE":-0.279448,"%Rank":4.140742,"∆G_bound":-7.419326,"N_hits":2,"N_unconstrained_atoms":3,"_id":4006},"text_scores":{"smiles":"CCNc1ccc(C#CCCCC(O)(O)CNC(=O)c2cccc(C)c2)cn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4007,"sdf_info":"x0253_0_A_α-x0766_0_A_α\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n 0.6120 11.3960 -5.3880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2070 11.4400 -6.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2130 12.0860 -6.7450 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4760 11.3490 -4.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9040 12.1940 -3.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5580 10.6420 -7.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8730 12.6980 -2.2340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0600 11.3270 -2.4140 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4260 9.7390 -7.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8720 10.7450 -9.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1550 13.3570 -3.8070 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0980 8.9420 -8.1840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2060 9.9530 -9.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9760 13.8930 -5.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0210 14.5850 -2.8850 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1520 7.9800 -7.7280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7740 9.0550 -9.5390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4370 15.2850 -4.6120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2940 15.7910 -3.7690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3370 14.6740 -2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5980 14.7300 -2.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4410 14.7150 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7390 14.8020 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8520 14.8350 -1.5710 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 4 5 1 0\n 2 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 9 2 0\n 6 10 1 0\n 11 5 1 1\n 9 12 1 0\n 10 13 2 0\n 11 14 1 0\n 11 15 1 0\n 12 16 1 0\n 12 17 2 0\n 13 17 1 0\n 14 18 1 0\n 15 19 1 0\n 18 19 1 0\n 15 20 1 6\n 20 21 2 0\n 20 22 1 0\n 22 23 2 0\n 21 24 1 0\n 23 24 1 0\nM END\n","name":"x0253_0_A_α-x0766_0_A_α","smiles":"Cc1cccc(C(=O)NCC(O)(O)[C@@H]2CCC[C@H]2c2ccsc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5754,"computed_set":"netFPt9","computed_inspirations":[27364,27411],"numerical_scores":{"∆G_unbound":0.779836,"runtime":39.482195,"comRMSD":0.530088,"∆∆G":-7.701765,"N_constrained_atoms":24,"LE":-0.320907,"%Rank":4.162197,"∆G_bound":-6.92193,"N_hits":2,"N_unconstrained_atoms":0,"_id":4007},"text_scores":{"smiles":"Cc1cccc(C(=O)NCC(O)(O)C2CCCC2c2ccsc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4008,"sdf_info":"5CMS_0_R_γ-1VHU_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -0.3730 12.5350 -3.7330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4330 13.7070 -3.8290 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0460 14.7830 -2.8270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2400 14.3980 -5.1700 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4100 14.1080 -5.9130 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4700 16.0110 -3.4380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0230 15.9020 -4.7930 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5930 16.9730 -5.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5420 18.4260 -5.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3940 19.1690 -6.1250 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0240 19.8370 -7.5670 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2920 18.7080 -8.6540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1600 20.9290 -7.4960 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5030 20.6400 -8.1490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9290 21.9570 -7.5390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3200 22.4180 -7.6860 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6590 22.8020 -9.0540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7090 23.4950 -6.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1460 23.1210 -9.1830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1780 23.8670 -6.9650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4770 24.2080 -8.3240 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 6\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 11 10 1 0\n 11 12 1 0\n 11 13 1 0\n 11 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 1 0\n 17 19 1 0\n 18 20 1 0\n 19 21 1 0\n 20 21 1 0\nM END\n","name":"5CMS_0_R_γ-1VHU_0_A_α","smiles":"O[C@@H]1[C@H](CCOS(O)(O)CCN2CCOCC2)OC[C@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5902,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.074915,"runtime":43.924487,"comRMSD":0.467122,"∆∆G":-12.188249,"N_constrained_atoms":20,"LE":-0.580393,"%Rank":4.183652,"∆G_bound":-11.113334,"N_hits":2,"N_unconstrained_atoms":1,"_id":4008},"text_scores":{"smiles":"OC1COC(CCOS(O)(O)CCN2CCOCC2)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4009,"sdf_info":"x0465_0_A_α-x0626_0_A_α\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n 2.3260 13.0090 -5.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9370 12.4480 -4.8710 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6290 11.3440 -5.7080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6130 12.3030 -3.4050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4870 13.3580 -2.7090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4840 11.0380 -2.9280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5970 10.7570 -5.7330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1820 13.1670 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7070 9.6720 -6.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7150 11.1250 -4.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3470 9.2920 -7.3490 F 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5810 14.4450 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8940 8.9650 -6.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9140 10.4170 -5.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1130 14.5590 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0050 9.3380 -5.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5550 14.6830 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4950 14.7000 1.4770 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0520 14.7870 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6850 14.8240 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7460 14.9240 -0.7910 S 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9120 14.8840 1.4740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0960 14.7000 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1350 14.8450 -0.4040 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3300 14.3340 1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6100 14.6670 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 4 6 1 0\n 3 7 1 0\n 5 8 1 0\n 7 9 2 0\n 7 10 1 0\n 9 11 1 0\n 8 12 1 0\n 9 13 1 0\n 10 14 2 0\n 12 15 1 0\n 13 16 2 0\n 14 16 1 0\n 15 17 1 0\n 17 18 1 0\n 17 19 2 0\n 18 20 2 0\n 19 21 1 0\n 20 21 1 0\n 20 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\nM END\n","name":"x0465_0_A_α-x0626_0_A_α","smiles":"CCC(=O)Nc1nc(CCCN=C(O)[C@@H](C)Oc2ccccc2F)cs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5437,"computed_set":"netFPt9","computed_inspirations":[27378,27392],"numerical_scores":{"∆G_unbound":0.771647,"runtime":49.633162,"comRMSD":0.321963,"∆∆G":-8.302958,"N_constrained_atoms":24,"LE":-0.319345,"%Rank":4.205106,"∆G_bound":-7.531312,"N_hits":2,"N_unconstrained_atoms":2,"_id":4009},"text_scores":{"smiles":"CCC(=O)Nc1nc(CCCN=C(O)[C@@H](C)Oc2ccccc2F)cs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4010,"sdf_info":"x0969_0_A_α-x0471_0_A_α\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -6.5080 15.0170 2.8150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3280 14.6630 1.4440 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.5810 14.8390 0.6680 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2420 15.2480 0.6850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7170 14.0220 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0250 14.5100 -0.7690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7710 15.3260 -0.6790 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9020 15.1370 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5800 13.8780 2.5690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6890 15.0620 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9760 14.9760 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9600 14.8450 3.4890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3900 14.9070 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4220 15.9440 3.1730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7460 14.4120 4.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9870 13.7100 5.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3650 15.6000 5.8350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 3 5 1 0\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 4 8 1 0\n 5 9 1 0\n 7 10 1 6\n 8 11 2 0\n 9 12 1 0\n 10 13 2 0\n 11 13 1 0\n 12 14 2 0\n 12 15 1 0\n 15 16 1 0\n 15 17 1 0\nM END\n","name":"x0969_0_A_α-x0471_0_A_α","smiles":"CC(C)C(=O)NCN1N[C@@H]2C=CC=CN2[C@H]1N","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5755,"computed_set":"netFPt9","computed_inspirations":[27380,27452],"numerical_scores":{"∆G_unbound":0.440463,"runtime":30.615907,"comRMSD":0.334185,"∆∆G":-3.142809,"N_constrained_atoms":17,"LE":-0.184871,"%Rank":4.226561,"∆G_bound":-2.702346,"N_hits":2,"N_unconstrained_atoms":0,"_id":4010},"text_scores":{"smiles":"CC(C)C(=O)NCN1NC2C=CC=CN2C1N","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4011,"sdf_info":"x0689_0_A_α-x0290_0_A_α\n RDKit 3D\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n -3.8570 14.7520 1.4370 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0270 14.6520 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1790 14.8230 -0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5790 14.6690 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2350 14.2530 1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3880 14.7070 -0.4250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5820 14.5460 1.7880 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4370 13.9200 0.7890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1270 14.6200 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3360 14.4620 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4670 14.9520 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9600 14.6640 -2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0410 14.4980 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 6 9 1 0\n 7 10 2 0\n 8 11 1 0\n 9 12 1 0\n 9 13 2 0\n 10 13 1 0\nM END\n","name":"x0689_0_A_α-x0290_0_A_α","smiles":"CNCC(=O)Nc1nccc(C)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5756,"computed_set":"netFPt9","computed_inspirations":[27367,27401],"numerical_scores":{"∆G_unbound":0.484229,"runtime":35.578773,"comRMSD":0.382882,"∆∆G":-6.221487,"N_constrained_atoms":13,"LE":-0.478576,"%Rank":4.248015,"∆G_bound":-5.737258,"N_hits":2,"N_unconstrained_atoms":0,"_id":4011},"text_scores":{"smiles":"CNCC(=O)Nc1nccc(C)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4012,"sdf_info":"x0104_0_A_β-x0128_0_A_α\n RDKit 3D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n -7.0800 14.9090 2.3260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9780 15.1180 3.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2400 15.1850 3.0450 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2730 14.7750 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6500 15.3560 4.6390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9140 14.6910 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0150 14.7390 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2870 14.5800 -0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3700 14.6310 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4750 16.1240 5.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0230 14.5530 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0980 17.2350 4.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6650 15.7720 6.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4130 14.4400 -2.4850 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9090 18.0030 5.7340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5020 16.5780 7.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1680 15.1250 -2.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1140 17.6880 7.0150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 6 8 1 0\n 7 9 2 0\n 5 10 1 0\n 8 11 2 0\n 9 11 1 0\n 10 12 2 0\n 10 13 1 0\n 11 14 1 0\n 12 15 1 0\n 13 16 2 0\n 14 17 1 0\n 15 18 2 0\n 16 18 1 0\nM END\n","name":"x0104_0_A_β-x0128_0_A_α","smiles":"COc1ccc(NC(=O)Nc2cccnc2)cn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5757,"computed_set":"netFPt9","computed_inspirations":[27354,27355],"numerical_scores":{"∆G_unbound":0.434444,"runtime":32.924776,"comRMSD":0.423925,"∆∆G":-5.737202,"N_constrained_atoms":18,"LE":-0.318733,"%Rank":4.26947,"∆G_bound":-5.302757,"N_hits":2,"N_unconstrained_atoms":0,"_id":4012},"text_scores":{"smiles":"COc1ccc(NC(=O)Nc2cccnc2)cn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4013,"sdf_info":"x0844_0_A_α-x0128_0_A_α\n RDKit 3D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n -7.7760 14.8130 -0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5590 14.8260 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9450 14.8640 1.2450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6420 14.8020 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7220 14.4020 2.3540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5860 15.0840 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3240 14.9410 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1520 14.8820 -2.4490 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7790 15.1670 2.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7730 15.1280 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7110 15.6140 2.2330 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5910 15.3150 4.2590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3890 16.0240 5.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0850 17.1670 4.8010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5390 15.6610 6.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8760 17.9270 5.5970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3470 16.4240 7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9890 17.5390 6.8780 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 3 6 1 0\n 4 7 2 0\n 7 8 1 0\n 5 9 1 0\n 6 10 2 0\n 7 10 1 0\n 9 11 2 0\n 9 12 1 0\n 12 13 1 0\n 13 14 2 0\n 13 15 1 0\n 14 16 1 0\n 15 17 2 0\n 16 18 2 0\n 17 18 1 0\nM END\n","name":"x0844_0_A_α-x0128_0_A_α","smiles":"O=C(Nc1cccnc1)Nn1ccc(Br)cc1=O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5758,"computed_set":"netFPt9","computed_inspirations":[27355,27420],"numerical_scores":{"∆G_unbound":0.845685,"runtime":28.259544,"comRMSD":0.448986,"∆∆G":-6.63632,"N_constrained_atoms":18,"LE":-0.368684,"%Rank":4.290925,"∆G_bound":-5.790635,"N_hits":2,"N_unconstrained_atoms":0,"_id":4013},"text_scores":{"smiles":"O=C(Nc1cccnc1)Nn1ccc(Br)cc1=O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4014,"sdf_info":"x0722_0_A_α-x0371_0_A_α\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n -4.4340 15.7690 2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4510 15.2730 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2820 14.9110 1.7900 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5360 15.1180 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7110 15.4340 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2800 14.6220 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5830 14.5300 0.7460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2320 14.0920 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6830 14.2420 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0130 14.7370 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1070 15.2520 -0.8230 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8810 13.4920 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6130 13.1310 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7310 14.1270 1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7210 14.4820 2.9740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5870 15.4070 3.5310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3340 16.1180 2.8560 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5390 15.4630 4.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0110 14.4030 5.6590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9410 16.4280 5.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0750 14.6920 6.9780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6430 15.9290 7.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 2 0\n 3 7 1 0\n 6 7 1 0\n 7 8 1 0\n 6 9 1 0\n 5 10 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 18 20 2 0\n 19 21 1 0\n 20 22 1 0\n 21 22 2 0\nM END\n","name":"x0722_0_A_α-x0371_0_A_α","smiles":"Cc1nn(C)c(C)c1CC(=O)NCCNC(=O)c1ccco1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5395,"computed_set":"netFPt9","computed_inspirations":[27371,27403],"numerical_scores":{"∆G_unbound":2.148345,"runtime":29.116318,"comRMSD":0.273598,"∆∆G":-9.620703,"N_constrained_atoms":20,"LE":-0.437305,"%Rank":4.312379,"∆G_bound":-7.472358,"N_hits":2,"N_unconstrained_atoms":2,"_id":4014},"text_scores":{"smiles":"Cc1nn(C)c(C)c1CC(=O)NCCNC(=O)c1ccco1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4015,"sdf_info":"x0685_0_A_α-x0844_0_A_α\n RDKit 3D\n\n 12 12 0 0 0 0 0 0 0 0999 V2000\n -5.9660 15.0720 2.7320 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2970 14.5300 3.0010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3800 13.0370 2.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3460 15.0310 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9580 15.1160 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1450 14.9210 0.3000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4250 14.8340 0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3640 15.1050 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5370 14.9160 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1560 15.0100 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5610 15.0120 -2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0860 15.0340 -3.4060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 5 8 1 0\n 6 9 2 0\n 8 10 2 0\n 9 10 1 0\n 10 11 1 0\n 11 12 3 0\nM CHG 2 6 1 7 -1\nM END\n","name":"x0685_0_A_α-x0844_0_A_α","smiles":"CCNc1ccc(C#N)c[n+]1[O-]","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5694,"computed_set":"netFPt9","computed_inspirations":[27420,30185],"numerical_scores":{"∆G_unbound":0.066414,"runtime":26.510093,"comRMSD":0.353958,"∆∆G":-5.65928,"N_constrained_atoms":12,"LE":-0.471607,"%Rank":4.333834,"∆G_bound":-5.592866,"N_hits":2,"N_unconstrained_atoms":0,"_id":4015},"text_scores":{"smiles":"CCNc1ccc(C#N)c[n+]1[O-]","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4016,"sdf_info":"x1015_0_A_α-x0895_1_A_α\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n -1.3370 14.3740 -4.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0250 13.6910 -3.8540 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0820 12.2250 -3.8920 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2090 13.8790 -2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0490 14.9560 -1.6990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3070 11.6920 -2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7210 12.7340 -1.8770 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4810 11.4560 -5.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3000 10.5190 -2.2670 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1990 15.0360 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0800 11.6660 -6.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4500 10.4480 -4.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4670 13.9170 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3130 10.8990 -7.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8450 9.6790 -5.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5210 14.4080 1.5000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2770 9.9050 -7.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7660 8.9550 -8.5800 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6780 14.6690 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9950 14.5260 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7960 15.0860 1.6410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3590 14.9650 -0.4880 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8510 14.9640 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0280 14.8640 1.0830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 3 8 1 0\n 6 9 2 0\n 5 10 1 0\n 8 11 2 0\n 8 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 2 0\n 13 16 1 0\n 14 17 2 0\n 15 17 1 0\n 17 18 1 0\n 16 19 2 3\n 19 20 1 0\n 19 21 1 0\n 20 22 1 0\n 21 23 1 0\n 22 23 1 0\n 23 24 2 0\nM END\n","name":"x1015_0_A_α-x0895_1_A_α","smiles":"C[C@H]1C(=NCCN=C2CNC(=O)N2)NC(=O)N1c1ccc(Cl)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5418,"computed_set":"netFPt9","computed_inspirations":[27425,27454],"numerical_scores":{"∆G_unbound":2.036681,"runtime":51.764229,"comRMSD":0.284216,"∆∆G":-8.139748,"N_constrained_atoms":22,"LE":-0.339156,"%Rank":4.355289,"∆G_bound":-6.103067,"N_hits":2,"N_unconstrained_atoms":2,"_id":4016},"text_scores":{"smiles":"CC1C(=NCCN=C2CNC(=O)N2)NC(=O)N1c1ccc(Cl)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4017,"sdf_info":"5cms_O_14_O_γ-x0253_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -1.7920 12.9450 -4.2650 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1220 14.2060 -4.3730 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7820 14.7110 -2.9780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2750 14.1170 -4.9430 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8830 12.8460 -4.5640 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2930 15.6610 -3.1360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8980 15.4280 -4.4240 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6160 16.6450 -5.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4090 11.8410 -5.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9430 12.4240 -3.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1450 11.6150 -6.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4740 12.9750 -2.2950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3160 11.2370 -3.0510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2470 12.0910 -6.7110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5010 10.7120 -7.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4790 9.7990 -7.1900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8680 10.7650 -8.9450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0900 8.9490 -8.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2620 9.9200 -9.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1400 7.9750 -7.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7110 9.0200 -9.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 5 9 1 0\n 5 10 1 0\n 9 11 1 0\n 10 12 2 0\n 10 13 1 0\n 11 14 2 0\n 11 15 1 0\n 15 16 2 0\n 15 17 1 0\n 16 18 1 0\n 17 19 2 0\n 18 20 1 0\n 18 21 2 0\n 19 21 1 0\nM END\n","name":"5cms_O_14_O_γ-x0253_0_A_α","smiles":"Cc1cccc(C(=O)NN(C(=O)O)[C@H]2[C@@H](O)CO[C@@H]2C)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5759,"computed_set":"netFPt9","computed_inspirations":[27364],"numerical_scores":{"∆G_unbound":2.092979,"runtime":32.518126,"comRMSD":0.412744,"∆∆G":-3.705829,"N_constrained_atoms":21,"LE":-0.176468,"%Rank":4.376743,"∆G_bound":-1.61285,"N_hits":2,"N_unconstrained_atoms":0,"_id":4017},"text_scores":{"smiles":"Cc1cccc(C(=O)NN(C(=O)O)C2C(O)COC2C)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4018,"sdf_info":"x0727_0_A_α-x0724_0_A_α\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 0.1300 11.4260 -5.5770 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9020 12.3320 -4.7180 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4400 13.7660 -4.9170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7080 11.1050 -6.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6400 11.7430 -7.2000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7700 11.8920 -3.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1380 9.8950 -7.5270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0240 11.0460 -2.8430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6740 12.5430 -2.4530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1330 10.2150 -8.3190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2210 8.7510 -6.5660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2500 13.7860 -1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2690 9.5030 -7.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6220 8.3010 -6.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1450 13.6030 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2010 14.4290 -2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5210 14.5130 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5500 14.6600 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7300 14.4390 -1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7640 14.7220 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9500 14.5010 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9710 14.6380 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2090 14.6910 0.7800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4100 14.5680 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3730 14.8690 2.1350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7230 14.8770 2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3120 14.6830 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3800 15.0600 3.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7610 13.7660 4.2750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6830 13.7810 5.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 4 7 1 0\n 6 8 2 0\n 6 9 1 0\n 7 10 1 0\n 7 11 1 0\n 9 12 1 0\n 10 13 1 0\n 11 14 1 0\n 13 14 1 0\n 12 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 2 0\n 17 19 1 0\n 18 20 1 0\n 19 21 2 0\n 20 22 2 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 23 25 1 0\n 25 26 2 0\n 24 27 2 0\n 26 27 1 0\n 26 28 1 0\n 28 29 1 0\n 29 30 1 0\nM END\n","name":"x0727_0_A_α-x0724_0_A_α","smiles":"CNCc1cnn(-c2ccc(CCCOC(=O)[C@H](C)NC(=O)C3CCCC3)cc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5379,"computed_set":"netFPt9","computed_inspirations":[27404,27405],"numerical_scores":{"∆G_unbound":0.541669,"runtime":117.673761,"comRMSD":0.272727,"∆∆G":-7.915631,"N_constrained_atoms":27,"LE":-0.263854,"%Rank":4.398198,"∆G_bound":-7.373962,"N_hits":2,"N_unconstrained_atoms":3,"_id":4018},"text_scores":{"smiles":"CNCc1cnn(-c2ccc(CCCOC(=O)[C@H](C)NC(=O)C3CCCC3)cc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4019,"sdf_info":"5cms_P_15_P_β-x1015_0_A_α\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n -1.0810 20.7670 -8.7080 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2800 19.7610 -7.7920 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3670 19.4630 -6.7050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0380 20.2500 -7.3470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2020 18.4670 -8.7150 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6930 18.0640 -6.1060 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3590 17.1950 -6.1180 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8590 17.3940 -6.7330 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8730 18.3650 -4.5550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1570 16.6990 -4.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9630 16.0320 -4.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1010 14.5190 -4.2970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1410 13.6620 -3.9850 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1360 12.2240 -3.9120 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4950 13.9060 -2.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5600 14.9910 -1.9480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2760 11.6950 -2.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7370 12.7190 -1.9150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5150 11.4340 -5.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2550 10.5240 -2.2890 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0530 11.6420 -6.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4700 10.4170 -4.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3230 10.8580 -7.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8490 9.6290 -5.9870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2730 9.8550 -7.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7390 8.8880 -8.5720 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 1\n 7 10 1 0\n 10 11 1 0\n 11 12 1 0\n 13 12 1 1\n 13 14 1 0\n 13 15 1 0\n 15 16 2 0\n 14 17 1 0\n 15 18 1 0\n 17 18 1 0\n 14 19 1 0\n 17 20 2 0\n 19 21 2 0\n 19 22 1 0\n 21 23 1 0\n 22 24 2 0\n 23 25 2 0\n 24 25 1 0\n 25 26 1 0\nM END\n","name":"5cms_P_15_P_β-x1015_0_A_α","smiles":"O=C1NC(=O)N(c2ccc(Cl)cc2)[C@H]1CCCO[P@@](=O)(O)OP(=O)(O)O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5446,"computed_set":"netFPt9","computed_inspirations":[27454],"numerical_scores":{"∆G_unbound":2.478588,"runtime":52.737226,"comRMSD":0.42871,"∆∆G":-13.612807,"N_constrained_atoms":24,"LE":-0.523569,"%Rank":4.419652,"∆G_bound":-11.134218,"N_hits":2,"N_unconstrained_atoms":2,"_id":4019},"text_scores":{"smiles":"O=C1NC(=O)N(c2ccc(Cl)cc2)C1CCCOP(=O)(O)OP(=O)(O)O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4020,"sdf_info":"x0662_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n 2.2860 9.3490 -11.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5110 8.2170 -10.8640 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7950 7.7260 -9.6920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9660 9.8950 -12.6210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9140 9.2260 -13.2860 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7480 11.1760 -13.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7330 8.7180 -9.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2900 10.0490 -14.2730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6170 11.2370 -14.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3190 9.6160 -15.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6470 8.0890 -8.9750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7210 9.0380 -8.4290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3010 9.8820 -7.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3470 10.8960 -7.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8590 9.6630 -5.9910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0370 11.6700 -6.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4730 10.4390 -4.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5190 11.4560 -5.0240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1310 12.2400 -3.9090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0020 13.6930 -3.9530 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2730 11.7350 -2.6610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3030 14.4240 -4.2580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2960 10.5680 -2.2610 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6610 12.7900 -1.8950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3990 13.9670 -2.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4780 15.0610 -1.9740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 3\n 2 3 1 0\n 1 4 1 0\n 4 5 2 0\n 4 6 1 0\n 3 7 1 0\n 5 8 1 0\n 6 9 2 0\n 8 9 1 0\n 8 10 1 0\n 7 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 0\n 13 15 1 0\n 14 16 1 0\n 15 17 2 0\n 16 18 2 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 1 0\n 20 22 1 1\n 21 23 2 0\n 21 24 1 0\n 20 25 1 0\n 24 25 1 0\n 25 26 2 0\nM END\n","name":"x0662_0_A_α-x1015_0_A_α","smiles":"C[C@H]1C(=O)NC(=O)N1c1ccc(CCCCN=Cc2ccn(C)n2)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5353,"computed_set":"netFPt9","computed_inspirations":[27396,27454],"numerical_scores":{"∆G_unbound":1.571358,"runtime":33.797157,"comRMSD":0.175683,"∆∆G":-7.374998,"N_constrained_atoms":23,"LE":-0.283654,"%Rank":4.441107,"∆G_bound":-5.80364,"N_hits":2,"N_unconstrained_atoms":3,"_id":4020},"text_scores":{"smiles":"CC1C(=O)NC(=O)N1c1ccc(CCCCN=Cc2ccn(C)n2)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4021,"sdf_info":"x0967_0_A_α-x0628_0_A_α\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n -1.0670 9.1160 -7.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9970 10.2960 -6.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9250 10.5440 -5.4100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0260 11.2000 -6.4760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3530 12.0670 -5.4950 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5050 11.6690 -4.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1660 12.3790 -3.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4750 13.2260 -5.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6370 12.9950 -4.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0690 13.5930 -3.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1900 12.3000 -3.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8850 14.8230 -3.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5180 11.2850 -2.9390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6100 12.9490 -1.9410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6930 14.8360 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0360 14.6740 -1.8740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0590 15.0120 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7880 14.6790 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8310 15.0260 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1070 14.5090 -0.9100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2170 14.8560 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0580 14.8560 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8930 14.5050 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4220 14.6730 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 6 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 1 0\n 7 10 1 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 12 15 1 0\n 15 16 2 0\n 15 17 1 0\n 16 18 1 0\n 17 19 2 0\n 18 20 2 0\n 18 21 1 0\n 19 21 1 0\n 21 22 2 0\n 20 23 1 0\n 22 24 1 0\n 23 24 2 0\nM END\n","name":"x0967_0_A_α-x0628_0_A_α","smiles":"Cc1nc(CCCc2ccc3cccnc3n2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5419,"computed_set":"netFPt9","computed_inspirations":[27393,27451],"numerical_scores":{"∆G_unbound":3.346315,"runtime":34.933215,"comRMSD":0.243708,"∆∆G":-6.125626,"N_constrained_atoms":22,"LE":-0.255234,"%Rank":4.462562,"∆G_bound":-2.779311,"N_hits":2,"N_unconstrained_atoms":2,"_id":4021},"text_scores":{"smiles":"Cc1nc(CCCc2ccc3cccnc3n2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4022,"sdf_info":"x0465_0_A_α-x0128_0_A_α\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n 2.0310 13.2510 -4.6360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6890 12.5350 -4.4600 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6610 11.5040 -5.4790 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6220 11.9210 -3.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7050 12.6070 -1.9610 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4600 10.5810 -2.9970 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5260 10.8290 -5.6480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8560 14.0530 -1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6500 9.7830 -6.5740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6280 11.1950 -4.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3920 9.4150 -7.3270 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0280 14.5850 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8540 9.1060 -6.7300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8420 10.5140 -5.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5560 14.4540 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9560 9.4720 -5.9580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4280 14.7660 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9390 14.8420 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5680 15.0880 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7470 14.6490 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9670 15.1280 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1460 14.6860 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8310 14.4710 2.4100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7530 14.9230 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8990 15.1740 2.9470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8690 15.5890 2.3280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6760 15.3240 4.3100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4480 16.0430 5.2570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1210 17.2030 4.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6020 15.6880 6.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8930 17.9820 5.6350 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3920 16.4730 7.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0120 17.6000 6.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 4 6 1 0\n 3 7 1 0\n 5 8 1 0\n 7 9 2 0\n 7 10 1 0\n 9 11 1 0\n 8 12 1 0\n 9 13 1 0\n 10 14 2 0\n 12 15 1 0\n 13 16 2 0\n 14 16 1 0\n 15 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 19 21 1 0\n 20 22 2 0\n 22 23 1 0\n 21 24 2 0\n 22 24 1 0\n 23 25 1 0\n 25 26 2 0\n 25 27 1 0\n 27 28 1 0\n 28 29 2 0\n 28 30 1 0\n 29 31 1 0\n 30 32 2 0\n 31 33 2 0\n 32 33 1 0\nM END\n","name":"x0465_0_A_α-x0128_0_A_α","smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCCCc1cccc(NC(=O)Nc2cccnc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5345,"computed_set":"netFPt9","computed_inspirations":[27355,27378],"numerical_scores":{"∆G_unbound":2.023191,"runtime":55.682088,"comRMSD":0.296363,"∆∆G":-12.897842,"N_constrained_atoms":29,"LE":-0.390844,"%Rank":4.484016,"∆G_bound":-10.87465,"N_hits":2,"N_unconstrained_atoms":4,"_id":4022},"text_scores":{"smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCCCc1cccc(NC(=O)Nc2cccnc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4023,"sdf_info":"x0421_0_A_α-x0864_0_A_α\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n -3.6600 15.1150 -2.9440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7040 14.9920 -1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4110 14.9310 -2.1630 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3090 14.9250 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3300 14.8090 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6920 14.9380 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6890 14.8300 -0.4440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9350 14.2430 -1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7030 14.8450 1.5190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8840 14.7810 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8510 12.7880 -1.9900 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2640 14.6610 1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6260 12.2440 -3.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5330 14.6630 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0620 13.3970 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4140 12.8290 -4.5330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5620 10.9000 -3.0670 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2170 11.8810 -5.4760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5650 11.5910 -5.4100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5560 11.3490 -6.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6020 11.8310 -6.8890 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0780 10.5400 -6.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0470 10.0840 -7.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2190 9.7080 -6.8500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9260 8.1300 -7.5480 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 2 4 1 0\n 3 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 6 9 1 0\n 7 10 2 0\n 9 10 1 0\n 8 11 1 0\n 10 12 1 0\n 11 13 2 3\n 12 14 1 0\n 12 15 1 0\n 14 15 1 0\n 13 16 1 0\n 13 17 1 0\n 16 18 1 0\n 18 19 1 0\n 18 20 1 0\n 20 21 2 0\n 19 22 2 0\n 20 23 1 0\n 22 24 1 0\n 23 24 2 0\n 24 25 1 0\nM END\n","name":"x0421_0_A_α-x0864_0_A_α","smiles":"NC(=NCCN=C(O)Cn1ccc(Br)cc1=O)c1c[nH]c(C2CC2)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5434,"computed_set":"netFPt9","computed_inspirations":[27374,27424],"numerical_scores":{"∆G_unbound":1.773728,"runtime":43.646142,"comRMSD":0.282615,"∆∆G":-6.981065,"N_constrained_atoms":23,"LE":-0.279243,"%Rank":4.505471,"∆G_bound":-5.207337,"N_hits":2,"N_unconstrained_atoms":2,"_id":4023},"text_scores":{"smiles":"NC(=NCCN=C(O)Cn1ccc(Br)cc1=O)c1c[nH]c(C2CC2)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4024,"sdf_info":"x0628_0_A_α-EU0481_0_A_α\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n -1.0620 9.1740 -7.2300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9980 10.3530 -6.3430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9320 10.6140 -5.3700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0170 11.2520 -6.4260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3500 12.1190 -5.4470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5060 11.7370 -4.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1710 12.4550 -3.6540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5130 13.2630 -5.2250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6150 12.9380 -4.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1520 13.6090 -3.9570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0740 12.2350 -3.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0070 14.8670 -3.0580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5730 11.1230 -2.9840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2020 12.9760 -1.8850 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8440 14.8740 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2210 15.0420 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2420 14.7140 -1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0130 14.7130 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9690 15.0520 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3510 14.5480 -0.7150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3630 14.8870 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0750 14.5480 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1500 14.8910 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5270 14.7160 1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3530 14.7170 2.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8760 13.7100 3.8820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 6 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 1 0\n 7 10 1 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 12 15 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 2 0\n 16 19 1 0\n 18 20 1 0\n 18 21 1 0\n 19 21 2 0\n 20 22 2 0\n 21 23 1 0\n 22 24 1 0\n 23 24 2 0\n 24 25 1 0\n 25 26 1 0\nM END\n","name":"x0628_0_A_α-EU0481_0_A_α","smiles":"Cc1nc(CCCc2ccc3cc(CN)cnc3c2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5448,"computed_set":"netFPt9","computed_inspirations":[27393],"numerical_scores":{"∆G_unbound":1.350476,"runtime":38.387442,"comRMSD":0.258143,"∆∆G":-4.626569,"N_constrained_atoms":24,"LE":-0.177945,"%Rank":4.526926,"∆G_bound":-3.276093,"N_hits":2,"N_unconstrained_atoms":2,"_id":4024},"text_scores":{"smiles":"Cc1nc(CCCc2ccc3cc(CN)cnc3c2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4025,"sdf_info":"x0253_0_A_α-x0805_0_A_α\n RDKit 3D\n\n 23 24 0 0 0 0 0 0 0 0999 V2000\n 0.4670 11.8910 -5.4880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1470 11.6290 -6.6260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2520 12.1080 -6.7260 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2280 12.5940 -4.4770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6250 12.6150 -3.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5240 10.7450 -7.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7080 12.6610 -2.1430 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1000 11.4480 -2.6980 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1540 13.9260 -2.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4480 9.8410 -7.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8600 10.7720 -9.0140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0820 8.9750 -8.1080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2340 9.9120 -9.9130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6190 13.8860 -2.5610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1230 8.0120 -7.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7350 9.0170 -9.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5580 13.0870 -3.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0390 14.7080 -1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9000 13.1380 -2.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3630 14.7760 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5770 15.6550 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3020 13.9840 -1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4080 15.2370 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 4 5 1 0\n 2 6 1 0\n 5 7 1 0\n 5 8 1 0\n 5 9 1 0\n 6 10 2 0\n 6 11 1 0\n 10 12 1 0\n 11 13 2 0\n 9 14 1 0\n 12 15 1 0\n 12 16 2 0\n 13 16 1 0\n 14 17 2 0\n 14 18 1 0\n 17 19 1 0\n 18 20 2 0\n 20 21 1 0\n 19 22 2 0\n 20 22 1 0\n 21 23 1 0\nM END\n","name":"x0253_0_A_α-x0805_0_A_α","smiles":"COc1cccc(CC(O)(O)CNC(=O)c2cccc(C)c2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5570,"computed_set":"netFPt9","computed_inspirations":[27364,27416],"numerical_scores":{"∆G_unbound":0.439278,"runtime":38.253249,"comRMSD":0.336036,"∆∆G":-4.809976,"N_constrained_atoms":22,"LE":-0.209129,"%Rank":4.54838,"∆G_bound":-4.370698,"N_hits":2,"N_unconstrained_atoms":1,"_id":4025},"text_scores":{"smiles":"COc1cccc(CC(O)(O)CNC(=O)c2cccc(C)c2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4026,"sdf_info":"x0950_0_A_α-x0722_0_A_α\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n 2.7600 13.0160 -4.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2770 12.6990 -4.4590 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9120 12.0420 -5.6610 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9860 11.9480 -3.1550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3500 10.9050 -3.0470 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5430 12.6220 -2.1250 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7120 13.6200 -1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 13.1800 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7500 14.3180 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3240 14.6740 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5820 15.1650 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6300 14.5670 0.8240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2860 14.1350 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7530 15.4910 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3420 14.9370 1.8590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5000 15.3020 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4770 15.7900 2.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0070 14.6870 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1480 15.1180 -0.7550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8150 13.4060 -0.1890 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 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 10 12 1 0\n 12 13 1 0\n 11 14 1 0\n 12 15 1 0\n 11 16 1 0\n 15 16 2 0\n 16 17 1 0\n 14 18 1 0\n 18 19 2 0\n 18 20 1 0\nM END\n","name":"x0950_0_A_α-x0722_0_A_α","smiles":"Cc1nn(C)c(CCCOC(=O)[C@@H](C)O)c1CC(N)=O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5381,"computed_set":"netFPt9","computed_inspirations":[27403,30187],"numerical_scores":{"∆G_unbound":3.693853,"runtime":32.852399,"comRMSD":0.276963,"∆∆G":-11.378576,"N_constrained_atoms":18,"LE":-0.568929,"%Rank":4.569835,"∆G_bound":-7.684724,"N_hits":2,"N_unconstrained_atoms":2,"_id":4026},"text_scores":{"smiles":"Cc1nn(C)c(CCCOC(=O)[C@@H](C)O)c1CC(N)=O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4027,"sdf_info":"x0471_0_A_α-x0253_0_A_α\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n -8.8450 14.1580 2.8030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1940 15.1880 3.6610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4580 16.3110 3.2510 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8730 14.3880 1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2670 14.8290 5.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4780 14.5740 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5760 13.3510 5.3800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9920 15.2650 5.8720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1410 14.9130 -0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3970 14.4440 1.5960 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3330 14.6920 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7650 14.9920 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8760 15.2870 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9650 14.6720 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5040 15.2570 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0360 14.9480 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5620 14.8910 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6040 14.8040 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0440 13.4390 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6890 13.4610 -2.2100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7030 12.4450 -2.9910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1690 11.2380 -2.7080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3490 12.6000 -4.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5690 11.9530 -5.4090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2150 11.6650 -6.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3070 12.1420 -6.7910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5650 10.7460 -7.5610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4870 9.9010 -7.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0240 10.7300 -8.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0800 9.0440 -8.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4350 9.8810 -9.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2070 8.1390 -7.7040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6140 9.0400 -9.4380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 9 1 0\n 6 10 2 0\n 10 11 1 0\n 9 12 1 0\n 11 12 2 0\n 12 13 1 0\n 11 14 1 0\n 13 15 2 0\n 14 16 2 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 2 3\n 21 22 1 0\n 21 23 1 0\n 23 24 1 0\n 24 25 1 0\n 25 26 2 0\n 25 27 1 0\n 27 28 2 0\n 27 29 1 0\n 28 30 1 0\n 29 31 2 0\n 30 32 1 0\n 30 33 2 0\n 31 33 1 0\nM END\n","name":"x0471_0_A_α-x0253_0_A_α","smiles":"Cc1cccc(C(=O)NCC(O)=NCCCc2ccc3[nH]c(CNC(=O)C(C)C)nc3c2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5746,"computed_set":"netFPt9","computed_inspirations":[27364,27380],"numerical_scores":{"∆G_unbound":1.184708,"runtime":63.001931,"comRMSD":0.345091,"∆∆G":-8.824668,"N_constrained_atoms":30,"LE":-0.267414,"%Rank":4.591289,"∆G_bound":-7.639959,"N_hits":2,"N_unconstrained_atoms":3,"_id":4027},"text_scores":{"smiles":"Cc1cccc(C(=O)NCC(O)=NCCCc2ccc3[nH]c(CNC(=O)C(C)C)nc3c2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4028,"sdf_info":"5cms_O_14_O_γ-3q6z_0_A_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.4010 12.5400 -4.1430 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2240 13.3050 -3.9750 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2930 14.2910 -2.7960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0780 14.1920 -5.1780 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4960 14.0910 -5.3620 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0550 15.5880 -3.3040 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4020 15.5570 -4.6620 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0720 16.8270 -5.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2340 18.0270 -5.7180 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5410 19.2750 -6.3760 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9580 18.4300 -4.5020 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2900 17.4260 -6.7790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2780 19.7010 -7.8380 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6020 20.4990 -8.2030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0960 18.6530 -8.8080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7720 20.8940 -7.7140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 2 0\n 9 12 1 6\n 10 13 1 0\n 13 14 1 0\n 13 15 2 0\n 13 16 1 0\nM END\n","name":"5cms_O_14_O_γ-3q6z_0_A_β","smiles":"O=P(O)(O)O[P@@](=O)(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5890,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.057935,"runtime":27.445344,"comRMSD":0.570925,"∆∆G":-10.970894,"N_constrained_atoms":16,"LE":-0.685681,"%Rank":4.612744,"∆G_bound":-9.912959,"N_hits":2,"N_unconstrained_atoms":0,"_id":4028},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4029,"sdf_info":"x0091_0_B_α-x0729_1_B_α\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 12.7410 21.1560 13.6660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1820 21.9730 14.7330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2730 19.7590 13.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7000 21.5730 12.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9860 20.8850 11.7670 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3200 22.7950 12.9800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1800 18.7750 14.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6910 17.7570 15.0020 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6010 18.7460 14.2770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.6890 22.9510 12.5530 C 0 0 2 0 0 0 0 0 0 0 0 0\n 13.7810 17.0610 15.4870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9210 17.6550 15.0510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7200 23.5450 13.4540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.3460 24.2730 12.1960 C 0 0 1 0 0 0 0 0 0 0 0 0\n 16.1810 17.0250 15.4850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2330 24.3740 10.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.4260 25.7350 10.2610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.5660 25.8500 9.3320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 19.0040 27.2330 8.7900 S 0 0 2 0 0 0 0 0 0 0 0 0\n 19.5950 28.2880 9.5840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6760 27.9750 7.8600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.2160 26.8150 7.6660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 21.6320 27.0040 7.9660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.8770 26.5880 6.2560 C 0 0 2 0 0 0 0 0 0 0 0 0\n 20.0490 25.1050 5.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.3280 27.9740 7.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.5620 27.5570 5.2770 C 0 0 2 0 0 0 0 0 0 0 0 0\n 20.2470 27.2570 3.8710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.0610 27.6510 5.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.9870 27.0520 2.7630 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 1 4 1 0\n 4 5 2 0\n 4 6 1 0\n 3 7 1 0\n 7 8 2 0\n 7 9 1 0\n 10 6 1 1\n 8 11 1 0\n 9 12 2 0\n 11 12 1 0\n 10 13 1 0\n 10 14 1 0\n 13 14 1 0\n 12 15 1 0\n 14 16 1 6\n 16 17 1 0\n 17 18 1 0\n 18 19 2 0\n 19 20 2 0\n 19 21 1 6\n 19 22 1 0\n 22 23 1 0\n 22 24 1 0\n 24 25 1 6\n 23 26 1 0\n 24 27 1 0\n 27 28 1 6\n 26 29 1 0\n 27 29 1 0\n 28 30 3 0\nM END\n","name":"x0091_0_B_α-x0729_1_B_α","smiles":"Cc1cc(CN(C)C(=O)N[C@@H]2C[C@H]2CCN=[S@@](C)(=O)N2CCC[C@@H](C#N)[C@H]2C)no1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5483,"computed_set":"netFPt9","computed_inspirations":[27353,27407],"numerical_scores":{"∆G_unbound":1.055747,"runtime":66.23064,"comRMSD":0.383425,"∆∆G":-7.534497,"N_constrained_atoms":28,"LE":-0.25115,"%Rank":4.634199,"∆G_bound":-6.47875,"N_hits":2,"N_unconstrained_atoms":2,"_id":4029},"text_scores":{"smiles":"Cc1cc(CN(C)C(=O)NC2CC2CCN=S(C)(=O)N2CCCC(C#N)C2C)no1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4030,"sdf_info":"x0685_1_A_α-x0631_0_A_β\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -1.3840 10.5140 -5.1450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5280 11.8280 -4.4640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1880 12.5200 -4.1900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9560 10.5980 -6.5890 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4360 9.1910 -7.1990 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1330 11.1940 -7.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6160 11.9620 -2.6850 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2390 8.7740 -8.4470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9220 11.2200 -8.8790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9730 9.4120 -7.6470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 8.1000 -6.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1630 12.3220 -2.8810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3530 10.3840 -2.5380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0250 12.7190 -1.4030 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5500 9.8630 -9.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1840 9.1310 -9.0420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2840 10.7830 -7.5250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2490 7.8620 -6.0510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0670 10.4390 -9.6980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6370 11.3470 -8.6480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 4 5 1 0\n 4 6 1 0\n 3 7 1 0\n 5 8 1 0\n 6 9 1 0\n 5 10 1 0\n 5 11 1 1\n 7 12 1 0\n 7 13 1 0\n 7 14 1 0\n 8 15 1 0\n 9 15 1 0\n 10 16 1 0\n 10 17 1 0\n 11 18 1 0\n 16 19 1 0\n 17 20 1 0\n 19 20 1 0\nM END\n","name":"x0685_1_A_α-x0631_0_A_β","smiles":"CC[C@@]1(N2NCNN2)CCCC[C@H]1NCCS(O)(O)O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5760,"computed_set":"netFPt9","computed_inspirations":[27394,30185],"numerical_scores":{"∆G_unbound":0.869583,"runtime":30.070677,"comRMSD":0.435012,"∆∆G":-4.907155,"N_constrained_atoms":20,"LE":-0.245358,"%Rank":4.655653,"∆G_bound":-4.037572,"N_hits":2,"N_unconstrained_atoms":0,"_id":4030},"text_scores":{"smiles":"CCC1(N2NCNN2)CCCCC1NCCS(O)(O)O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4031,"sdf_info":"5CMS_0_M_γ-6WOJ_0_C_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.7010 12.7420 -4.3910 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5120 13.3800 -4.0650 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6630 14.3630 -2.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0060 14.2410 -5.1880 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3840 14.0470 -5.1880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0460 15.5330 -3.3630 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4340 15.5700 -4.6860 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0060 16.8700 -5.3820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3480 17.9710 -5.6870 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5990 19.2460 -6.0880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8200 18.9640 -4.4150 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2940 18.0000 -6.9850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1140 19.6040 -7.4720 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0570 20.4530 -7.9920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1200 20.9540 -7.5950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0710 18.5330 -8.7140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\nM CHG 2 11 -1 15 -1\nM END\n","name":"5CMS_0_M_γ-6WOJ_0_C_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5903,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.683631,"runtime":27.220393,"comRMSD":0.491373,"∆∆G":-8.376291,"N_constrained_atoms":16,"LE":-0.523518,"%Rank":4.677108,"∆G_bound":-7.69266,"N_hits":2,"N_unconstrained_atoms":0,"_id":4031},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4032,"sdf_info":"x0465_0_A_α-x0722_0_A_α\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 2.1560 13.0620 -5.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7800 12.5100 -5.0710 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6780 11.2540 -5.7070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6250 12.3590 -3.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7610 13.2840 -2.7500 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3220 11.1400 -3.0980 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5340 10.6430 -5.8140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5220 12.9180 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7370 9.5590 -6.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5880 11.1370 -5.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2640 9.0700 -7.3960 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9790 12.8870 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9820 8.9490 -6.7400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8480 10.5300 -5.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6420 14.2240 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0400 9.4380 -5.9750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2790 14.6380 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5460 15.1300 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6110 14.5780 0.8900 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2670 14.1630 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7020 15.4200 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3440 14.9740 1.8920 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4940 15.3130 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4870 15.8180 2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9720 14.6820 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0980 15.1430 -0.7130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8050 13.4410 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 4 6 1 0\n 3 7 1 0\n 5 8 1 0\n 7 9 2 0\n 7 10 1 0\n 9 11 1 0\n 8 12 1 0\n 9 13 1 0\n 10 14 2 0\n 12 15 1 0\n 13 16 2 0\n 14 16 1 0\n 15 17 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 1 0\n 18 21 1 0\n 19 22 1 0\n 18 23 1 0\n 22 23 2 0\n 23 24 1 0\n 21 25 1 0\n 25 26 2 0\n 25 27 1 0\nM END\n","name":"x0465_0_A_α-x0722_0_A_α","smiles":"Cc1nn(C)c(CCCN=C(O)[C@@H](C)Oc2ccccc2F)c1CC(N)=O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5462,"computed_set":"netFPt9","computed_inspirations":[27378,27403],"numerical_scores":{"∆G_unbound":0.922059,"runtime":37.773931,"comRMSD":0.341275,"∆∆G":-7.805841,"N_constrained_atoms":25,"LE":-0.289105,"%Rank":4.698563,"∆G_bound":-6.883783,"N_hits":2,"N_unconstrained_atoms":2,"_id":4032},"text_scores":{"smiles":"Cc1nn(C)c(CCCN=C(O)[C@@H](C)Oc2ccccc2F)c1CC(N)=O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4033,"sdf_info":"x0592_0_A_α-x1012_0_A_α\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -2.8740 14.9280 1.0080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4240 14.6840 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8920 14.3380 -1.3340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8560 14.8150 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4730 14.1210 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6910 15.2730 -1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7390 14.4900 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9870 15.2350 -1.0080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9840 14.7540 0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8800 14.5030 -2.7980 C 0 0 2 0 0 0 0 0 0 0 0 0\n -8.2210 14.5610 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7380 15.0850 -3.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0080 13.4860 -3.4570 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.9580 14.1000 2.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4730 12.4400 -2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0950 14.3090 -4.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8910 15.9490 -4.7310 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1380 15.0400 3.0820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2150 17.2880 -4.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5690 11.1910 -2.9330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7220 12.6510 -1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5760 15.6530 -4.7440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2020 18.1780 -4.7930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3550 17.7270 -4.9070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 4 7 2 0\n 6 8 2 0\n 7 9 1 0\n 8 9 1 0\n 10 5 1 1\n 9 11 1 0\n 10 12 1 0\n 10 13 1 0\n 11 14 1 0\n 13 15 1 1\n 13 16 1 0\n 12 17 1 0\n 14 18 1 0\n 17 19 1 0\n 15 20 1 0\n 15 21 2 0\n 16 22 1 0\n 17 22 1 0\n 19 23 1 0\n 19 24 2 0\nM END\n","name":"x0592_0_A_α-x1012_0_A_α","smiles":"NC(=O)N1CC[C@@H](C(=O)O)[C@H](CN=C(N)c2cnn(CCO)c2)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5589,"computed_set":"netFPt9","computed_inspirations":[27389,27453],"numerical_scores":{"∆G_unbound":1.049713,"runtime":45.543616,"comRMSD":0.447934,"∆∆G":-9.137632,"N_constrained_atoms":23,"LE":-0.380735,"%Rank":4.720017,"∆G_bound":-8.087918,"N_hits":2,"N_unconstrained_atoms":1,"_id":4033},"text_scores":{"smiles":"NC(=O)N1CCC(C(=O)O)C(CN=C(N)c2cnn(CCO)c2)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4034,"sdf_info":"x0797_0_B_α-x0918_1_B_α\n RDKit 3D\n\n 22 24 0 0 0 0 0 0 0 0999 V2000\n -8.0170 29.9690 -14.8390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8110 29.6050 -14.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5650 30.1410 -14.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8880 28.7530 -12.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6930 28.4830 -12.1890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4050 29.8500 -13.6980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2210 28.1290 -12.4430 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.4700 29.0240 -12.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3860 26.6380 -12.8010 C 0 0 1 0 0 0 0 0 0 0 0 0\n -8.3250 28.1360 -10.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2610 26.2740 -13.6990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0180 26.8230 -10.4590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4260 25.8980 -11.4740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5300 26.0760 -15.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1470 26.2660 -13.0760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8220 26.1180 -13.4340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9650 25.7410 -12.4170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4240 26.3810 -14.6970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6150 25.6420 -12.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1040 26.2820 -14.9290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7120 25.2720 -11.6860 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1770 25.9310 -13.9680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 7 4 1 1\n 5 8 1 0\n 6 8 2 0\n 7 9 1 0\n 7 10 1 0\n 9 11 1 6\n 10 12 1 0\n 9 13 1 0\n 12 13 1 0\n 11 14 1 0\n 11 15 2 3\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 17 19 1 0\n 18 20 2 0\n 19 21 1 0\n 19 22 2 0\n 20 22 1 0\nM END\n","name":"x0797_0_B_α-x0918_1_B_α","smiles":"Cc1ccccc1[C@@H]1COC[C@@H]1C(O)=Nc1cc(N)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5761,"computed_set":"netFPt9","computed_inspirations":[27415,27434],"numerical_scores":{"∆G_unbound":1.114284,"runtime":30.611085,"comRMSD":0.425479,"∆∆G":-3.306752,"N_constrained_atoms":22,"LE":-0.150307,"%Rank":4.741472,"∆G_bound":-2.192468,"N_hits":2,"N_unconstrained_atoms":0,"_id":4034},"text_scores":{"smiles":"Cc1ccccc1C1COCC1C(O)=Nc1cc(N)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4035,"sdf_info":"x0681_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 26 29 0 0 0 0 0 0 0 0999 V2000\n -4.2930 15.3370 -2.4590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1540 14.5920 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2200 14.4440 -3.1730 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1590 14.0150 -0.7420 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4150 13.1640 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1420 15.1370 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8670 13.7860 -3.3890 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.3570 13.3570 0.3960 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8410 14.7650 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7870 12.1540 -1.3520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7650 12.3140 -3.5010 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1110 14.0570 -2.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3840 15.1530 -1.7780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2840 14.3740 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3480 12.4380 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9780 11.7000 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0600 11.8330 -2.4720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6450 12.8860 -1.8400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9120 11.5720 -4.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2820 10.6680 -2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2080 11.8820 -5.9230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7780 10.4730 -4.7770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3830 11.1160 -7.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9530 9.7110 -5.9380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2580 10.0330 -7.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4930 9.0830 -8.5090 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 4 2 1 6\n 4 5 1 0\n 4 6 1 0\n 7 3 1 1\n 5 8 1 0\n 6 9 1 0\n 5 10 2 0\n 7 11 1 0\n 7 12 1 0\n 12 13 2 0\n 8 14 1 0\n 9 14 1 0\n 8 15 1 0\n 10 16 1 0\n 15 16 2 0\n 11 17 1 0\n 12 18 1 0\n 17 18 1 0\n 11 19 1 0\n 17 20 2 0\n 19 21 2 0\n 19 22 1 0\n 21 23 1 0\n 22 24 2 0\n 23 25 2 0\n 24 25 1 0\n 25 26 1 0\nM END\n","name":"x0681_0_A_α-x1015_0_A_α","smiles":"NC(=N[C@H]1C(=O)NC(=O)N1c1ccc(Cl)cc1)[C@H]1CCCn2ccnc21","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5762,"computed_set":"netFPt9","computed_inspirations":[27398,27454],"numerical_scores":{"∆G_unbound":0.844189,"runtime":37.611903,"comRMSD":0.545504,"∆∆G":-6.906372,"N_constrained_atoms":26,"LE":-0.26563,"%Rank":4.762926,"∆G_bound":-6.062183,"N_hits":2,"N_unconstrained_atoms":0,"_id":4035},"text_scores":{"smiles":"NC(=NC1C(=O)NC(=O)N1c1ccc(Cl)cc1)C1CCCn2ccnc21","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4036,"sdf_info":"EU0960_0_A_α-5cb5_C_0_C_β\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -2.2730 10.1460 -4.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1040 10.4250 -5.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7840 9.5490 -6.8900 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2350 11.4560 -5.7640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8720 8.9050 -7.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2650 12.5280 -4.7990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7290 11.2590 -6.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1580 10.2720 -7.6980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7710 11.8620 -6.9600 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7220 12.2070 -3.4030 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0590 13.8970 -5.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8580 9.6160 -8.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6830 10.7780 -3.1540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3480 13.1050 -2.3390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3640 12.6870 -3.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0080 15.0400 -4.3360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2840 10.3150 -9.8850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1480 8.2480 -8.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0300 16.4300 -4.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9760 9.6680 -10.9140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8430 7.6010 -9.7030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 16.7660 -5.4010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2570 8.3130 -10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6380 18.2180 -6.0190 P 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2570 18.8610 -6.4350 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6630 18.1770 -7.0760 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0440 19.1050 -4.7610 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1170 19.7670 -7.7170 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5380 20.3300 -8.1550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9970 20.7640 -7.6450 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1190 18.6890 -8.8690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 3 8 1 0\n 7 8 1 0\n 7 9 2 0\n 10 6 1 0\n 6 11 1 0\n 8 12 1 0\n 10 13 2 0\n 10 14 2 0\n 10 15 1 0\n 11 16 1 0\n 12 17 2 0\n 12 18 1 0\n 16 19 1 0\n 17 20 1 0\n 18 21 2 0\n 19 22 1 0\n 20 23 2 0\n 21 23 1 0\n 22 24 1 0\n 24 25 1 0\n 24 26 2 0\n 24 27 1 1\n 25 28 1 0\n 28 29 1 0\n 28 30 2 0\n 28 31 1 0\nM END\n","name":"EU0960_0_A_α-5cb5_C_0_C_β","smiles":"Cc1c(N(CCCO[P@@](=O)(O)OP(=O)(O)O)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5894,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.035295,"runtime":50.333198,"comRMSD":0.422245,"∆∆G":-15.500384,"N_constrained_atoms":28,"LE":-0.500012,"%Rank":4.784381,"∆G_bound":-14.465089,"N_hits":2,"N_unconstrained_atoms":3,"_id":4036},"text_scores":{"smiles":"Cc1c(N(CCCOP(=O)(O)OP(=O)(O)O)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4037,"sdf_info":"x0685_0_A_α-6WOJ_0_C_γ\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -6.1420 14.6210 2.6560 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5820 14.8100 2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2160 13.4730 3.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4890 14.7960 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1120 14.9500 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2740 14.8000 0.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5120 15.1100 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6600 14.9610 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2970 15.1140 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6540 15.2680 -2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9590 15.3280 -3.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9050 15.3210 -4.1610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7210 14.6480 -3.4710 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3610 15.5750 -3.2370 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1000 13.4990 -4.2330 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0580 12.7650 -4.9960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1870 15.5410 -4.4170 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8720 14.2180 -5.1540 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8610 16.7990 -5.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0410 13.4060 -5.2430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 4 5 2 0\n 4 6 1 0\n 5 7 1 0\n 6 8 2 0\n 7 9 2 0\n 8 9 1 0\n 9 10 1 0\n 10 11 3 0\n 11 12 1 0\n 13 12 1 6\n 13 14 1 0\n 13 15 1 0\n 15 16 1 6\n 14 17 1 0\n 15 18 1 0\n 17 18 1 0\n 17 19 1 6\n 18 20 1 1\nM END\n","name":"x0685_0_A_α-6WOJ_0_C_γ","smiles":"CCNc1ccc(C#CC[C@@H]2O[C@H](C)[C@@H](O)[C@@H]2O)cn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5552,"computed_set":"netFPt9","computed_inspirations":[30185],"numerical_scores":{"∆G_unbound":0.005716,"runtime":27.487636,"comRMSD":0.345755,"∆∆G":-7.201584,"N_constrained_atoms":19,"LE":-0.360079,"%Rank":4.805836,"∆G_bound":-7.195868,"N_hits":2,"N_unconstrained_atoms":1,"_id":4037},"text_scores":{"smiles":"CCNc1ccc(C#CCC2OC(C)C(O)C2O)cn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4038,"sdf_info":"5dus_0_A_β-4IQY_0_A_γ\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.7660 20.4110 -8.0080 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3210 19.8520 -7.6540 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4580 19.2080 -6.2210 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7450 20.8720 -7.7540 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1450 18.6470 -8.6880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3840 18.0070 -5.7860 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3090 16.9010 -5.3130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4980 17.6110 -6.7010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9100 18.6700 -4.4290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6960 15.8030 -4.5160 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2040 15.8600 -3.1740 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2090 14.4140 -4.9350 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1990 14.1570 -4.7590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4970 14.5620 -2.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9180 13.6910 -3.8180 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5020 12.3460 -3.7280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 1\n 10 7 1 6\n 10 11 1 0\n 10 12 1 0\n 12 13 1 1\n 11 14 1 0\n 12 15 1 0\n 14 15 1 0\n 15 16 1 1\nM END\n","name":"5dus_0_A_β-4IQY_0_A_γ","smiles":"O=P(O)(O)O[P@](=O)(O)O[C@@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5898,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.157846,"runtime":25.17826,"comRMSD":0.549413,"∆∆G":-10.101507,"N_constrained_atoms":16,"LE":-0.631344,"%Rank":4.82729,"∆G_bound":-8.943661,"N_hits":2,"N_unconstrained_atoms":0,"_id":4038},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4039,"sdf_info":"5cb3_0_A_γ-6WOJ_0_A_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.7270 12.9020 -4.1060 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5080 13.5190 -3.8500 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5860 14.5460 -2.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0200 14.3180 -5.0310 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3590 14.1210 -5.0740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0120 15.6920 -3.2590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4230 15.6680 -4.5670 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0100 16.9060 -5.3500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3170 17.9990 -5.6990 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4950 19.2310 -6.0750 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8290 19.0200 -4.4600 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2150 18.0430 -7.0320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0530 19.6600 -7.5090 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2670 20.3160 -7.9390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8080 21.1470 -7.7220 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0810 18.5690 -8.7370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\nM CHG 2 11 -1 15 -1\nM END\n","name":"5cb3_0_A_γ-6WOJ_0_A_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5903,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.683631,"runtime":29.56401,"comRMSD":0.496554,"∆∆G":-8.407507,"N_constrained_atoms":16,"LE":-0.525469,"%Rank":4.848745,"∆G_bound":-7.723876,"N_hits":2,"N_unconstrained_atoms":0,"_id":4039},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4040,"sdf_info":"x0574_0_A_α-x0685_0_A_α\n RDKit 3D\n\n 15 16 0 0 0 0 0 0 0 0999 V2000\n 0.1360 14.0740 2.0930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9520 14.3100 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0800 14.3320 1.9800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9900 14.5910 -0.3010 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0940 14.5530 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7210 14.7260 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4350 14.6040 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7170 14.9590 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3560 15.1380 -2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4230 14.8200 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0620 15.0020 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7600 14.8670 0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0630 15.2690 -3.6570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1650 14.7260 2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6780 13.3300 2.5260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 5 6 2 0\n 5 7 1 0\n 6 8 1 0\n 8 9 1 0\n 7 10 2 0\n 8 11 2 0\n 10 11 1 0\n 10 12 1 0\n 9 13 3 0\n 12 14 1 0\n 14 15 1 0\nM END\n","name":"x0574_0_A_α-x0685_0_A_α","smiles":"CCOc1cc(C#N)c2sc(N)nc2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5763,"computed_set":"netFPt9","computed_inspirations":[27386,30185],"numerical_scores":{"∆G_unbound":0.10932,"runtime":27.348501,"comRMSD":0.501075,"∆∆G":-8.723314,"N_constrained_atoms":15,"LE":-0.581554,"%Rank":4.8702,"∆G_bound":-8.613995,"N_hits":2,"N_unconstrained_atoms":0,"_id":4040},"text_scores":{"smiles":"CCOc1cc(C#N)c2sc(N)nc2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4041,"sdf_info":"5l9k_A_0_A_γ-6WOJ_0_C_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -2.7250 13.0540 -4.0910 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4500 13.5320 -3.8040 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4440 14.5900 -2.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8200 14.2420 -4.9800 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5190 13.8520 -4.9870 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6180 15.5930 -3.2280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0230 15.6430 -4.5450 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3590 16.7940 -5.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4880 18.0560 -5.7320 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5180 19.2010 -6.0500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9450 19.1070 -4.5020 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2740 18.1980 -7.1200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1230 19.5980 -7.4590 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0770 20.4330 -7.9300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1040 20.9610 -7.6050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0470 18.5360 -8.7100 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\nM CHG 2 11 -1 15 -1\nM END\n","name":"5l9k_A_0_A_γ-6WOJ_0_C_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5903,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.683631,"runtime":26.205353,"comRMSD":0.485101,"∆∆G":-8.027206,"N_constrained_atoms":16,"LE":-0.5017,"%Rank":4.891654,"∆G_bound":-7.343575,"N_hits":2,"N_unconstrained_atoms":0,"_id":4041},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4042,"sdf_info":"x0905_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n -7.1740 15.0220 -0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8300 15.1550 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3450 15.1130 0.7100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0950 15.3160 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0020 15.2490 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7190 15.4520 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8960 15.6230 -2.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1560 15.4190 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5490 14.9360 -2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0880 14.4530 -4.0990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1870 13.6120 -4.0140 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0560 12.1750 -3.9560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7070 13.8350 -2.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9010 14.9120 -2.0540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3440 11.6430 -2.7190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9300 12.6380 -2.0080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4680 11.3960 -5.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2250 10.4950 -2.2930 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0820 11.5970 -6.3390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4390 10.3970 -4.9140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3270 10.8220 -7.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8510 9.6190 -6.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2930 9.8350 -7.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7980 8.8790 -8.5880 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 2 0\n 6 7 1 0\n 5 8 2 0\n 6 8 1 0\n 7 9 1 0\n 9 10 1 0\n 11 10 1 1\n 11 12 1 0\n 11 13 1 0\n 13 14 2 0\n 12 15 1 0\n 13 16 1 0\n 15 16 1 0\n 12 17 1 0\n 15 18 2 0\n 17 19 2 0\n 17 20 1 0\n 19 21 1 0\n 20 22 2 0\n 21 23 2 0\n 22 23 1 0\n 23 24 1 0\nM END\n","name":"x0905_0_A_α-x1015_0_A_α","smiles":"O=C1NC(=O)N(c2ccc(Cl)cc2)[C@H]1CCCc1ccnc(O)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5438,"computed_set":"netFPt9","computed_inspirations":[27429,27454],"numerical_scores":{"∆G_unbound":-0.020597,"runtime":35.96155,"comRMSD":0.248245,"∆∆G":-5.865707,"N_constrained_atoms":22,"LE":-0.244404,"%Rank":4.913109,"∆G_bound":-5.886304,"N_hits":2,"N_unconstrained_atoms":2,"_id":4042},"text_scores":{"smiles":"O=C1NC(=O)N(c2ccc(Cl)cc2)C1CCCc1ccnc(O)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4043,"sdf_info":"x0814_0_B_α-x0142_0_A_β\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n 15.3430 12.2270 13.9510 C 0 0 2 0 0 0 0 0 0 0 0 0\n 15.1850 12.3530 15.4750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2900 12.9930 13.0680 C 0 0 2 0 0 0 0 0 0 0 0 0\n 15.2640 10.7530 13.5660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1470 12.0410 12.7740 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7920 13.5140 11.7160 C 0 0 1 0 0 0 0 0 0 0 0 0\n 14.5680 9.8000 14.3190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9040 10.3400 12.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8130 14.6380 11.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6360 12.4790 13.2020 S 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2630 10.9900 11.7550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1830 12.2900 10.8860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5100 8.4690 13.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8400 9.0130 11.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6320 13.9120 13.0120 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17.0150 14.5020 11.2150 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6390 11.5900 12.6110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5960 15.6660 12.4590 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7340 12.1120 14.9450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8900 11.5590 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1420 8.0650 12.7140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0730 6.7340 12.2870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 1\n 1 3 1 0\n 1 4 1 0\n 3 5 1 6\n 3 6 1 0\n 4 7 2 0\n 4 8 1 0\n 6 9 1 1\n 5 10 1 0\n 5 11 1 0\n 6 12 1 0\n 7 13 1 0\n 8 14 2 0\n 10 15 2 0\n 9 16 1 0\n 10 17 2 0\n 9 18 2 0\n 10 19 1 0\n 11 20 1 0\n 12 20 1 0\n 13 21 2 0\n 14 21 1 0\n 21 22 1 0\nM END\n","name":"x0814_0_B_α-x0142_0_A_β","smiles":"C[C@@H](c1ccc(N)cc1)[C@H]1[C@@H](C(N)=O)CCCN1S(C)(=O)=O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5764,"computed_set":"netFPt9","computed_inspirations":[27357,27417],"numerical_scores":{"∆G_unbound":1.087326,"runtime":45.8852,"comRMSD":0.442621,"∆∆G":-3.900665,"N_constrained_atoms":22,"LE":-0.177303,"%Rank":4.934563,"∆G_bound":-2.813338,"N_hits":2,"N_unconstrained_atoms":0,"_id":4043},"text_scores":{"smiles":"CC(c1ccc(N)cc1)C1C(C(N)=O)CCCN1S(C)(=O)=O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4044,"sdf_info":"x0962_1_A_α-x0371_0_A_α\n RDKit 3D\n\n 15 16 0 0 0 0 0 0 0 0999 V2000\n -3.4220 15.1890 -1.3780 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3710 15.0500 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5710 14.8590 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7090 14.8300 1.3680 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8360 14.6650 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0540 14.6220 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7320 14.5200 0.5380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5060 14.5500 2.9460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4360 15.3690 3.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2140 15.9870 2.8340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4980 15.4960 5.0210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0200 14.4440 5.7580 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9440 16.4730 5.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1550 14.7440 7.0650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7220 15.9840 7.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 1 0\n 3 5 2 0\n 4 6 1 0\n 5 7 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 1 0\n 11 13 2 0\n 12 14 1 0\n 13 15 1 0\n 14 15 2 0\nM END\n","name":"x0962_1_A_α-x0371_0_A_α","smiles":"N#Cc1cnc(NC(=O)c2ccco2)[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5765,"computed_set":"netFPt9","computed_inspirations":[27371,27447],"numerical_scores":{"∆G_unbound":0.733183,"runtime":32.44478,"comRMSD":0.350538,"∆∆G":-4.178288,"N_constrained_atoms":15,"LE":-0.278553,"%Rank":4.956018,"∆G_bound":-3.445105,"N_hits":2,"N_unconstrained_atoms":0,"_id":4044},"text_scores":{"smiles":"N#Cc1cnc(NC(=O)c2ccco2)[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4045,"sdf_info":"x0128_0_A_α-x1012_0_A_α\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n -6.5950 14.8370 2.5380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8130 15.2160 3.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8400 15.4130 2.4540 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1860 14.8090 1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6870 15.3530 4.4610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0500 14.5450 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8290 15.0650 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5870 14.5260 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3610 15.0470 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4930 16.0980 5.3530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2500 14.7690 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1520 17.2410 4.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6860 15.7690 6.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8180 14.7130 -2.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9500 18.0330 5.6470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5020 16.5660 7.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4840 15.3990 -3.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1060 17.6780 6.9340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2090 15.7730 -4.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5120 17.0550 -4.6310 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2450 17.0510 -4.7720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4610 18.1580 -4.8260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5410 15.8620 -4.8720 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2490 14.5850 -5.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8840 15.7240 -4.5070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1510 13.7180 -3.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0820 14.7090 -3.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3020 13.3970 -3.5540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3770 12.4480 -2.3710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1330 11.1670 -2.7170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6110 12.7630 -1.2170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 6 8 1 0\n 7 9 2 0\n 5 10 1 0\n 8 11 2 0\n 9 11 1 0\n 10 12 2 0\n 10 13 1 0\n 11 14 1 0\n 12 15 1 0\n 13 16 2 0\n 14 17 1 0\n 15 18 2 0\n 16 18 1 0\n 17 19 1 0\n 19 20 1 0\n 20 21 2 3\n 21 22 1 0\n 21 23 1 0\n 23 24 1 0\n 23 25 1 0\n 24 26 1 0\n 25 27 1 0\n 26 28 1 0\n 27 28 1 0\n 28 29 1 0\n 29 30 1 0\n 29 31 2 0\nM END\n","name":"x0128_0_A_α-x1012_0_A_α","smiles":"NC(=NCCCc1ccc(NC(=O)Nc2cccnc2)cc1)N1CCC(C(=O)O)CC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5394,"computed_set":"netFPt9","computed_inspirations":[27355,27453],"numerical_scores":{"∆G_unbound":1.137725,"runtime":66.770331,"comRMSD":0.314822,"∆∆G":-8.599665,"N_constrained_atoms":28,"LE":-0.277409,"%Rank":4.977473,"∆G_bound":-7.46194,"N_hits":2,"N_unconstrained_atoms":3,"_id":4045},"text_scores":{"smiles":"NC(=NCCCc1ccc(NC(=O)Nc2cccnc2)cc1)N1CCC(C(=O)O)CC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4046,"sdf_info":"x0104_0_A_α-x0438_0_A_α\n RDKit 3D\n\n 20 22 0 0 0 0 0 0 0 0999 V2000\n -7.9980 14.8630 3.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3190 15.7080 4.6210 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3340 15.4180 5.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1340 14.9680 2.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3720 14.5460 2.9490 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7530 14.1100 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3060 16.3340 2.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2860 15.1680 6.8350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.9530 15.3270 4.9090 S 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3670 14.3760 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5750 14.9050 7.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.5710 14.9600 6.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0930 14.7510 -0.5750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2690 14.2930 1.4220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2460 14.6230 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7430 14.9140 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9430 15.2790 -1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8660 14.6930 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5700 15.3410 -1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0360 15.0530 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 4 5 1 0\n 4 6 1 0\n 4 7 1 0\n 3 8 2 0\n 3 9 1 0\n 6 10 1 0\n 8 11 1 0\n 9 12 1 0\n 11 12 2 0\n 10 13 1 0\n 10 14 2 0\n 14 15 1 0\n 13 16 1 0\n 15 16 2 0\n 16 17 1 0\n 15 18 1 0\n 17 19 2 0\n 18 20 2 0\n 19 20 1 0\nM END\n","name":"x0104_0_A_α-x0438_0_A_α","smiles":"OC(O)(CNc1cccs1)Cc1nc2ccccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5766,"computed_set":"netFPt9","computed_inspirations":[27354,27377],"numerical_scores":{"∆G_unbound":0.673594,"runtime":45.624678,"comRMSD":0.396116,"∆∆G":-3.049949,"N_constrained_atoms":20,"LE":-0.152497,"%Rank":4.998927,"∆G_bound":-2.376355,"N_hits":2,"N_unconstrained_atoms":0,"_id":4046},"text_scores":{"smiles":"OC(O)(CNc1cccs1)Cc1nc2ccccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4047,"sdf_info":"x1012_0_A_α-x0626_0_A_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n -0.3830 18.1910 -4.4330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2660 17.1840 -4.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4530 17.4500 -4.6820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7450 15.9140 -4.7010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6940 14.8000 -4.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6940 15.6080 -4.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3300 13.7720 -3.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1040 14.5150 -3.7330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1260 13.3250 -3.7690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4180 12.2350 -2.7460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3670 10.9800 -3.2150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6830 12.4300 -1.5180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7220 13.7780 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0350 13.6590 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3380 14.9320 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7140 15.1240 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6800 14.8850 1.4990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1340 15.5020 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8390 15.0780 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8370 15.5530 -0.7170 S 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0670 14.9450 1.4600 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2100 14.6760 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2000 14.7520 -0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4560 14.3010 1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7240 14.7000 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 5 7 1 0\n 6 8 1 0\n 7 9 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 12 2 3\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 2 0\n 17 19 2 0\n 18 20 1 0\n 19 20 1 0\n 19 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\nM END\n","name":"x1012_0_A_α-x0626_0_A_α","smiles":"CCC(=O)Nc1nc(CCCN=C(O)C2CCN(C(N)=O)CC2)cs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5400,"computed_set":"netFPt9","computed_inspirations":[27392,27453],"numerical_scores":{"∆G_unbound":1.171453,"runtime":36.59252,"comRMSD":0.380634,"∆∆G":-11.290493,"N_constrained_atoms":23,"LE":-0.45162,"%Rank":5.020382,"∆G_bound":-10.119041,"N_hits":2,"N_unconstrained_atoms":2,"_id":4047},"text_scores":{"smiles":"CCC(=O)Nc1nc(CCCN=C(O)C2CCN(C(N)=O)CC2)cs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4048,"sdf_info":"x0290_0_A_α-x1012_0_A_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n -7.8270 13.7970 0.9850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6100 14.9860 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6190 14.1070 1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4220 14.5850 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4760 14.7290 -0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2270 14.8610 1.5550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9560 14.6510 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8220 14.7520 1.7630 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9330 14.3210 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6440 14.5190 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7340 14.0790 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7850 13.7120 -2.3820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5450 14.1830 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 14.5530 -3.2060 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3540 14.8480 -4.6140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6140 14.1110 -3.2110 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8410 12.6410 -2.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3000 14.5260 -4.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6290 16.0220 -5.0800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2570 17.2200 -4.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1100 11.7640 -3.6220 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6150 12.2680 -2.0570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8330 15.9030 -4.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4540 18.2860 -4.6700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4660 17.3800 -4.7730 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 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 2 0\n 7 9 1 0\n 8 10 1 0\n 9 11 2 0\n 11 12 1 0\n 10 13 2 0\n 11 13 1 0\n 14 12 1 6\n 14 15 1 0\n 14 16 1 0\n 16 17 1 6\n 16 18 1 0\n 15 19 1 0\n 19 20 1 0\n 17 21 1 0\n 17 22 2 0\n 18 23 1 0\n 19 23 1 0\n 20 24 1 0\n 20 25 2 0\nM END\n","name":"x0290_0_A_α-x1012_0_A_α","smiles":"CNCC(=O)Nc1cc(C[C@@H]2CN(C(N)=O)CC[C@@H]2C(=O)O)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5767,"computed_set":"netFPt9","computed_inspirations":[27367,27453],"numerical_scores":{"∆G_unbound":1.962272,"runtime":51.47353,"comRMSD":0.606209,"∆∆G":-10.104862,"N_constrained_atoms":25,"LE":-0.404194,"%Rank":5.041837,"∆G_bound":-8.14259,"N_hits":2,"N_unconstrained_atoms":0,"_id":4048},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CC2CN(C(N)=O)CCC2C(=O)O)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4049,"sdf_info":"x0371_0_A_β-x0471_0_A_α\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -8.4880 14.2210 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3130 14.2670 3.0030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0170 15.1910 3.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2110 14.4930 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9680 14.4550 1.4430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0930 14.7950 -0.4400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4910 16.1970 3.2290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1890 14.8680 5.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0240 14.7370 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7500 14.9470 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6740 13.4360 5.4400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9030 15.1370 5.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6380 14.8180 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0690 15.2630 -1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9790 15.1230 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6760 15.3460 -1.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 4 5 1 0\n 4 6 2 0\n 3 7 2 0\n 3 8 1 0\n 5 9 1 0\n 6 10 1 0\n 9 10 2 0\n 8 11 1 0\n 8 12 1 0\n 9 13 1 0\n 10 14 1 0\n 13 15 2 0\n 14 16 2 0\n 15 16 1 0\nM END\n","name":"x0371_0_A_β-x0471_0_A_α","smiles":"CC(C)C(=O)NCc1nc2ccccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":3953,"computed_set":"netFPt9","computed_inspirations":[27371,27380],"numerical_scores":{"∆G_unbound":0.811968,"runtime":31.632759,"comRMSD":0.39434,"∆∆G":-5.020263,"N_constrained_atoms":16,"LE":-0.313766,"%Rank":5.063291,"∆G_bound":-4.208295,"N_hits":2,"N_unconstrained_atoms":0,"_id":4049},"text_scores":{"smiles":"CC(C)C(=O)NCc1nc2ccccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4050,"sdf_info":"x0128_0_A_α-x1018_0_A_α\n RDKit 3D\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n -6.6460 14.6060 2.4990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7330 15.1890 3.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7850 15.4870 2.5130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1060 14.7400 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6150 15.4670 4.4240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9950 14.7880 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7210 14.8190 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5300 14.9140 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2900 14.9340 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4570 16.2010 5.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1510 14.9830 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1840 17.3300 4.9130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5840 15.7750 6.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0610 15.0210 -0.8980 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9920 18.0270 5.7430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4080 16.4770 7.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1450 15.1160 -2.2330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4300 15.0950 -2.5520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0860 17.5890 7.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 6 8 1 0\n 7 9 2 0\n 5 10 1 0\n 8 11 2 0\n 9 11 1 0\n 10 12 2 0\n 10 13 1 0\n 9 14 1 0\n 12 15 1 0\n 13 16 2 0\n 14 17 1 0\n 11 18 1 0\n 17 18 2 0\n 15 19 2 0\n 16 19 1 0\nM END\n","name":"x0128_0_A_α-x1018_0_A_α","smiles":"O=C(Nc1cccnc1)Nc1ccc2nn[nH]c2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5768,"computed_set":"netFPt9","computed_inspirations":[27355,27455],"numerical_scores":{"∆G_unbound":0.528874,"runtime":28.61975,"comRMSD":0.459833,"∆∆G":-5.982989,"N_constrained_atoms":19,"LE":-0.314894,"%Rank":5.084746,"∆G_bound":-5.454115,"N_hits":2,"N_unconstrained_atoms":0,"_id":4050},"text_scores":{"smiles":"O=C(Nc1cccnc1)Nc1ccc2nn[nH]c2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4051,"sdf_info":"x0591_0_A_α-x0910_0_A_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -5.9510 14.5800 0.8290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8290 14.4810 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4620 14.7980 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6400 15.0200 -0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4850 14.7400 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1420 14.5300 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8860 14.8860 -2.8770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1660 14.4630 -2.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9350 14.8190 -3.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8390 14.2560 -1.9220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5860 14.6130 -3.6030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4880 14.5580 -5.0050 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2370 14.5640 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2390 15.6050 -4.6020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8990 13.2440 -5.0850 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1410 15.1810 -6.1400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9500 14.6330 0.4030 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0080 14.8380 -0.5200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1620 14.9570 1.4280 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0120 15.0760 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 2 0\n 5 7 1 0\n 6 8 1 0\n 7 9 2 0\n 8 10 1 0\n 8 11 2 0\n 9 11 1 0\n 11 12 1 0\n 10 13 1 0\n 12 14 1 0\n 12 15 2 0\n 12 16 2 0\n 13 17 1 0\n 13 18 2 0\n 17 19 1 0\n 18 20 1 0\n 19 20 2 0\nM END\n","name":"x0591_0_A_α-x0910_0_A_α","smiles":"CNC(=O)c1ccc(S(N)(=O)=O)c(Nc2ncn[nH]2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5769,"computed_set":"netFPt9","computed_inspirations":[27388,27431],"numerical_scores":{"∆G_unbound":0.979176,"runtime":28.609138,"comRMSD":0.416496,"∆∆G":-3.783063,"N_constrained_atoms":20,"LE":-0.189153,"%Rank":5.1062,"∆G_bound":-2.803887,"N_hits":2,"N_unconstrained_atoms":0,"_id":4051},"text_scores":{"smiles":"CNC(=O)c1ccc(S(N)(=O)=O)c(Nc2ncn[nH]2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4052,"sdf_info":"x0722_0_A_α-x0852_0_B_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n -4.8530 15.1900 2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6600 14.9510 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5160 14.6310 1.9570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5320 15.0100 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5920 15.3470 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2030 14.6880 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6480 14.4800 0.9610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2820 14.1320 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4380 14.5700 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9670 14.7400 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0800 15.3280 -1.0460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0400 13.4880 -0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3920 14.7630 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3750 15.9220 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4190 15.6280 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4150 16.6380 1.3950 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7900 16.3620 2.5850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8610 15.3180 2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9920 17.0080 3.8070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1430 14.9230 3.6460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2720 16.6120 4.9480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5060 17.2860 6.1880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3480 15.5680 4.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7290 17.7880 7.2130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6030 15.1120 5.9060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 2 0\n 3 7 1 0\n 6 7 1 0\n 7 8 1 0\n 6 9 1 0\n 5 10 1 0\n 10 11 2 3\n 10 12 1 0\n 11 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 2 0\n 17 19 1 0\n 18 20 1 0\n 19 21 2 0\n 21 22 1 0\n 20 23 2 0\n 21 23 1 0\n 22 24 3 0\n 23 25 1 0\nM END\n","name":"x0722_0_A_α-x0852_0_B_α","smiles":"Cc1nn(C)c(C)c1CC(N)=NCCCOc1ccc(O)c(C#N)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5355,"computed_set":"netFPt9","computed_inspirations":[27403,27422],"numerical_scores":{"∆G_unbound":0.175148,"runtime":40.815074,"comRMSD":0.23919,"∆∆G":-11.083246,"N_constrained_atoms":22,"LE":-0.44333,"%Rank":5.127655,"∆G_bound":-10.908098,"N_hits":2,"N_unconstrained_atoms":3,"_id":4052},"text_scores":{"smiles":"Cc1nn(C)c(C)c1CC(N)=NCCCOc1ccc(O)c(C#N)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4053,"sdf_info":"x0104_0_A_α-x0711_0_A_α\n RDKit 3D\n\n 23 24 0 0 0 0 0 0 0 0999 V2000\n -7.8170 14.8430 3.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2340 15.6470 4.6640 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3010 15.4220 5.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5560 14.4940 2.6850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8100 13.5820 1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6120 14.2550 1.4840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3850 15.3790 6.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.8330 15.1290 4.7390 S 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4900 14.6450 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7100 15.1050 7.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.5950 14.9500 6.2580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4740 14.9240 -0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1400 14.7190 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1100 15.0770 -1.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9440 14.4570 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8940 15.1760 -2.4810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7210 14.5570 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7020 14.9190 -1.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4790 15.0550 -2.5410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5280 13.8010 -3.1200 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6920 12.7590 -3.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3920 14.3510 -4.0900 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0460 13.0950 -1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 2 3\n 4 5 1 0\n 5 6 1 0\n 3 7 2 0\n 3 8 1 0\n 6 9 1 0\n 7 10 1 0\n 8 11 1 0\n 10 11 2 0\n 9 12 2 0\n 9 13 1 0\n 13 14 2 0\n 13 15 1 0\n 14 16 1 0\n 15 17 2 0\n 16 18 2 0\n 17 18 1 0\n 18 19 1 0\n 20 19 1 0\n 20 21 1 0\n 20 22 2 0\n 20 23 2 0\nM END\n","name":"x0104_0_A_α-x0711_0_A_α","smiles":"CS(=O)(=O)Nc1ccc(C(=O)NCN=CNc2cccs2)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5598,"computed_set":"netFPt9","computed_inspirations":[27354,27402],"numerical_scores":{"∆G_unbound":0.336613,"runtime":43.336593,"comRMSD":0.358777,"∆∆G":-5.239993,"N_constrained_atoms":22,"LE":-0.227826,"%Rank":5.14911,"∆G_bound":-4.90338,"N_hits":2,"N_unconstrained_atoms":1,"_id":4053},"text_scores":{"smiles":"CS(=O)(=O)Nc1ccc(C(=O)NCN=CNc2cccs2)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4054,"sdf_info":"1hjz_A_0_A_α-5CB5_0_P_γ\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n 0.9230 21.0320 -7.6550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0110 19.9070 -7.7470 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2630 18.8010 -8.6560 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2150 19.3210 -6.2250 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6350 20.5080 -8.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9900 21.7590 -7.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5890 17.9620 -5.9690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5970 17.1240 -5.4380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3660 22.2230 -7.5910 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5570 22.6200 -8.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7440 23.3680 -6.7350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2940 15.9090 -4.5200 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.9740 23.1060 -9.3100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1700 23.8380 -7.0420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9690 16.0500 -3.8750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2250 14.4830 -5.0780 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4730 13.8770 -5.3640 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3900 24.1480 -8.4290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2190 14.8100 -3.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4200 13.7410 -3.9140 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2070 12.6600 -4.3640 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 2 0\n 2 4 1 0\n 2 5 1 0\n 5 6 1 0\n 4 7 1 0\n 7 8 1 0\n 6 9 1 0\n 9 10 1 0\n 9 11 1 0\n 12 8 1 6\n 10 13 1 0\n 11 14 1 0\n 12 15 1 0\n 12 16 1 0\n 16 17 1 1\n 13 18 1 0\n 14 18 1 0\n 15 19 1 0\n 16 20 1 0\n 19 20 1 0\n 20 21 1 6\nM END\n","name":"1hjz_A_0_A_α-5CB5_0_P_γ","smiles":"O=S(=O)(CCN1CCOCC1)OCC[C@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5904,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.647682,"runtime":43.416438,"comRMSD":0.465733,"∆∆G":-11.249102,"N_constrained_atoms":20,"LE":-0.535672,"%Rank":5.170564,"∆G_bound":-10.601419,"N_hits":2,"N_unconstrained_atoms":1,"_id":4054},"text_scores":{"smiles":"O=S(=O)(CCN1CCOCC1)OCCC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4055,"sdf_info":"5CB5_0_E_γ-x0722_0_A_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -0.6000 12.2870 -4.0160 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0040 13.6530 -4.1190 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8570 14.3900 -2.7670 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0710 14.3860 -5.0510 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2670 13.9500 -4.8220 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2550 14.4350 -2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3490 15.7090 -3.1320 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3210 15.8150 -4.5750 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7090 16.8490 -5.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4590 14.7260 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6290 15.2340 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6050 14.5720 0.4540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2440 14.0920 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8870 15.5990 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1700 14.9410 1.6080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3900 15.3440 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3020 15.8400 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0680 14.7000 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2320 15.0380 -0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7900 13.4710 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 6\n 3 7 1 0\n 4 8 1 0\n 7 8 1 0\n 8 9 1 1\n 6 10 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 11 14 1 0\n 12 15 1 0\n 11 16 1 0\n 15 16 2 0\n 16 17 1 0\n 14 18 1 0\n 18 19 2 0\n 18 20 1 0\nM END\n","name":"5CB5_0_E_γ-x0722_0_A_α","smiles":"Cc1nn(C)c(C[C@@H]2O[C@@H](C)[C@@H](O)[C@H]2O)c1CC(N)=O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5770,"computed_set":"netFPt9","computed_inspirations":[27403],"numerical_scores":{"∆G_unbound":0.743302,"runtime":32.003257,"comRMSD":0.511138,"∆∆G":-7.511901,"N_constrained_atoms":20,"LE":-0.375595,"%Rank":5.192019,"∆G_bound":-6.768599,"N_hits":2,"N_unconstrained_atoms":0,"_id":4055},"text_scores":{"smiles":"Cc1nn(C)c(CC2OC(C)C(O)C2O)c1CC(N)=O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4056,"sdf_info":"x0864_0_A_α-x1012_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n 1.5200 11.6300 -7.1420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5030 11.1690 -6.6600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0330 11.6420 -5.4890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1860 10.0440 -7.3150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8350 12.5440 -4.7320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2280 11.1600 -4.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3180 9.5710 -6.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6820 12.5330 -3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2270 8.1450 -7.5720 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8730 10.1560 -5.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0300 11.3460 -2.7500 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9280 12.5680 -2.5220 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0210 13.8810 -2.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4680 14.0350 -3.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8470 15.1150 -3.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6090 14.7180 -4.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6750 15.6300 -4.6170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7310 15.8740 -4.9360 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2880 17.1350 -4.7930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4170 18.1690 -4.7370 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4830 17.3640 -4.7070 O 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 3 6 1 0\n 4 7 2 0\n 5 8 1 0\n 7 9 1 0\n 6 10 2 0\n 7 10 1 0\n 8 11 1 0\n 8 12 1 0\n 8 13 1 0\n 13 14 1 0\n 13 15 1 0\n 14 16 1 0\n 15 17 1 0\n 16 18 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 2 0\nM END\n","name":"x0864_0_A_α-x1012_0_A_α","smiles":"NC(=O)N1CCC(C(O)(O)Cn2ccc(Br)cc2=O)CC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5771,"computed_set":"netFPt9","computed_inspirations":[27424,27453],"numerical_scores":{"∆G_unbound":1.657983,"runtime":38.554497,"comRMSD":0.509249,"∆∆G":-7.028937,"N_constrained_atoms":21,"LE":-0.334711,"%Rank":5.213474,"∆G_bound":-5.370954,"N_hits":2,"N_unconstrained_atoms":0,"_id":4056},"text_scores":{"smiles":"NC(=O)N1CCC(C(O)(O)Cn2ccc(Br)cc2=O)CC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4057,"sdf_info":"5cb5_D_0_D_γ-6woj_B_0_B_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -0.4060 12.5330 -4.0410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2610 13.7710 -3.9940 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1670 14.6850 -2.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0170 14.5940 -5.2300 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2170 14.6010 -5.9200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1200 16.0030 -3.3380 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4020 15.9680 -4.6740 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0730 17.1980 -5.4220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2840 18.3280 -5.7250 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7670 19.6310 -6.4250 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8920 18.6790 -4.4320 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3560 17.6550 -6.7160 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0710 20.0350 -7.7550 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2810 20.7290 -8.5140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1410 20.8970 -7.6410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0580 18.7200 -8.6670 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 6\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 2 0\n 9 12 1 6\n 10 13 1 0\n 13 14 1 0\n 13 15 2 0\n 13 16 1 0\nM END\n","name":"5cb5_D_0_D_γ-6woj_B_0_B_β","smiles":"O=P(O)(O)O[P@@](=O)(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5890,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.057928,"runtime":34.568843,"comRMSD":0.565529,"∆∆G":-10.383091,"N_constrained_atoms":16,"LE":-0.648943,"%Rank":5.234928,"∆G_bound":-9.325163,"N_hits":2,"N_unconstrained_atoms":0,"_id":4057},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4058,"sdf_info":"6woj_C_0_C_α-6WOJ_0_C_β\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.7790 21.5460 -7.2010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5300 20.4500 -7.7760 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4120 19.6560 -6.4560 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9710 21.9450 -8.0580 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0160 20.9020 -7.6530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8390 18.9250 -8.4740 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1050 21.2360 -7.7040 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3950 23.4090 -7.8380 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2540 23.8330 -8.8470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1500 18.2050 -6.1230 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9090 21.9780 -6.8560 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2330 23.2610 -6.5720 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.1950 21.3790 -5.6370 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1790 24.3130 -6.5120 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2900 16.9940 -5.3360 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5930 18.7240 -4.7500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5870 17.8260 -6.7260 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 1 0\n 2 6 1 0\n 4 7 1 0\n 4 8 1 0\n 8 9 1 6\n 3 10 1 0\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 11 13 1 1\n 12 14 1 6\n 10 15 1 0\n 10 16 1 0\n 10 17 1 0\nM CHG 2 5 -1 16 -1\nM END\n","name":"6woj_C_0_C_α-6WOJ_0_C_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5900,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.818629,"runtime":32.302251,"comRMSD":0.606086,"∆∆G":-11.64206,"N_constrained_atoms":17,"LE":-0.684827,"%Rank":5.256383,"∆G_bound":-9.823432,"N_hits":2,"N_unconstrained_atoms":0,"_id":4058},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4059,"sdf_info":"x0465_0_A_α-x0849_0_A_α\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n 1.8720 13.3130 -5.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6040 12.6090 -4.7860 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6090 11.3680 -5.4610 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7030 12.5340 -3.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8470 13.6070 -2.5830 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6280 11.2660 -2.7910 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5440 10.6880 -5.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9570 13.5720 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7010 9.6410 -6.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6540 11.1070 -4.9760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3190 9.1900 -7.3640 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9350 9.0190 -6.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8970 10.4870 -5.1430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2180 14.0350 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0340 9.4410 -6.0540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2580 14.0970 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3540 14.4120 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4720 14.8130 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3090 14.4890 1.7400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3960 14.8310 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6700 15.1950 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8540 15.1910 -2.7840 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4150 15.1880 1.8250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7450 15.5740 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5520 15.5440 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 4 6 1 0\n 3 7 1 0\n 5 8 1 0\n 7 9 2 0\n 7 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 2 0\n 8 14 1 0\n 12 15 2 0\n 13 15 1 0\n 14 16 2 0\n 14 17 1 0\n 17 18 2 0\n 16 19 1 0\n 18 20 1 0\n 19 20 2 0\n 18 21 1 0\n 21 22 1 0\n 20 23 1 0\n 21 24 2 0\n 23 25 2 0\n 24 25 1 0\nM END\n","name":"x0465_0_A_α-x0849_0_A_α","smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCc1cnc2nccc(Br)c2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5609,"computed_set":"netFPt9","computed_inspirations":[27378,27421],"numerical_scores":{"∆G_unbound":1.59804,"runtime":34.737485,"comRMSD":0.439939,"∆∆G":-7.559372,"N_constrained_atoms":24,"LE":-0.302375,"%Rank":5.277837,"∆G_bound":-5.961332,"N_hits":2,"N_unconstrained_atoms":1,"_id":4059},"text_scores":{"smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCc1cnc2nccc(Br)c2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4060,"sdf_info":"x0471_0_A_α-x0766_0_A_α\n RDKit 3D\n\n 27 30 0 0 0 0 0 0 0 0999 V2000\n -8.5070 14.1590 2.7020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8700 14.9950 3.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3530 16.1080 3.5260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6340 14.5960 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6560 14.4500 5.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2750 14.6800 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8840 13.6770 5.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2770 15.5650 6.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1180 14.8490 -0.6360 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1010 14.5890 1.4140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1470 14.6910 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7590 14.8420 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0210 14.9330 -1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6690 14.6620 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5900 14.8580 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9480 14.7350 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6000 14.8610 -2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5080 14.7020 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2810 14.7760 -2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0630 14.8220 -2.7780 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9010 13.5670 -3.1740 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0030 15.6140 -4.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5840 12.3370 -2.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9890 13.5350 -4.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1160 15.0210 -4.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6110 12.3100 -1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2720 11.2440 -3.1280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 9 2 0\n 6 10 1 0\n 10 11 2 0\n 9 12 1 0\n 11 12 1 0\n 12 13 2 0\n 11 14 1 0\n 13 15 1 0\n 14 16 2 0\n 15 16 1 0\n 15 17 2 0\n 16 18 1 0\n 17 19 1 0\n 18 19 2 0\n 20 19 1 6\n 20 21 1 0\n 20 22 1 0\n 21 23 1 6\n 21 24 1 0\n 22 25 1 0\n 24 25 1 0\n 23 26 2 0\n 23 27 1 0\nM END\n","name":"x0471_0_A_α-x0766_0_A_α","smiles":"CC(C)C(=O)NCC1=Nc2cc3c(cc2=N1)C=C([C@@H]1CCC[C@@H]1C(=O)O)C=3","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5772,"computed_set":"netFPt9","computed_inspirations":[27380,27411],"numerical_scores":{"∆G_unbound":0.551168,"runtime":38.6475,"comRMSD":0.607547,"∆∆G":-9.236089,"N_constrained_atoms":27,"LE":-0.342077,"%Rank":5.299292,"∆G_bound":-8.684921,"N_hits":2,"N_unconstrained_atoms":0,"_id":4060},"text_scores":{"smiles":"CC(C)C(=O)NCC1=Nc2cc3c(cc2=N1)C=C(C1CCCC1C(=O)O)C=3","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4061,"sdf_info":"x1012_0_A_α-x0592_0_A_α\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -0.2500 18.0980 -5.1190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2590 17.2380 -4.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4040 17.6550 -4.8340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9180 15.9230 -4.6990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7430 15.0330 -3.8670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5300 15.6200 -4.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8300 14.4750 -2.8000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1580 14.4150 -4.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4400 13.8860 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1090 13.5270 -3.5230 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7130 12.5360 -2.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8570 14.1690 -1.3600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3570 11.2460 -2.7620 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4520 12.8100 -1.6510 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3420 14.5820 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7350 14.8610 0.9630 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7760 14.7390 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5900 15.2220 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6840 14.4430 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8920 15.2240 -1.0060 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9200 14.7440 0.2510 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1930 14.5920 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0080 14.0670 2.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3090 14.9930 3.1870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 5 7 1 0\n 6 8 1 0\n 7 9 1 1\n 7 10 1 0\n 8 10 1 0\n 10 11 1 1\n 9 12 1 0\n 11 13 1 0\n 11 14 2 0\n 12 15 2 3\n 15 16 1 0\n 15 17 1 0\n 17 18 1 0\n 17 19 2 0\n 18 20 2 0\n 19 21 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\nM END\n","name":"x1012_0_A_α-x0592_0_A_α","smiles":"NC(=O)N1CC[C@@H](C(=O)O)[C@H](CN=C(N)c2cnn(CCO)c2)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5589,"computed_set":"netFPt9","computed_inspirations":[27389,27453],"numerical_scores":{"∆G_unbound":1.01461,"runtime":37.298182,"comRMSD":0.446638,"∆∆G":-8.530905,"N_constrained_atoms":23,"LE":-0.355454,"%Rank":5.320747,"∆G_bound":-7.516295,"N_hits":2,"N_unconstrained_atoms":1,"_id":4061},"text_scores":{"smiles":"NC(=O)N1CCC(C(=O)O)C(CN=C(N)c2cnn(CCO)c2)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4062,"sdf_info":"x0805_0_A_α-x0253_0_A_α\n RDKit 3D\n\n 23 24 0 0 0 0 0 0 0 0999 V2000\n -3.7780 15.6840 -0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3760 15.1270 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3340 14.8410 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2850 14.0330 -1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0210 14.7470 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6220 13.8860 -2.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9110 13.1460 -2.7770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1570 13.9280 -2.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5730 13.0700 -3.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6470 12.6360 -3.0630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7280 12.6200 -2.1500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1220 11.4780 -2.7360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2360 12.6010 -4.4800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4580 11.8900 -5.4720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1130 11.6170 -6.6180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2080 12.1020 -6.7520 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4730 10.7100 -7.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5060 9.7950 -7.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8400 10.7560 -8.9630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1110 8.9420 -8.1320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2430 9.9090 -9.8910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1610 7.9680 -7.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7320 9.0040 -9.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 2 0\n 4 7 1 0\n 6 8 1 0\n 6 9 1 0\n 7 9 2 0\n 8 10 1 0\n 10 11 1 0\n 10 12 1 0\n 10 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 2 0\n 17 19 1 0\n 18 20 1 0\n 19 21 2 0\n 20 22 1 0\n 20 23 2 0\n 21 23 1 0\nM END\n","name":"x0805_0_A_α-x0253_0_A_α","smiles":"COc1cccc(CC(O)(O)CNC(=O)c2cccc(C)c2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5570,"computed_set":"netFPt9","computed_inspirations":[27364,27416],"numerical_scores":{"∆G_unbound":1.062456,"runtime":39.959367,"comRMSD":0.362728,"∆∆G":-5.304312,"N_constrained_atoms":22,"LE":-0.230622,"%Rank":5.342201,"∆G_bound":-4.241857,"N_hits":2,"N_unconstrained_atoms":1,"_id":4062},"text_scores":{"smiles":"COc1cccc(CC(O)(O)CNC(=O)c2cccc(C)c2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4063,"sdf_info":"x0438_0_A_α-x0969_0_A_α\n RDKit 3D\n\n 15 16 0 0 0 0 0 0 0 0999 V2000\n -8.3890 15.5950 3.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5300 15.4230 2.4220 S 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7600 14.8920 2.9810 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9080 14.2070 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5900 16.6730 1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5510 14.4700 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2140 14.4400 -0.5640 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4620 14.7700 1.4710 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4550 14.9220 2.8490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3650 14.9050 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8620 14.7100 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9910 14.8010 -1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0250 15.1730 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6390 15.0680 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1730 15.2410 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 2 0\n 2 4 1 0\n 2 5 2 0\n 4 6 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 1 0\n 8 10 1 0\n 7 11 1 0\n 10 11 2 0\n 11 12 1 0\n 10 13 1 0\n 12 14 2 0\n 13 15 2 0\n 14 15 1 0\nM END\n","name":"x0438_0_A_α-x0969_0_A_α","smiles":"CS(=O)(=O)Cc1nc2ccccc2n1N","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5773,"computed_set":"netFPt9","computed_inspirations":[27377,27452],"numerical_scores":{"∆G_unbound":0.371156,"runtime":27.781683,"comRMSD":0.351135,"∆∆G":-3.91873,"N_constrained_atoms":15,"LE":-0.261249,"%Rank":5.363656,"∆G_bound":-3.547574,"N_hits":2,"N_unconstrained_atoms":0,"_id":4063},"text_scores":{"smiles":"CS(=O)(=O)Cc1nc2ccccc2n1N","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4064,"sdf_info":"5cb5_L_0_L_β-5CB5_0_M_γ\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.5480 20.4590 -8.4030 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1870 19.9100 -7.7880 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5530 19.3680 -6.3600 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8980 20.9160 -7.8030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0840 18.6320 -8.7260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4160 18.0830 -6.0670 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3770 16.8870 -5.8130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5610 17.8340 -6.9730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8640 18.4020 -4.5750 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7790 15.8760 -4.9010 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2450 16.0520 -3.5890 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3920 14.4250 -5.2380 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0200 14.1650 -5.3360 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4700 14.8020 -2.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8990 13.7830 -3.9680 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3360 12.4970 -3.7770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 1\n 10 7 1 6\n 10 11 1 0\n 10 12 1 0\n 12 13 1 1\n 11 14 1 0\n 12 15 1 0\n 14 15 1 0\n 15 16 1 1\nM END\n","name":"5cb5_L_0_L_β-5CB5_0_M_γ","smiles":"O=P(O)(O)O[P@](=O)(O)O[C@@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5898,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.157846,"runtime":27.322868,"comRMSD":0.533027,"∆∆G":-9.225987,"N_constrained_atoms":16,"LE":-0.576624,"%Rank":5.38511,"∆G_bound":-8.068141,"N_hits":2,"N_unconstrained_atoms":0,"_id":4064},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4065,"sdf_info":"6woj_B_0_B_α-6WOJ_0_C_β\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.8490 21.5350 -7.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5770 20.4550 -7.7780 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4460 19.6710 -6.4510 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0230 21.9490 -8.0870 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9660 20.9210 -7.6630 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8630 18.9220 -8.4660 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1780 21.2570 -7.7620 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4370 23.4130 -7.8610 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2940 23.8500 -8.8670 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1650 18.2090 -6.1160 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9680 21.9920 -6.8970 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2660 23.2620 -6.5950 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.2500 21.3840 -5.6830 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1970 24.3220 -6.5010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2860 17.0090 -5.3310 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6070 18.7240 -4.7420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5960 17.8130 -6.7160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 1 0\n 2 6 1 0\n 4 7 1 0\n 4 8 1 0\n 8 9 1 6\n 3 10 1 0\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 11 13 1 1\n 12 14 1 6\n 10 15 1 0\n 10 16 1 0\n 10 17 1 0\nM CHG 2 5 -1 16 -1\nM END\n","name":"6woj_B_0_B_α-6WOJ_0_C_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5900,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.818629,"runtime":33.923617,"comRMSD":0.613848,"∆∆G":-11.780644,"N_constrained_atoms":17,"LE":-0.692979,"%Rank":5.406565,"∆G_bound":-9.962015,"N_hits":2,"N_unconstrained_atoms":0,"_id":4065},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4066,"sdf_info":"x0969_0_A_α-x0766_0_A_α\n RDKit 3D\n\n 21 24 0 0 0 0 0 0 0 0999 V2000\n -6.4100 14.9840 2.6430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1460 14.3080 1.4210 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.4210 14.2870 0.7200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1640 14.9680 0.5630 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1310 14.7260 -0.6460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6860 14.5770 -0.7300 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.7310 14.5640 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1050 15.3740 -1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8780 15.2440 -0.4640 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6020 15.4100 -1.8400 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5050 14.6400 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9150 14.4260 -2.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5310 14.9490 -2.4400 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4370 14.5820 -3.4750 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0470 13.1210 -3.6890 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8660 15.3300 -3.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2250 12.2830 -2.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4070 13.2910 -4.4080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7150 14.7890 -4.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4710 12.6930 -1.3120 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0810 10.9610 -2.6760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 5 6 1 0\n 4 7 1 0\n 6 8 1 6\n 9 7 1 1\n 10 8 1 1\n 9 10 1 0\n 9 11 1 0\n 10 12 1 0\n 13 11 1 1\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 16 1 1\n 15 17 1 1\n 15 18 1 0\n 16 19 1 0\n 18 19 1 0\n 17 20 2 0\n 17 21 1 0\nM END\n","name":"x0969_0_A_α-x0766_0_A_α","smiles":"N[C@H]1NN[C@H]2C[C@@H]3C[C@H]([C@H]4CCC[C@H]4C(=O)O)C[C@@H]3CN21","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5774,"computed_set":"netFPt9","computed_inspirations":[27411,27452],"numerical_scores":{"∆G_unbound":0.3684,"runtime":33.077271,"comRMSD":0.503833,"∆∆G":-6.597634,"N_constrained_atoms":21,"LE":-0.314173,"%Rank":5.42802,"∆G_bound":-6.229233,"N_hits":2,"N_unconstrained_atoms":0,"_id":4066},"text_scores":{"smiles":"NC1NNC2CC3CC(C4CCCC4C(=O)O)CC3CN12","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4067,"sdf_info":"x0852_0_B_α-x0722_0_A_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n -9.7570 17.8260 7.2200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5400 17.3240 6.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2970 16.6410 4.9630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3780 15.5950 4.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9970 17.0300 3.8100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6630 15.1620 5.9780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1540 14.9350 3.6990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7810 16.3710 2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3910 16.6420 1.4000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8530 15.3220 2.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4120 15.6290 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3650 15.8820 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3690 14.7300 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0690 15.3080 -1.0830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9630 14.7330 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0370 13.5260 -0.1020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5900 15.3140 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5430 15.0100 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6710 14.9750 1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2100 14.6910 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8720 15.2220 2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4300 14.5490 -1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5260 14.6700 1.9560 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6560 14.5080 0.9610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2850 14.1700 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 2 0\n 8 9 1 0\n 7 10 2 0\n 8 10 1 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 2 3\n 15 16 1 0\n 15 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 20 2 0\n 19 21 1 0\n 20 22 1 0\n 19 23 2 0\n 20 24 1 0\n 23 24 1 0\n 24 25 1 0\nM END\n","name":"x0852_0_B_α-x0722_0_A_α","smiles":"Cc1nn(C)c(C)c1CC(N)=NCCCOc1ccc(O)c(C#N)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5355,"computed_set":"netFPt9","computed_inspirations":[27403,27422],"numerical_scores":{"∆G_unbound":0.296749,"runtime":39.968444,"comRMSD":0.244207,"∆∆G":-11.031636,"N_constrained_atoms":22,"LE":-0.441265,"%Rank":5.449474,"∆G_bound":-10.734888,"N_hits":2,"N_unconstrained_atoms":3,"_id":4067},"text_scores":{"smiles":"Cc1nn(C)c(C)c1CC(N)=NCCCOc1ccc(O)c(C#N)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4068,"sdf_info":"x0631_0_A_β-x0676_0_B_α\n RDKit 3D\n\n 22 24 0 0 0 0 0 0 0 0999 V2000\n -0.2320 8.2840 -6.8720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6770 8.0440 -7.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5150 9.2980 -7.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5250 9.4220 -7.4070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2020 9.3130 -8.6770 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0230 10.7400 -7.2580 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7610 8.2530 -9.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9700 10.6310 -9.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9210 11.4890 -8.0820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 8.4410 -10.8320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7020 8.0230 -10.9380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2830 7.2910 -9.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7110 8.0590 -11.8910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9510 7.6480 -11.3720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7230 7.2230 -10.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8330 9.1400 -12.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7780 6.7150 -9.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9400 10.2310 -12.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8610 9.1530 -13.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0750 11.2880 -13.7170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9990 10.2050 -14.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1040 11.2740 -14.6470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 4 5 1 0\n 4 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 9 1 0\n 8 9 1 0\n 7 10 1 0\n 10 11 2 3\n 11 12 1 0\n 11 13 1 0\n 13 14 1 0\n 12 15 1 0\n 14 15 2 0\n 13 16 1 0\n 15 17 1 0\n 16 18 2 0\n 16 19 1 0\n 18 20 1 0\n 19 21 2 0\n 20 22 2 0\n 21 22 1 0\nM END\n","name":"x0631_0_A_β-x0676_0_B_α","smiles":"CCCN1NNCN1CN=C1CC(C)=NN1c1ccccc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5600,"computed_set":"netFPt9","computed_inspirations":[27394,27397],"numerical_scores":{"∆G_unbound":0.765456,"runtime":37.598197,"comRMSD":0.356217,"∆∆G":-5.615026,"N_constrained_atoms":21,"LE":-0.255228,"%Rank":5.470929,"∆G_bound":-4.84957,"N_hits":2,"N_unconstrained_atoms":1,"_id":4068},"text_scores":{"smiles":"CCCN1NNCN1CN=C1CC(C)=NN1c1ccccc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4069,"sdf_info":"x0849_0_A_α-x0628_0_A_α\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n -3.8970 15.1760 -2.7740 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7220 15.1540 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4920 14.8990 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8410 15.3950 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4340 14.8920 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6660 15.3630 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3200 14.6560 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4950 15.1190 1.8360 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3160 14.6580 1.7500 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1390 14.4190 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0560 14.1780 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2050 14.4310 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5060 13.6390 -2.4240 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0160 12.5240 -2.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9230 11.3770 -2.5760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6850 12.9330 -4.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6340 13.1470 -5.3630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2110 11.9850 -5.6020 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1730 11.0780 -6.5130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4060 11.6340 -5.0240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1110 12.4150 -3.9850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8050 10.4930 -5.5560 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8200 10.1880 -6.4530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8420 8.9730 -7.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 2 0\n 3 7 1 0\n 5 8 2 0\n 6 8 1 0\n 5 9 1 0\n 7 10 2 0\n 10 11 1 0\n 9 12 2 0\n 10 12 1 0\n 11 13 1 0\n 13 14 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 20 1 0\n 20 21 1 0\n 20 22 2 0\n 19 23 2 0\n 22 23 1 0\n 23 24 1 0\nM END\n","name":"x0849_0_A_α-x0628_0_A_α","smiles":"Cc1nc(C)n(CCC(=O)OCc2cnc3nccc(Br)c3c2)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5611,"computed_set":"netFPt9","computed_inspirations":[27393,27421],"numerical_scores":{"∆G_unbound":1.932694,"runtime":33.006991,"comRMSD":0.423439,"∆∆G":-7.211433,"N_constrained_atoms":23,"LE":-0.300476,"%Rank":5.492384,"∆G_bound":-5.278739,"N_hits":2,"N_unconstrained_atoms":1,"_id":4069},"text_scores":{"smiles":"Cc1nc(C)n(CCC(=O)OCc2cnc3nccc(Br)c3c2)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4070,"sdf_info":"x1015_0_A_α-x0662_0_A_α\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n -1.3040 14.4430 -4.2570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0090 13.6930 -3.9460 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1560 12.2430 -3.8960 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3970 13.9650 -2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4860 15.0580 -1.9660 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2580 11.7350 -2.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6570 12.7870 -1.8910 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5120 11.4570 -5.0150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2850 10.5630 -2.2690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0630 11.6760 -6.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4570 10.4300 -4.8910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2940 10.8920 -7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8160 9.6440 -5.9870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2370 9.8690 -7.2370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6220 9.0150 -8.4200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5170 8.0230 -8.7860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8350 8.7000 -9.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8130 7.7070 -9.6760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5250 8.2480 -10.8320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2440 9.3350 -11.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9460 9.8890 -12.6170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8980 9.2180 -13.2770 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7500 11.1780 -13.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3000 10.0530 -14.2440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6390 11.2510 -14.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3420 9.6270 -15.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 3 8 1 0\n 6 9 2 0\n 8 10 2 0\n 8 11 1 0\n 10 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 3\n 20 21 1 0\n 21 22 2 0\n 21 23 1 0\n 22 24 1 0\n 23 25 2 0\n 24 25 1 0\n 24 26 1 0\nM END\n","name":"x1015_0_A_α-x0662_0_A_α","smiles":"C[C@H]1C(=O)NC(=O)N1c1ccc(CCCCN=Cc2ccn(C)n2)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5353,"computed_set":"netFPt9","computed_inspirations":[27396,27454],"numerical_scores":{"∆G_unbound":0.457775,"runtime":37.622881,"comRMSD":0.181016,"∆∆G":-6.502033,"N_constrained_atoms":23,"LE":-0.250078,"%Rank":5.513838,"∆G_bound":-6.044257,"N_hits":2,"N_unconstrained_atoms":3,"_id":4070},"text_scores":{"smiles":"CC1C(=O)NC(=O)N1c1ccc(CCCCN=Cc2ccn(C)n2)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4071,"sdf_info":"x0685_0_A_α-x0864_0_A_α\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n -6.0630 14.9090 2.6460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5010 14.6770 2.6410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7810 13.2250 2.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3840 14.9570 1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9990 15.0410 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1620 14.9280 0.3330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3860 15.1070 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5460 15.0000 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1770 15.0920 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5880 15.1710 -2.3220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0830 15.2770 -3.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4260 15.4150 -4.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6280 14.1590 -5.0590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1250 14.1990 -4.7330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5460 12.8160 -4.5900 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7170 12.3430 -3.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1320 11.7650 -5.3740 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4190 11.0440 -2.9170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0930 13.0200 -2.1910 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3010 11.1800 -4.9120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5110 11.3150 -6.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5570 11.7780 -6.9380 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8650 10.1570 -5.5660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1250 10.1900 -7.2390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2550 9.6490 -6.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0920 8.2240 -7.6350 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 4 5 2 0\n 4 6 1 0\n 5 7 1 0\n 6 8 2 0\n 7 9 2 0\n 8 9 1 0\n 9 10 1 0\n 10 11 3 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 15 14 1 1\n 15 16 1 0\n 15 17 1 0\n 16 18 1 0\n 16 19 2 0\n 17 20 1 0\n 17 21 1 0\n 21 22 2 0\n 20 23 2 0\n 21 24 1 0\n 23 25 1 0\n 24 25 2 0\n 25 26 1 0\nM END\n","name":"x0685_0_A_α-x0864_0_A_α","smiles":"CCNc1ccc(C#CCCC[C@@H](C(=O)O)n2ccc(Br)cc2=O)cn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5368,"computed_set":"netFPt9","computed_inspirations":[27424,30185],"numerical_scores":{"∆G_unbound":0.852821,"runtime":62.607775,"comRMSD":0.18462,"∆∆G":-6.688201,"N_constrained_atoms":23,"LE":-0.257238,"%Rank":5.535293,"∆G_bound":-5.83538,"N_hits":2,"N_unconstrained_atoms":3,"_id":4071},"text_scores":{"smiles":"CCNc1ccc(C#CCCCC(C(=O)O)n2ccc(Br)cc2=O)cn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4072,"sdf_info":"x0574_0_A_α-x0844_0_A_α\n RDKit 3D\n\n 13 14 0 0 0 0 0 0 0 0999 V2000\n 0.1590 14.0910 2.1200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9160 14.3160 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0430 14.3810 1.9840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9290 14.5230 -0.3020 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0440 14.5750 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6580 14.6780 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3840 14.6620 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6280 14.8670 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1740 15.0010 -3.0570 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3470 14.8420 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9760 14.9470 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6790 14.9210 0.7730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0130 14.5860 2.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 5 6 2 0\n 5 7 1 0\n 6 8 1 0\n 8 9 1 0\n 7 10 2 0\n 8 11 2 0\n 10 11 1 0\n 10 12 1 0\n 12 13 1 0\nM END\n","name":"x0574_0_A_α-x0844_0_A_α","smiles":"COc1cc(Br)c2sc(N)nc2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5775,"computed_set":"netFPt9","computed_inspirations":[27386,27420],"numerical_scores":{"∆G_unbound":0.088495,"runtime":28.00149,"comRMSD":0.514452,"∆∆G":-8.935913,"N_constrained_atoms":13,"LE":-0.687378,"%Rank":5.556747,"∆G_bound":-8.847418,"N_hits":2,"N_unconstrained_atoms":0,"_id":4072},"text_scores":{"smiles":"COc1cc(Br)c2sc(N)nc2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4073,"sdf_info":"5cb5_Q_0_Q_β-6MEA_0_A_α\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -2.0010 21.2840 -8.6810 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9130 20.3740 -7.8770 P 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5610 19.9030 -6.5120 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3470 21.6970 -8.3150 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4190 21.0270 -7.6740 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7070 18.9970 -8.6780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8860 21.0400 -7.1660 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5860 23.2250 -8.0520 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.7540 18.3650 -6.1790 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3450 23.8570 -9.1020 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9980 21.8570 -6.8150 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3660 23.2300 -6.7200 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3290 17.6800 -6.2870 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8310 17.6390 -6.8780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8930 18.3990 -4.6020 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5250 21.4700 -5.5580 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4000 24.2270 -6.6380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 4 8 1 0\n 3 9 1 0\n 8 10 1 6\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 9 13 1 0\n 9 14 2 0\n 9 15 1 0\n 11 16 1 1\n 12 17 1 6\nM END\n","name":"5cb5_Q_0_Q_β-6MEA_0_A_α","smiles":"O=P(O)(O)O[P@@](=O)(O)O[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5905,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.974322,"runtime":34.525262,"comRMSD":0.667794,"∆∆G":-13.526313,"N_constrained_atoms":17,"LE":-0.795665,"%Rank":5.578202,"∆G_bound":-11.551991,"N_hits":2,"N_unconstrained_atoms":0,"_id":4073},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4074,"sdf_info":"x0465_0_A_α-x1012_0_A_α\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n 2.3150 12.9750 -5.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8630 12.5640 -4.8570 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6870 11.3020 -5.5150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5820 12.4850 -3.3240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8010 12.4640 -2.6010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0710 11.2800 -2.9490 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5590 10.7560 -5.6440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1380 13.7780 -2.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6920 9.7330 -6.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6780 11.1430 -4.9080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5870 13.9620 -3.4060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7580 15.0160 -3.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3640 9.3390 -7.3190 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9070 9.1010 -6.8000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9050 10.5100 -5.1170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7030 14.6610 -4.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5800 15.5850 -4.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0220 9.4870 -6.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8290 15.8300 -4.8790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2750 17.1270 -4.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3310 18.0910 -4.7490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4480 17.4560 -4.7480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 3 7 1 0\n 4 8 1 0\n 7 9 2 0\n 7 10 1 0\n 8 11 1 0\n 8 12 1 0\n 9 13 1 0\n 9 14 1 0\n 10 15 2 0\n 11 16 1 0\n 12 17 1 0\n 14 18 2 0\n 15 18 1 0\n 16 19 1 0\n 17 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 22 2 0\nM END\n","name":"x0465_0_A_α-x1012_0_A_α","smiles":"C[C@@H](Oc1ccccc1F)C(O)(O)C1CCN(C(N)=O)CC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5776,"computed_set":"netFPt9","computed_inspirations":[27378,27453],"numerical_scores":{"∆G_unbound":0.234393,"runtime":44.994051,"comRMSD":0.505377,"∆∆G":-6.027805,"N_constrained_atoms":22,"LE":-0.273991,"%Rank":5.599657,"∆G_bound":-5.793412,"N_hits":2,"N_unconstrained_atoms":0,"_id":4074},"text_scores":{"smiles":"C[C@@H](Oc1ccccc1F)C(O)(O)C1CCN(C(N)=O)CC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4075,"sdf_info":"x0852_0_B_α-x0626_0_A_α\n RDKit 3D\n\n 23 24 0 0 0 0 0 0 0 0999 V2000\n -9.6820 17.8040 7.3050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4470 17.2890 6.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2200 16.6050 5.0510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3080 15.5440 4.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9430 17.0200 3.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5980 15.1380 6.0610 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1230 14.8990 3.7490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7590 16.3760 2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3820 16.6630 1.5050 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8510 15.3190 2.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8760 16.0930 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7950 14.5660 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3860 13.9610 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3100 14.3170 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9980 14.7280 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8730 14.8880 1.3380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9250 14.9330 -0.6250 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6050 14.7990 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4790 14.6700 1.5370 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4890 14.8620 -0.8340 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7910 14.6900 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4380 14.6040 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0870 14.4500 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 2 0\n 8 9 1 0\n 7 10 2 0\n 8 10 1 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 17 2 0\n 16 18 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 19 22 1 0\n 21 22 2 0\n 22 23 1 0\nM END\n","name":"x0852_0_B_α-x0626_0_A_α","smiles":"Cc1csc(NC(=O)CCCCOc2ccc(O)c(C#N)c2)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5447,"computed_set":"netFPt9","computed_inspirations":[27392,27422],"numerical_scores":{"∆G_unbound":0.907414,"runtime":32.248125,"comRMSD":0.306849,"∆∆G":-8.914984,"N_constrained_atoms":21,"LE":-0.387608,"%Rank":5.621111,"∆G_bound":-8.007569,"N_hits":2,"N_unconstrained_atoms":2,"_id":4075},"text_scores":{"smiles":"Cc1csc(NC(=O)CCCCOc2ccc(O)c(C#N)c2)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4076,"sdf_info":"x1015_0_A_α-x0471_0_A_α\n RDKit 3D\n\n 33 36 0 0 0 0 0 0 0 0999 V2000\n -1.1420 14.2540 -4.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0850 13.4940 -3.7920 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0480 12.0460 -3.9370 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0960 13.5400 -2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5100 14.4510 -1.5000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2850 11.4350 -2.7340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7370 12.4100 -1.9440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4690 11.3440 -5.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2180 10.2710 -2.3840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4740 15.0940 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0850 11.5960 -6.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4590 10.3600 -4.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4220 14.2250 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3420 10.8770 -7.4750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8880 9.6400 -6.1000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3270 9.8990 -7.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9120 14.5260 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8530 9.0080 -8.7120 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3850 15.0670 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8540 14.2370 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2250 14.4670 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7550 15.3090 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2980 14.2430 1.5220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6470 14.9860 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0220 15.0620 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3700 14.5990 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7760 14.5240 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7400 14.2520 2.7780 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1520 15.2120 3.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4730 16.3340 3.3010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2390 14.8300 5.1500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5840 13.3590 5.3710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9930 15.2620 5.9130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 3 8 1 0\n 6 9 2 0\n 5 10 1 0\n 8 11 2 0\n 8 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 2 0\n 14 16 2 0\n 15 16 1 0\n 13 17 1 0\n 16 18 1 0\n 17 19 2 0\n 17 20 1 0\n 20 21 2 0\n 19 22 1 0\n 21 23 1 0\n 21 24 1 0\n 22 24 2 0\n 24 25 1 0\n 23 26 2 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 32 1 0\n 31 33 1 0\nM END\n","name":"x1015_0_A_α-x0471_0_A_α","smiles":"CC(C)C(=O)NCc1nc2cc(CCN=C3NC(=O)N(c4ccc(Cl)cc4)[C@H]3C)ccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5542,"computed_set":"netFPt9","computed_inspirations":[27380,27454],"numerical_scores":{"∆G_unbound":0.450502,"runtime":53.512952,"comRMSD":0.447745,"∆∆G":-7.487174,"N_constrained_atoms":31,"LE":-0.226884,"%Rank":5.642566,"∆G_bound":-7.036671,"N_hits":2,"N_unconstrained_atoms":2,"_id":4076},"text_scores":{"smiles":"CC(C)C(=O)NCc1nc2cc(CCN=C3NC(=O)N(c4ccc(Cl)cc4)C3C)ccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4077,"sdf_info":"x0253_0_A_α-x0128_0_A_α\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n 0.4430 11.9550 -5.3130 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1220 11.6900 -6.4850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2260 12.1610 -6.6430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1890 12.7150 -4.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6260 12.5220 -2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4990 10.7880 -7.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5510 13.5240 -2.0760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2340 11.2580 -2.6410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4840 9.8820 -7.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8530 10.8040 -8.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0070 13.4070 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1010 9.0130 -8.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2450 9.9440 -9.7850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1530 8.0480 -7.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3670 14.7610 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7310 9.0510 -9.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7990 14.7770 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7920 14.6770 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2560 14.7600 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1360 14.9550 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7730 14.6460 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5010 15.0260 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1690 14.7180 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6710 14.6040 2.4570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0130 14.9030 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8300 15.1570 2.9820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8140 15.5040 2.3420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6950 15.2630 4.3520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4760 16.0650 5.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1580 17.2190 4.8450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5840 15.6840 6.5630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9100 17.9790 5.6820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3500 16.4500 7.4470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9880 17.5790 6.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 4 5 1 0\n 2 6 1 0\n 5 7 2 3\n 5 8 1 0\n 6 9 2 0\n 6 10 1 0\n 7 11 1 0\n 9 12 1 0\n 10 13 2 0\n 12 14 1 0\n 11 15 1 0\n 12 16 2 0\n 13 16 1 0\n 15 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 20 22 1 0\n 21 23 2 0\n 23 24 1 0\n 22 25 2 0\n 23 25 1 0\n 24 26 1 0\n 26 27 2 0\n 26 28 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 30 32 1 0\n 31 33 2 0\n 32 34 2 0\n 33 34 1 0\nM END\n","name":"x0253_0_A_α-x0128_0_A_α","smiles":"Cc1cccc(C(=O)NCC(O)=NCCCCc2cccc(NC(=O)Nc3cccnc3)c2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5369,"computed_set":"netFPt9","computed_inspirations":[27355,27364],"numerical_scores":{"∆G_unbound":1.042432,"runtime":88.79061,"comRMSD":0.323401,"∆∆G":-11.608669,"N_constrained_atoms":30,"LE":-0.341431,"%Rank":5.664021,"∆G_bound":-10.566237,"N_hits":2,"N_unconstrained_atoms":4,"_id":4077},"text_scores":{"smiles":"Cc1cccc(C(=O)NCC(O)=NCCCCc2cccc(NC(=O)Nc3cccnc3)c2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4078,"sdf_info":"x0681_0_A_α-x0628_0_A_α\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n -3.9810 15.4980 -3.0930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4710 14.7680 -2.0630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4690 13.9660 -2.1050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2500 14.9400 -0.7510 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.7220 13.7030 -3.3370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9900 13.6510 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5120 15.3580 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3830 12.5240 -4.0790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6600 13.4270 0.5730 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2250 14.9400 1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1210 12.6340 -1.4040 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6460 14.4050 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2620 12.2160 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9160 11.7360 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5570 11.7280 -5.0580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8880 10.5690 -5.6030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3180 12.0840 -5.5480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5010 13.2480 -5.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8320 10.2580 -6.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1510 11.1590 -6.4110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7790 9.0240 -7.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6730 12.9690 -4.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2240 12.3030 -3.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5300 11.2970 -2.9990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6580 12.9460 -1.9650 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 4 2 1 6\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 1 0\n 6 9 1 0\n 7 10 1 0\n 6 11 2 0\n 9 12 1 0\n 10 12 1 0\n 9 13 1 0\n 11 14 1 0\n 13 14 2 0\n 8 15 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 16 19 1 0\n 17 20 1 0\n 19 20 2 0\n 19 21 1 0\n 18 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 25 1 0\nM END\n","name":"x0681_0_A_α-x0628_0_A_α","smiles":"Cc1nc(CCN=C(N)[C@@H]2CCCn3ccnc32)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5634,"computed_set":"netFPt9","computed_inspirations":[27393,27398],"numerical_scores":{"∆G_unbound":3.393642,"runtime":47.289891,"comRMSD":0.436604,"∆∆G":-6.780905,"N_constrained_atoms":24,"LE":-0.271236,"%Rank":5.685475,"∆G_bound":-3.387263,"N_hits":2,"N_unconstrained_atoms":1,"_id":4078},"text_scores":{"smiles":"Cc1nc(CCN=C(N)C2CCCn3ccnc32)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4079,"sdf_info":"3q6z_0_A_β-2fav_B_0_B_δ\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -1.6390 20.4310 -8.0830 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2830 19.6540 -7.8090 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3230 19.0600 -6.3620 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0990 18.6630 -8.8400 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7670 20.8510 -7.7210 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4450 18.1170 -5.7850 P 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7770 16.6810 -5.5920 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0760 18.6450 -4.5760 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4870 17.8790 -6.9800 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7830 16.1170 -4.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2000 15.9220 -3.7300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4470 14.6790 -2.8620 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2090 14.1980 -2.2970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3700 14.8350 -1.7260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0680 14.8300 -0.9980 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.4600 15.4180 -0.6850 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6340 13.7680 -0.1190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9040 15.2200 0.7970 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2600 14.7310 0.9610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6820 14.2750 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0710 14.3560 1.6170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 6\n 7 10 1 0\n 10 11 1 0\n 12 11 1 1\n 12 13 1 0\n 12 14 1 0\n 15 13 1 6\n 16 14 1 6\n 15 16 1 0\n 15 17 1 0\n 16 18 1 0\n 18 19 1 6\n 17 20 1 0\n 18 21 1 0\n 20 21 1 0\nM END\n","name":"3q6z_0_A_β-2fav_B_0_B_δ","smiles":"N[C@H]1NCN[C@H]2N[C@H](CCO[P@](=O)(O)OP(=O)(O)O)N[C@@H]12","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5906,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":4.513202,"runtime":30.742099,"comRMSD":0.414691,"∆∆G":-15.040101,"N_constrained_atoms":19,"LE":-0.716195,"%Rank":5.70693,"∆G_bound":-10.526899,"N_hits":2,"N_unconstrained_atoms":2,"_id":4079},"text_scores":{"smiles":"NC1NCNC2NC(CCOP(=O)(O)OP(=O)(O)O)NC12","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4080,"sdf_info":"6MEA_0_B_γ-6WOJ_0_C_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.8200 13.0050 -4.1700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5400 13.5090 -3.9560 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4550 14.4560 -2.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0760 14.3530 -5.1100 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2830 14.0910 -5.2590 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1480 15.6200 -3.2710 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3800 15.6890 -4.5450 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0360 16.9490 -5.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3220 18.0070 -5.6580 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5780 19.2750 -6.0870 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8280 19.0200 -4.4210 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2700 17.9760 -6.9590 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0370 19.6570 -7.5090 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2410 20.3520 -8.0050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8460 21.1130 -7.7260 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0560 18.5410 -8.7130 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\nM CHG 2 11 -1 15 -1\nM END\n","name":"6MEA_0_B_γ-6WOJ_0_C_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5903,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.683631,"runtime":28.226588,"comRMSD":0.516729,"∆∆G":-8.349807,"N_constrained_atoms":16,"LE":-0.521863,"%Rank":5.728384,"∆G_bound":-7.666175,"N_hits":2,"N_unconstrained_atoms":0,"_id":4080},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4081,"sdf_info":"x0626_0_A_α-x0864_0_A_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n -4.9120 14.8920 1.4510 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0970 14.7010 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1380 14.8350 -0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6860 14.8030 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3330 14.3400 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5010 14.6510 1.4390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7450 14.9000 -0.8240 S 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6180 14.6300 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0540 14.7150 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5620 14.6000 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1280 14.4330 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7140 14.8060 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2430 13.6310 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9320 13.7480 -2.7010 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6870 12.6930 -3.3770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3690 12.8660 -4.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6920 11.4280 -2.8840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1770 11.6690 -5.4410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3460 11.1070 -4.9650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4620 11.2120 -6.5720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5120 11.7000 -6.9720 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9120 10.0800 -5.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1650 10.0830 -7.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 9.5540 -6.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1340 8.1210 -7.6520 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 7 9 1 0\n 6 10 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 2 3\n 15 16 1 0\n 15 17 1 0\n 16 18 1 0\n 18 19 1 0\n 18 20 1 0\n 20 21 2 0\n 19 22 2 0\n 20 23 1 0\n 22 24 1 0\n 23 24 2 0\n 24 25 1 0\nM END\n","name":"x0626_0_A_α-x0864_0_A_α","smiles":"CCC(=O)Nc1nc(CCCN=C(O)Cn2ccc(Br)cc2=O)cs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5476,"computed_set":"netFPt9","computed_inspirations":[27392,27424],"numerical_scores":{"∆G_unbound":2.373233,"runtime":35.793576,"comRMSD":0.359423,"∆∆G":-9.241598,"N_constrained_atoms":23,"LE":-0.369664,"%Rank":5.749839,"∆G_bound":-6.868365,"N_hits":2,"N_unconstrained_atoms":2,"_id":4081},"text_scores":{"smiles":"CCC(=O)Nc1nc(CCCN=C(O)Cn2ccc(Br)cc2=O)cs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4082,"sdf_info":"x0910_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 21 23 0 0 0 0 0 0 0 0999 V2000\n -3.0340 14.6040 -1.2000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9930 14.7480 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0470 14.7810 0.9640 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6810 14.8870 -0.7670 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1950 14.8980 -2.0310 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7680 14.9420 1.4230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0330 15.0080 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0350 13.7380 -2.5250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3800 13.5050 -3.9600 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2340 12.5520 -1.9040 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6170 14.2750 -4.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2040 12.0550 -4.0070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1690 11.5450 -2.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4270 10.4170 -2.2900 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3010 11.3450 -5.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1870 11.5720 -6.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3100 10.3810 -4.9540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3130 10.8570 -7.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8120 9.6650 -6.0420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3090 9.9050 -7.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9210 9.0190 -8.6510 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 3 6 1 0\n 4 7 1 0\n 6 7 2 0\n 5 8 2 3\n 8 9 1 0\n 8 10 1 0\n 9 11 1 6\n 9 12 1 0\n 10 13 1 0\n 12 13 1 0\n 13 14 2 0\n 12 15 1 0\n 15 16 2 0\n 15 17 1 0\n 16 18 1 0\n 17 19 2 0\n 18 20 2 0\n 19 20 1 0\n 20 21 1 0\nM END\n","name":"x0910_0_A_α-x1015_0_A_α","smiles":"C[C@H]1C(=Nn2cnnc2N)NC(=O)N1c1ccc(Cl)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5777,"computed_set":"netFPt9","computed_inspirations":[27431,27454],"numerical_scores":{"∆G_unbound":0.828976,"runtime":33.103884,"comRMSD":0.48365,"∆∆G":-5.274505,"N_constrained_atoms":21,"LE":-0.251167,"%Rank":5.771294,"∆G_bound":-4.445529,"N_hits":2,"N_unconstrained_atoms":0,"_id":4082},"text_scores":{"smiles":"CC1C(=Nn2cnnc2N)NC(=O)N1c1ccc(Cl)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4083,"sdf_info":"6mea_B_0_B_β-2bfq_0_A_β\n RDKit 3D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n -1.5290 20.3230 -8.0160 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0970 19.7330 -7.6230 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2830 18.8770 -6.3330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9850 20.7600 -7.5920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1180 18.6200 -8.7550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5850 18.1440 -5.8500 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0670 16.8000 -5.1750 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6190 17.9350 -6.8910 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0350 19.0500 -4.6340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 0\nM END\n","name":"6mea_B_0_B_β-2bfq_0_A_β","smiles":"O=P(O)(O)OP(=O)(O)O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5896,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.687887,"runtime":31.280052,"comRMSD":0.558469,"∆∆G":-9.057177,"N_constrained_atoms":9,"LE":-1.006353,"%Rank":5.792748,"∆G_bound":-8.36929,"N_hits":2,"N_unconstrained_atoms":0,"_id":4083},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4084,"sdf_info":"x0628_0_A_α-x0371_0_A_β\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n -1.0390 9.1570 -7.2000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9890 10.3690 -6.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9800 10.7070 -5.4700 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0350 11.2230 -6.3950 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3320 12.1420 -5.4800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5510 11.8340 -4.9170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2700 12.6340 -3.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5550 13.2630 -5.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6680 12.9320 -4.2370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9490 13.9400 -4.3390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1300 12.2410 -3.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8560 15.1690 -3.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6220 11.1330 -2.9570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2620 12.9810 -1.8980 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5920 15.0350 -2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8680 14.9490 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0010 14.9880 -2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6470 14.8410 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4950 14.8090 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8830 14.7530 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9880 14.7550 -0.4820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0530 14.6080 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7970 14.6040 1.3800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2790 14.4610 1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 6 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 1 0\n 7 10 1 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 12 15 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 2 0\n 16 19 1 0\n 18 20 1 0\n 19 20 2 0\n 18 21 1 0\n 21 22 2 0\n 20 23 1 0\n 22 23 1 0\n 22 24 1 0\nM END\n","name":"x0628_0_A_α-x0371_0_A_β","smiles":"Cc1nc(CCCc2ccc3[nH]c(C)nc3c2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5468,"computed_set":"netFPt9","computed_inspirations":[27371,27393],"numerical_scores":{"∆G_unbound":1.202584,"runtime":52.899252,"comRMSD":0.260576,"∆∆G":-5.369094,"N_constrained_atoms":22,"LE":-0.223712,"%Rank":5.814203,"∆G_bound":-4.16651,"N_hits":2,"N_unconstrained_atoms":2,"_id":4084},"text_scores":{"smiles":"Cc1nc(CCCc2ccc3[nH]c(C)nc3c2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4085,"sdf_info":"x0727_0_A_α-x0128_0_A_α\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n 0.1310 11.4590 -5.5230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8920 12.3390 -4.6270 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4760 13.7860 -4.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7030 11.1420 -6.7370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6520 11.7590 -7.1520 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6710 11.9110 -3.1640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0800 9.9630 -7.4820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0120 10.9530 -2.8130 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3570 12.7260 -2.3050 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2150 10.3250 -8.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2740 8.7780 -6.5570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6550 13.8700 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1130 9.1050 -8.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7720 8.5750 -6.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4940 13.4010 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7730 14.2300 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4450 14.6290 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9520 14.7580 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5980 15.0300 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7310 14.5880 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9950 15.1160 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1300 14.6720 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8090 14.4800 2.4340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7570 14.9340 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8860 15.1800 2.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8530 15.5920 2.3280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6750 15.3360 4.3170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4530 16.0560 5.2610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1260 17.2110 4.8450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6090 15.7010 6.5980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9010 17.9880 5.6350 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4030 16.4820 7.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0230 17.6080 6.9190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 4 7 1 0\n 6 8 2 0\n 6 9 1 0\n 7 10 1 0\n 7 11 1 0\n 9 12 1 0\n 10 13 1 0\n 11 14 1 0\n 13 14 1 0\n 12 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 19 21 1 0\n 20 22 2 0\n 22 23 1 0\n 21 24 2 0\n 22 24 1 0\n 23 25 1 0\n 25 26 2 0\n 25 27 1 0\n 27 28 1 0\n 28 29 2 0\n 28 30 1 0\n 29 31 1 0\n 30 32 2 0\n 31 33 2 0\n 32 33 1 0\nM END\n","name":"x0727_0_A_α-x0128_0_A_α","smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCCCCc1cccc(NC(=O)Nc2cccnc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5522,"computed_set":"netFPt9","computed_inspirations":[27355,27405],"numerical_scores":{"∆G_unbound":0.756671,"runtime":108.609898,"comRMSD":0.312463,"∆∆G":-11.829494,"N_constrained_atoms":29,"LE":-0.35847,"%Rank":5.835658,"∆G_bound":-11.072823,"N_hits":2,"N_unconstrained_atoms":4,"_id":4085},"text_scores":{"smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCCCCc1cccc(NC(=O)Nc2cccnc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4086,"sdf_info":"x0228_0_B_α-x0797_0_B_α\n RDKit 3D\n\n 21 23 0 0 0 0 0 0 0 0999 V2000\n -7.5170 25.4380 -13.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1890 26.0490 -14.6900 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5020 25.5660 -14.9810 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1140 24.2200 -13.2070 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2010 25.1410 -13.9340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4780 26.3390 -12.3200 C 0 0 2 0 0 0 0 0 0 0 0 0\n -8.4240 25.9430 -11.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7920 27.8340 -12.4650 C 0 0 2 0 0 0 0 0 0 0 0 0\n -9.8770 24.4820 -15.7210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6600 26.1350 -14.5540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5990 28.5970 -12.9760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3140 27.0150 -10.2810 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1750 28.2260 -11.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.1900 24.3980 -15.7450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -11.6880 25.4470 -15.0020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6750 29.5630 -14.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3500 28.3120 -12.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9710 29.9370 -14.6670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1990 28.9480 -12.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4970 30.2000 -14.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2680 29.8910 -13.8380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 1 5 1 0\n 6 1 1 6\n 6 7 1 0\n 6 8 1 0\n 3 9 1 0\n 3 10 1 0\n 8 11 1 1\n 7 12 1 0\n 8 13 1 0\n 12 13 1 0\n 9 14 2 0\n 10 15 2 0\n 14 15 1 0\n 11 16 2 0\n 11 17 1 0\n 16 18 1 0\n 17 19 2 0\n 16 20 1 0\n 19 21 1 0\n 20 21 2 0\nM END\n","name":"x0228_0_B_α-x0797_0_B_α","smiles":"Cc1ccccc1[C@@H]1COC[C@H]1C(O)(O)Nn1cnnc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5778,"computed_set":"netFPt9","computed_inspirations":[27363,27415],"numerical_scores":{"∆G_unbound":0.925765,"runtime":26.19025,"comRMSD":0.416159,"∆∆G":-2.41427,"N_constrained_atoms":21,"LE":-0.114965,"%Rank":5.857112,"∆G_bound":-1.488505,"N_hits":2,"N_unconstrained_atoms":0,"_id":4086},"text_scores":{"smiles":"Cc1ccccc1C1COCC1C(O)(O)Nn1cnnc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4087,"sdf_info":"6WOJ_0_D_β-1HJZ_0_B_α\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.5430 20.8420 -8.4720 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8340 19.7700 -7.6160 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3290 18.9660 -6.3820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8880 21.9740 -7.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3380 20.9520 -7.3790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3860 18.6610 -8.6890 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3110 22.2250 -7.6920 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2810 17.9520 -5.7010 P 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6410 22.6890 -9.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7310 23.2430 -6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0390 16.8310 -5.6390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5550 18.9520 -4.4510 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3750 17.9090 -6.8850 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0790 23.1110 -9.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1880 23.6190 -6.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3970 24.0740 -8.2580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 2 5 1 0\n 2 6 1 0\n 4 7 1 0\n 3 8 1 0\n 7 9 1 0\n 7 10 1 0\n 8 11 1 0\n 8 12 1 0\n 8 13 1 0\n 9 14 1 0\n 10 15 1 0\n 14 16 1 0\n 15 16 1 0\nM CHG 2 5 -1 12 -1\nM END\n","name":"6WOJ_0_D_β-1HJZ_0_B_α","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)OCN1CCOCC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5907,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.136978,"runtime":36.275613,"comRMSD":0.594759,"∆∆G":-10.779743,"N_constrained_atoms":16,"LE":-0.673734,"%Rank":5.878567,"∆G_bound":-9.642765,"N_hits":2,"N_unconstrained_atoms":0,"_id":4087},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)OCN1CCOCC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4088,"sdf_info":"6mea_B_0_B_β-2BFQ_1_A_β\n RDKit 3D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n -1.5290 20.3230 -8.0160 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0970 19.7330 -7.6230 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2830 18.8770 -6.3330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9850 20.7600 -7.5920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1180 18.6200 -8.7550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5850 18.1440 -5.8500 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0670 16.8000 -5.1750 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6190 17.9350 -6.8910 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0350 19.0500 -4.6340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 0\nM END\n","name":"6mea_B_0_B_β-2BFQ_1_A_β","smiles":"O=P(O)(O)OP(=O)(O)O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5896,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.687887,"runtime":28.785419,"comRMSD":0.560371,"∆∆G":-9.057177,"N_constrained_atoms":9,"LE":-1.006353,"%Rank":5.900021,"∆G_bound":-8.36929,"N_hits":2,"N_unconstrained_atoms":0,"_id":4088},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4089,"sdf_info":"x0548_0_B_α-x0600_0_A_α\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n -6.1670 34.5240 8.8240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6180 34.6490 8.6680 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3630 34.4790 9.9530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1520 35.5000 7.6810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0480 33.1700 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4160 36.3020 6.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6290 35.5490 7.5380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2660 32.2330 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0930 37.1620 5.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.2480 36.1040 6.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9460 30.8220 10.6230 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4080 36.6670 5.4050 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.7670 38.3430 5.3840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6470 39.3160 5.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8550 29.9140 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9460 37.7620 4.5790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9720 38.6250 4.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0220 39.5370 6.7520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -11.1280 30.3160 10.8120 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7130 28.4150 10.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9680 40.2320 7.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7880 40.3260 6.6240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.8830 27.7250 10.8310 O 0 0 0 0 0 0 0 0 0 0 0 0\n -10.9330 27.4090 12.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.9780 26.5710 12.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0270 27.8650 13.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.1220 26.1880 13.8690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1630 27.4850 14.4310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.2090 26.6480 14.8280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.3080 26.2780 16.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.5350 25.5540 16.7560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3980 26.5740 17.0460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 3 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 6 9 1 0\n 7 10 2 0\n 8 11 1 0\n 9 12 1 0\n 12 10 1 1\n 9 13 2 0\n 13 14 1 0\n 11 15 2 3\n 12 16 1 0\n 13 17 1 0\n 16 17 2 0\n 14 18 1 0\n 15 19 1 0\n 15 20 1 0\n 18 21 1 0\n 18 22 1 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\n 29 30 1 0\n 30 31 1 0\n 30 32 2 0\nM END\n","name":"x0548_0_B_α-x0600_0_A_α","smiles":"CC(=O)c1ccc(OCC(O)=NCCCN(C)C2=CC3=C(CN(C)C)C=N[C@@H]3C=C2)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5435,"computed_set":"netFPt9","computed_inspirations":[27384,27391],"numerical_scores":{"∆G_unbound":0.934261,"runtime":55.972573,"comRMSD":0.317029,"∆∆G":-6.115443,"N_constrained_atoms":29,"LE":-0.191108,"%Rank":5.921476,"∆G_bound":-5.181181,"N_hits":2,"N_unconstrained_atoms":3,"_id":4089},"text_scores":{"smiles":"CC(=O)c1ccc(OCC(O)=NCCCN(C)C2=CC3=C(CN(C)C)C=NC3C=C2)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4090,"sdf_info":"x0253_0_A_α-x0438_0_A_α\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 0.4480 11.9580 -5.3850 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0120 11.7400 -6.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1270 12.1750 -6.7770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3780 12.2760 -4.3200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6980 12.2780 -2.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3050 10.9120 -7.6390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7800 13.3220 -2.2330 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0300 11.1560 -2.6390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8680 10.2040 -7.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8230 10.8140 -8.9380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1110 13.3840 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4860 9.3990 -8.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2070 10.0250 -9.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7230 8.6310 -7.9330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5640 14.7430 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9450 9.3130 -9.5810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5420 14.8430 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0180 14.9020 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5220 15.2960 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9080 14.5340 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2840 14.5500 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9030 15.3240 -1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3260 14.2230 1.5530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7510 14.9380 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1230 14.8280 -0.4070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4250 14.3870 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8080 14.1370 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4140 15.3490 2.5130 S 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1860 15.4990 3.7960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5800 14.7520 3.1450 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5730 16.6150 1.8390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 4 5 1 0\n 2 6 1 0\n 5 7 2 3\n 5 8 1 0\n 6 9 2 0\n 6 10 1 0\n 7 11 1 0\n 9 12 1 0\n 10 13 2 0\n 12 14 1 0\n 11 15 1 0\n 12 16 2 0\n 13 16 1 0\n 15 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 2 0\n 19 22 1 0\n 21 23 1 0\n 21 24 1 0\n 22 24 2 0\n 24 25 1 0\n 23 26 2 0\n 25 26 1 0\n 26 27 1 0\n 28 27 1 0\n 28 29 1 0\n 28 30 2 0\n 28 31 2 0\nM END\n","name":"x0253_0_A_α-x0438_0_A_α","smiles":"Cc1cccc(C(=O)NCC(O)=NCCCc2ccc3[nH]c(CS(C)(=O)=O)nc3c2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5423,"computed_set":"netFPt9","computed_inspirations":[27364,27377],"numerical_scores":{"∆G_unbound":1.986557,"runtime":38.267608,"comRMSD":0.35017,"∆∆G":-9.317594,"N_constrained_atoms":28,"LE":-0.300568,"%Rank":5.942931,"∆G_bound":-7.331036,"N_hits":2,"N_unconstrained_atoms":3,"_id":4090},"text_scores":{"smiles":"Cc1cccc(C(=O)NCC(O)=NCCCc2ccc3[nH]c(CS(C)(=O)=O)nc3c2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4091,"sdf_info":"5CB5_0_J_γ-6MEA_0_A_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -0.3600 12.4650 -3.8470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8110 13.7750 -3.9280 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3560 14.6360 -2.7490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2300 14.5010 -5.1030 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1280 14.1790 -5.1980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0920 15.8380 -3.3310 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4950 15.8560 -4.5750 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1310 17.0910 -5.3910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5300 18.1080 -5.6170 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9300 19.3920 -6.1790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5020 18.0400 -7.0100 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0500 19.0230 -4.4340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1710 19.6760 -7.5430 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3950 20.3640 -8.1630 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6700 21.1120 -7.7470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0720 18.5160 -8.7010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\nM CHG 2 11 -1 15 -1\nM END\n","name":"5CB5_0_J_γ-6MEA_0_A_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5888,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.683631,"runtime":33.355979,"comRMSD":0.52001,"∆∆G":-8.294469,"N_constrained_atoms":16,"LE":-0.518404,"%Rank":5.964385,"∆G_bound":-7.610837,"N_hits":2,"N_unconstrained_atoms":0,"_id":4091},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4092,"sdf_info":"2FAV_0_B_β-5CB5_0_E_γ\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.2490 20.9990 -8.2320 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3490 19.6840 -7.7810 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2760 19.2270 -6.2080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8650 20.5960 -7.5840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2570 18.7090 -8.8710 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4090 18.1410 -5.8870 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3910 16.9320 -5.9010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7870 17.6890 -4.3780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4410 17.5840 -6.9900 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0470 16.0300 -4.8680 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9450 16.0750 -3.8060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1010 14.5850 -5.2320 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2140 13.9690 -4.6230 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0070 14.7920 -3.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1120 13.9780 -4.5280 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8890 12.6360 -4.3390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 1 0\n 6 9 1 0\n 10 7 1 6\n 10 11 1 0\n 10 12 1 0\n 12 13 1 1\n 11 14 1 0\n 12 15 1 0\n 14 15 1 0\n 15 16 1 1\nM CHG 2 4 -1 8 -1\nM END\n","name":"2FAV_0_B_β-5CB5_0_E_γ","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)O[C@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5908,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.160673,"runtime":23.170828,"comRMSD":0.475303,"∆∆G":-6.854427,"N_constrained_atoms":16,"LE":-0.428402,"%Rank":5.98584,"∆G_bound":-5.693754,"N_hits":2,"N_unconstrained_atoms":0,"_id":4092},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)OC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4093,"sdf_info":"6mea_B_0_B_β-2BFQ_1_A_γ\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.6890 20.5280 -8.1800 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2890 19.9370 -7.7190 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5430 19.3810 -6.2720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8190 20.9160 -7.7780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1140 18.6850 -8.6970 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3960 18.1230 -5.8830 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2980 17.0160 -5.5100 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5280 17.7440 -6.7740 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8650 18.6430 -4.4470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6740 16.0050 -4.6060 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0680 16.0720 -3.3110 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3540 14.5710 -5.0070 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0390 14.2000 -4.9460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4420 14.8190 -2.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0300 13.9580 -3.8150 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7280 12.5860 -3.7130 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 1\n 10 7 1 6\n 10 11 1 0\n 10 12 1 0\n 12 13 1 1\n 11 14 1 0\n 12 15 1 0\n 14 15 1 0\n 15 16 1 1\nM END\n","name":"6mea_B_0_B_β-2BFQ_1_A_γ","smiles":"O=P(O)(O)O[P@](=O)(O)O[C@@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5898,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.157846,"runtime":31.603598,"comRMSD":0.56238,"∆∆G":-9.633007,"N_constrained_atoms":16,"LE":-0.602063,"%Rank":6.007295,"∆G_bound":-8.475161,"N_hits":2,"N_unconstrained_atoms":0,"_id":4093},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4094,"sdf_info":"x0626_0_A_α-x0465_0_A_α\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n -4.9170 14.8800 1.4800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0960 14.7040 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1330 14.8540 -0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6840 14.8200 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3340 14.3390 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4960 14.7010 1.4870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7390 14.9130 -0.7850 S 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6120 14.6160 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0440 14.7790 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5500 14.6810 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1030 14.5610 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6030 14.4210 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1870 13.1460 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3900 13.3940 -2.6840 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5540 12.4380 -3.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7850 12.5350 -4.9740 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5330 11.1850 -2.9720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1930 13.0750 -5.1080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6740 11.2990 -5.6430 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5180 10.6570 -5.7960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7220 9.5760 -6.6480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5900 11.1320 -5.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2780 9.0910 -7.3990 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9670 8.9640 -6.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8480 10.5220 -5.1280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0330 9.4380 -5.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 7 9 1 0\n 6 10 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 2 3\n 15 16 1 0\n 15 17 1 0\n 16 18 1 1\n 16 19 1 0\n 19 20 1 0\n 20 21 2 0\n 20 22 1 0\n 21 23 1 0\n 21 24 1 0\n 22 25 2 0\n 24 26 2 0\n 25 26 1 0\nM END\n","name":"x0626_0_A_α-x0465_0_A_α","smiles":"CCC(=O)Nc1nc(CCCN=C(O)[C@@H](C)Oc2ccccc2F)cs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5437,"computed_set":"netFPt9","computed_inspirations":[27378,27392],"numerical_scores":{"∆G_unbound":0.642958,"runtime":48.600581,"comRMSD":0.359707,"∆∆G":-8.064091,"N_constrained_atoms":24,"LE":-0.310157,"%Rank":6.028749,"∆G_bound":-7.421133,"N_hits":2,"N_unconstrained_atoms":2,"_id":4094},"text_scores":{"smiles":"CCC(=O)Nc1nc(CCCN=C(O)[C@@H](C)Oc2ccccc2F)cs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4095,"sdf_info":"x0895_1_A_α-x0104_0_A_α\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -1.6900 14.7330 1.5530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7920 14.7240 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0930 14.6130 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0050 14.8090 1.6370 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5110 14.9550 -0.5110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0310 14.8310 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2540 14.7390 1.1580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4450 14.6170 2.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8580 15.0050 3.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8910 15.0100 4.4920 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7790 15.2640 2.3270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0270 15.0560 5.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2000 15.1870 6.6470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5140 14.9290 4.4590 S 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5800 15.1790 7.0140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.4070 15.0440 5.9200 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 5 6 1 0\n 6 7 2 3\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 9 11 2 0\n 10 12 1 0\n 12 13 2 0\n 12 14 1 0\n 13 15 1 0\n 14 16 1 0\n 15 16 2 0\nM END\n","name":"x0895_1_A_α-x0104_0_A_α","smiles":"O=C1CNC(=NCC(=O)Nc2cccs2)N1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5555,"computed_set":"netFPt9","computed_inspirations":[27354,27425],"numerical_scores":{"∆G_unbound":1.428984,"runtime":29.901279,"comRMSD":0.265496,"∆∆G":-6.196454,"N_constrained_atoms":15,"LE":-0.387278,"%Rank":6.050204,"∆G_bound":-4.76747,"N_hits":2,"N_unconstrained_atoms":1,"_id":4095},"text_scores":{"smiles":"O=C1CNC(=NCC(=O)Nc2cccs2)N1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4096,"sdf_info":"x0631_0_A_β-x0159_0_B_β\n RDKit 3D\n\n 18 20 0 0 0 0 0 0 0 0999 V2000\n -0.0070 8.2760 -7.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4260 8.1130 -7.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3740 9.2680 -7.4220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7940 9.3500 -7.7560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6430 9.4480 -9.2110 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3760 10.6150 -7.2530 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6120 8.6340 -9.8750 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8830 10.8940 -9.4360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0660 11.5020 -8.1130 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2640 9.0940 -10.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9480 10.2570 -11.6780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2830 8.4960 -11.5820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8210 10.4070 -12.7360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6420 9.2900 -12.6500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9650 11.3880 -13.7260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6690 9.1150 -13.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9990 11.1980 -14.6560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8370 10.0800 -14.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 4 5 1 0\n 4 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 9 1 0\n 8 9 1 0\n 7 10 1 0\n 10 11 1 0\n 10 12 2 0\n 11 13 1 0\n 12 14 1 0\n 13 14 2 0\n 13 15 1 0\n 14 16 1 0\n 15 17 2 0\n 16 18 2 0\n 17 18 1 0\nM END\n","name":"x0631_0_A_β-x0159_0_B_β","smiles":"CCCN1NNCN1Nc1nc2ccccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5779,"computed_set":"netFPt9","computed_inspirations":[27359,27394],"numerical_scores":{"∆G_unbound":0.471545,"runtime":45.852035,"comRMSD":0.397102,"∆∆G":-3.222823,"N_constrained_atoms":18,"LE":-0.179046,"%Rank":6.071658,"∆G_bound":-2.751279,"N_hits":2,"N_unconstrained_atoms":0,"_id":4096},"text_scores":{"smiles":"CCCN1NNCN1Nc1nc2ccccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4097,"sdf_info":"x0837_0_A_α-x0104_0_A_α\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -7.7250 14.6440 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5060 14.7590 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8470 14.9870 1.3520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6510 14.6630 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4470 14.5910 2.6340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4840 15.2580 1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3290 14.8770 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1540 14.7210 -2.6720 I 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8650 15.0390 3.0420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7310 15.2110 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9260 15.0710 4.4350 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7560 15.3120 2.2350 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0620 15.0920 5.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2240 15.2030 6.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5520 14.9570 4.4130 S 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6020 15.1760 6.9750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.4320 15.0450 5.8840 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 3 6 1 0\n 4 7 2 0\n 7 8 1 0\n 5 9 1 0\n 6 10 2 0\n 7 10 1 0\n 9 11 1 0\n 9 12 2 0\n 11 13 1 0\n 13 14 2 0\n 13 15 1 0\n 14 16 1 0\n 15 17 1 0\n 16 17 2 0\nM END\n","name":"x0837_0_A_α-x0104_0_A_α","smiles":"O=C(Cn1ccc(I)cc1=O)Nc1cccs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5580,"computed_set":"netFPt9","computed_inspirations":[27354,27419],"numerical_scores":{"∆G_unbound":1.23472,"runtime":30.614761,"comRMSD":0.271943,"∆∆G":-5.571937,"N_constrained_atoms":16,"LE":-0.327761,"%Rank":6.093113,"∆G_bound":-4.337217,"N_hits":2,"N_unconstrained_atoms":1,"_id":4097},"text_scores":{"smiles":"O=C(Cn1ccc(I)cc1=O)Nc1cccs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4098,"sdf_info":"x0628_0_A_α-x0905_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -0.8230 9.0020 -7.1590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9050 10.2460 -6.3730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0060 10.5980 -5.6410 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0970 11.1230 -6.3210 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3960 12.0750 -5.5100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6780 11.7600 -5.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5840 12.5590 -4.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4300 13.2270 -5.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5710 12.9610 -4.2210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9790 13.2680 -2.9790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1210 12.2450 -2.9750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5100 14.7000 -2.7000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6690 11.1140 -2.8940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2520 12.9890 -1.8680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4640 14.8540 -1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9900 14.9200 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8480 14.9310 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8980 15.0490 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6540 15.0550 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0060 15.1240 -0.7370 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2340 15.1140 0.6630 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 6 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 1 0\n 7 10 1 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 12 15 1 0\n 15 16 2 0\n 15 17 1 0\n 16 18 1 0\n 17 19 2 0\n 19 20 1 0\n 18 21 2 0\n 19 21 1 0\nM END\n","name":"x0628_0_A_α-x0905_0_A_α","smiles":"Cc1nc(CCCc2ccnc(O)c2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5442,"computed_set":"netFPt9","computed_inspirations":[27393,27429],"numerical_scores":{"∆G_unbound":4.557846,"runtime":32.733802,"comRMSD":0.232698,"∆∆G":-7.001548,"N_constrained_atoms":19,"LE":-0.333407,"%Rank":6.114568,"∆G_bound":-2.443702,"N_hits":2,"N_unconstrained_atoms":2,"_id":4098},"text_scores":{"smiles":"Cc1nc(CCCc2ccnc(O)c2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4099,"sdf_info":"5cb5_B_0_B_γ-3ew5_B_0_B_α\n RDKit 3D\n\n 19 19 0 0 0 0 0 0 0 0999 V2000\n -0.5590 12.4350 -3.9420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9180 13.8080 -4.0030 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4760 14.6080 -2.7810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1780 14.5220 -5.1130 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2030 14.1170 -5.0530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0090 15.8890 -3.2530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3940 15.9540 -4.6330 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2160 17.1540 -5.3670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8280 17.9920 -6.1080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4040 19.3190 -6.2660 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1960 19.8780 -7.7460 P 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4850 20.8340 -7.9560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0750 18.8360 -8.7790 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0160 20.9150 -7.5580 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5140 20.8170 -6.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6870 21.7820 -7.2550 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.0730 21.1580 -7.0760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6500 22.2490 -8.6060 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7140 21.6040 -5.8760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 13 2 0\n 11 14 1 1\n 12 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 1 6\n 17 19 1 0\nM END\n","name":"5cb5_B_0_B_γ-3ew5_B_0_B_α","smiles":"O=[P@](O)(OCC[C@@H]1OC[C@H](O)[C@@H]1O)OC[C@@H](O)CO","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5909,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":2.294943,"runtime":31.277068,"comRMSD":0.51228,"∆∆G":-13.002555,"N_constrained_atoms":18,"LE":-0.684345,"%Rank":6.136022,"∆G_bound":-10.707612,"N_hits":2,"N_unconstrained_atoms":1,"_id":4099},"text_scores":{"smiles":"O=P(O)(OCCC1OCC(O)C1O)OC[C@@H](O)CO","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4100,"sdf_info":"5CB5_0_C_γ-5dus_0_A_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.4160 12.6480 -3.8690 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3520 13.5710 -3.7620 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5810 14.6360 -2.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1260 14.3740 -5.0410 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2840 14.3190 -5.2800 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1560 15.8750 -3.2620 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5970 15.7640 -4.6150 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0840 16.9700 -5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3940 18.1170 -5.8150 P 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7170 19.4170 -6.3510 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4790 17.5360 -6.6730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9250 18.6960 -4.4400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1910 19.9440 -7.7100 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5100 20.6150 -8.2990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9980 20.8400 -7.6540 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0650 18.6790 -8.6910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 2 0\n 9 12 1 1\n 10 13 1 0\n 13 14 1 0\n 13 15 2 0\n 13 16 1 0\nM END\n","name":"5CB5_0_C_γ-5dus_0_A_β","smiles":"O=P(O)(O)O[P@](=O)(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5890,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.057928,"runtime":29.774173,"comRMSD":0.600712,"∆∆G":-10.734775,"N_constrained_atoms":16,"LE":-0.670923,"%Rank":6.157477,"∆G_bound":-9.676847,"N_hits":2,"N_unconstrained_atoms":0,"_id":4100},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4101,"sdf_info":"x0465_0_A_α-x0438_0_A_α\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 2.0780 13.0290 -4.2490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6900 12.3770 -4.1620 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5250 11.5070 -5.2920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5490 11.6240 -2.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3930 12.1150 -1.6100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5730 10.2690 -2.8350 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6590 10.8510 -5.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2930 13.5180 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6940 9.9000 -6.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8260 11.0540 -4.7670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3820 9.6530 -7.3050 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7380 13.5770 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8480 9.1780 -6.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9870 10.3290 -5.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4540 14.8980 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 9.3920 -6.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9730 14.9090 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5730 15.3130 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8060 14.5140 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2070 14.5220 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9620 15.3300 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2180 14.1750 1.5230 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7440 14.9230 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1070 14.8050 -0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3500 14.3410 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7130 14.0620 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3310 15.3130 2.5340 S 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1010 15.5070 3.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5440 14.7890 3.1440 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4290 16.5440 1.7810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 4 6 1 0\n 3 7 1 0\n 5 8 1 0\n 7 9 2 0\n 7 10 1 0\n 9 11 1 0\n 8 12 1 0\n 9 13 1 0\n 10 14 2 0\n 12 15 1 0\n 13 16 2 0\n 14 16 1 0\n 15 17 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 2 0\n 18 21 1 0\n 20 22 1 0\n 20 23 1 0\n 21 23 2 0\n 23 24 1 0\n 22 25 2 0\n 24 25 1 0\n 25 26 1 0\n 27 26 1 0\n 27 28 1 0\n 27 29 2 0\n 27 30 2 0\nM END\n","name":"x0465_0_A_α-x0438_0_A_α","smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCCc1ccc2[nH]c(CS(C)(=O)=O)nc2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5421,"computed_set":"netFPt9","computed_inspirations":[27377,27378],"numerical_scores":{"∆G_unbound":3.110494,"runtime":42.561491,"comRMSD":0.363508,"∆∆G":-10.821739,"N_constrained_atoms":27,"LE":-0.360725,"%Rank":6.178932,"∆G_bound":-7.711245,"N_hits":2,"N_unconstrained_atoms":3,"_id":4101},"text_scores":{"smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCCc1ccc2[nH]c(CS(C)(=O)=O)nc2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4102,"sdf_info":"x0371_0_A_β-x0104_0_A_α\n RDKit 3D\n\n 17 19 0 0 0 0 0 0 0 0999 V2000\n -7.9910 14.4380 2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5370 14.8330 3.3700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0400 14.8070 4.6580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0740 14.6410 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7670 14.6040 1.4850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1550 14.8730 -0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9620 14.8220 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8360 14.9900 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2650 14.9340 5.2320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5750 14.8800 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3000 15.2390 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4250 15.1310 6.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7990 14.8770 4.4570 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0650 15.1220 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9030 15.3030 -2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7850 15.2320 6.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.6400 15.1090 5.9290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 3\n 2 3 1 0\n 1 4 1 0\n 4 5 1 0\n 4 6 2 0\n 5 7 1 0\n 6 8 1 0\n 7 8 2 0\n 3 9 1 0\n 7 10 1 0\n 8 11 1 0\n 9 12 2 0\n 9 13 1 0\n 10 14 2 0\n 11 15 2 0\n 14 15 1 0\n 12 16 1 0\n 13 17 1 0\n 16 17 2 0\nM END\n","name":"x0371_0_A_β-x0104_0_A_α","smiles":"C(=Cc1nc2ccccc2[nH]1)Nc1cccs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5780,"computed_set":"netFPt9","computed_inspirations":[27354,27371],"numerical_scores":{"∆G_unbound":0.282314,"runtime":31.111869,"comRMSD":0.427522,"∆∆G":-4.726757,"N_constrained_atoms":17,"LE":-0.278045,"%Rank":6.200386,"∆G_bound":-4.444444,"N_hits":2,"N_unconstrained_atoms":0,"_id":4102},"text_scores":{"smiles":"C(=Cc1nc2ccccc2[nH]1)Nc1cccs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4103,"sdf_info":"x0852_0_B_α-x0910_1_A_α\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -9.6580 17.7560 7.2840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4210 17.2430 6.2660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2170 16.5620 5.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3040 15.5070 4.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9630 16.9680 3.9140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5690 15.1080 5.9850 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1510 14.8620 3.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8120 16.3240 2.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.8710 16.9440 1.2330 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9070 15.2630 2.5430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7180 14.5370 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4110 13.9180 1.2160 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4450 14.5980 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5790 15.0090 -0.7260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2760 14.9820 1.0160 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4840 15.6700 -1.1420 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7240 15.6270 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 2 0\n 8 9 1 0\n 7 10 2 0\n 8 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 15 2 0\n 14 16 1 0\n 15 17 1 0\n 16 17 2 0\nM END\n","name":"x0852_0_B_α-x0910_1_A_α","smiles":"N#Cc1cc(Br)c(CNc2ncn[nH]2)cc1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5583,"computed_set":"netFPt9","computed_inspirations":[27422,27431],"numerical_scores":{"∆G_unbound":0.294023,"runtime":29.686498,"comRMSD":0.250084,"∆∆G":-4.767218,"N_constrained_atoms":16,"LE":-0.280425,"%Rank":6.221841,"∆G_bound":-4.473195,"N_hits":2,"N_unconstrained_atoms":1,"_id":4103},"text_scores":{"smiles":"N#Cc1cc(Br)c(CNc2ncn[nH]2)cc1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4104,"sdf_info":"x0662_0_A_β-x0950_0_A_α\n RDKit 3D\n\n 15 15 0 0 0 0 0 0 0 0999 V2000\n 1.5890 10.3530 -10.4300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6340 10.2210 -9.4200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4450 9.3520 -9.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7400 10.9610 -8.2390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2000 10.8600 -7.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4010 9.2330 -8.5590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0860 11.6410 -5.9480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2850 9.9850 -7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0010 11.7680 -5.1560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1670 12.1590 -5.8050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5470 12.7260 -4.5280 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0430 12.4970 -4.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8680 12.0970 -3.3050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3830 10.9840 -3.2030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8550 12.9300 -2.2410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 8 2 0\n 7 9 2 0\n 7 10 1 0\n 10 11 1 0\n 11 12 1 1\n 11 13 1 0\n 13 14 2 0\n 13 15 1 0\nM END\n","name":"x0662_0_A_β-x0950_0_A_α","smiles":"C[C@@H](OC(=O)c1cccc(N)c1)C(=O)O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5781,"computed_set":"netFPt9","computed_inspirations":[27396,30187],"numerical_scores":{"∆G_unbound":0.947373,"runtime":29.081698,"comRMSD":0.351904,"∆∆G":-3.285713,"N_constrained_atoms":15,"LE":-0.219048,"%Rank":6.243295,"∆G_bound":-2.33834,"N_hits":2,"N_unconstrained_atoms":0,"_id":4104},"text_scores":{"smiles":"C[C@H](OC(=O)c1cccc(N)c1)C(=O)O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4105,"sdf_info":"1hjz_B_0_B_α-5CMS_0_F_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n 1.0090 21.1490 -7.8280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1540 20.2640 -7.8700 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0590 19.1160 -8.7720 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5980 19.8260 -6.5520 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5380 21.2710 -8.4800 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0440 22.1660 -7.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3600 21.9340 -9.8910 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4870 22.4620 -7.4450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6310 22.2000 -10.5500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4650 23.2040 -10.0710 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4780 23.2690 -11.1280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8970 22.6280 -8.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7980 23.6670 -6.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6000 23.5130 -11.0860 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4770 24.2550 -10.3830 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8650 24.1220 -10.8500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9400 25.2790 -11.2490 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3400 23.1220 -9.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2480 24.0400 -6.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5970 24.2800 -8.2190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 2 0\n 2 4 1 0\n 2 5 1 0\n 5 6 1 1\n 5 7 1 0\n 6 8 1 0\n 7 9 1 1\n 7 10 1 0\n 10 11 1 6\n 8 12 1 0\n 8 13 1 0\n 9 14 1 0\n 10 15 1 0\n 14 15 1 0\n 14 16 1 1\n 15 17 1 6\n 12 18 1 0\n 13 19 1 0\n 18 20 1 0\n 19 20 1 0\nM CHG 1 4 -1\nM END\n","name":"1hjz_B_0_B_α-5CMS_0_F_α","smiles":"O=S(=O)([O-])[C@@H](CN1CCOCC1)[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5910,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.91821,"runtime":35.795977,"comRMSD":0.525761,"∆∆G":-7.035583,"N_constrained_atoms":20,"LE":-0.351779,"%Rank":6.26475,"∆G_bound":-5.117373,"N_hits":2,"N_unconstrained_atoms":0,"_id":4105},"text_scores":{"smiles":"O=S(=O)([O-])C(CN1CCOCC1)C1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4106,"sdf_info":"5cb5_B_0_B_γ-5DUS_0_A_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -0.5610 12.4930 -3.9260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8960 13.8380 -3.9260 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2720 14.6210 -2.7710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3310 14.5450 -5.1100 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9960 14.1440 -5.2590 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1770 15.8300 -3.3480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4940 15.9010 -4.5530 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1390 17.1320 -5.3840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5500 18.1290 -5.6220 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9670 19.4170 -6.1880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5130 18.0230 -7.0140 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1000 19.0540 -4.4570 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1810 19.6900 -7.5410 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3930 20.3950 -8.1680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6860 21.1130 -7.7360 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0780 18.5290 -8.6980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\nM CHG 2 11 -1 15 -1\nM END\n","name":"5cb5_B_0_B_γ-5DUS_0_A_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5888,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.683631,"runtime":28.194224,"comRMSD":0.524979,"∆∆G":-8.241298,"N_constrained_atoms":16,"LE":-0.515081,"%Rank":6.286205,"∆G_bound":-7.557666,"N_hits":2,"N_unconstrained_atoms":0,"_id":4106},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4107,"sdf_info":"5CMS_0_E_δ-x0282_0_A_α\n RDKit 3D\n\n 17 19 0 0 0 0 0 0 0 0999 V2000\n -2.9830 14.1740 2.5070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1460 14.7050 0.6880 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7990 14.6590 -0.4670 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4960 15.5640 0.7790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1900 13.3760 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6210 15.4540 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1310 13.4980 -0.6960 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.4340 15.1110 -1.7220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3670 14.8070 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4070 13.3290 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9130 15.1680 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1770 13.4010 -2.1120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4850 13.9180 -2.4620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1590 13.9730 -0.2040 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4600 13.7700 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7950 13.6880 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6340 14.5930 0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 2 6 1 0\n 3 7 1 0\n 3 8 1 6\n 4 9 1 0\n 5 10 1 0\n 6 11 1 0\n 7 12 1 6\n 8 13 1 0\n 12 13 1 0\n 7 14 1 0\n 9 14 1 0\n 10 15 1 0\n 11 15 1 0\n 15 16 1 0\n 16 17 1 0\nM END\n","name":"5CMS_0_E_δ-x0282_0_A_α","smiles":"N[SH]12(CCC(CO)CC1)NCN[C@@H]1NCN[C@H]12","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5782,"computed_set":"netFPt9","computed_inspirations":[27366],"numerical_scores":{"∆G_unbound":0.825995,"runtime":29.109094,"comRMSD":0.304086,"∆∆G":-0.46853,"N_constrained_atoms":17,"LE":-0.027561,"%Rank":6.307659,"∆G_bound":0.357465,"N_hits":2,"N_unconstrained_atoms":0,"_id":4107},"text_scores":{"smiles":"N[SH]12(CCC(CO)CC1)NCNC1NCNC12","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4108,"sdf_info":"x0737_0_B_α-x0423_0_B_α\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 15.6150 15.8250 11.8040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 16.3230 16.9340 12.4080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3300 17.9140 13.0260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.0660 14.5200 11.7930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2520 14.2020 11.7990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9230 13.5110 11.7670 C 0 0 2 0 0 0 0 0 0 0 0 0\n 14.8900 18.9660 12.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3960 13.3040 13.1780 C 0 0 2 0 0 0 0 0 0 0 0 0\n 15.2860 12.1660 11.1610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.4890 13.2700 14.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4840 12.0980 13.2990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9980 11.4130 10.9430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6560 19.6860 12.4130 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9860 12.5180 13.9090 S 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4870 10.9730 12.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6120 19.1590 13.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6730 21.0950 12.1930 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0350 13.9530 14.0780 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6350 11.5940 14.9610 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0600 12.1690 12.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9880 19.8100 14.1320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1250 21.9240 13.2900 C 0 0 2 0 0 0 0 0 0 0 0 0\n 14.0960 22.9740 13.6120 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4190 21.1940 14.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4850 24.1500 14.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9000 23.3930 12.4580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5640 24.9840 14.9500 C 0 0 2 0 0 0 0 0 0 0 0 0\n 15.9840 24.3760 12.9190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3930 26.4350 14.7950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9630 24.5880 14.4330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1150 26.8950 15.3250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 4 5 2 0\n 6 4 1 1\n 3 7 1 0\n 6 8 1 0\n 6 9 1 0\n 8 10 1 1\n 8 11 1 0\n 9 12 1 0\n 7 13 1 0\n 11 14 1 0\n 11 15 1 0\n 12 15 1 0\n 13 16 1 0\n 13 17 1 0\n 14 18 2 0\n 14 19 2 0\n 14 20 1 0\n 16 21 2 0\n 17 22 1 0\n 22 23 1 1\n 21 24 1 0\n 22 24 1 0\n 23 25 1 0\n 23 26 1 0\n 25 27 1 0\n 26 28 1 0\n 27 29 1 6\n 27 30 1 0\n 28 30 1 0\n 29 31 1 0\nM END\n","name":"x0737_0_B_α-x0423_0_B_α","smiles":"CN[C@@H]1CCCN([C@@H]2CC=CN(CCCNC(=O)[C@H]3CCCN(S(C)(=O)=O)[C@H]3C)N2)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5783,"computed_set":"netFPt9","computed_inspirations":[27375,27409],"numerical_scores":{"∆G_unbound":0.513065,"runtime":56.436966,"comRMSD":0.431127,"∆∆G":-6.997345,"N_constrained_atoms":29,"LE":-0.225721,"%Rank":6.329114,"∆G_bound":-6.48428,"N_hits":2,"N_unconstrained_atoms":2,"_id":4108},"text_scores":{"smiles":"CNC1CCCN(C2CC=CN(CCCNC(=O)C3CCCN(S(C)(=O)=O)C3C)N2)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4109,"sdf_info":"x0933_0_A_α-x0685_1_A_α\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n -6.0900 14.7360 1.6830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1240 15.1830 0.7410 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8840 15.1490 1.4310 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1860 14.2070 -0.2580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3900 14.7200 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7490 14.6400 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9290 14.6480 -0.9070 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1910 13.5050 -1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8630 13.0810 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2020 13.3800 -1.8800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7450 12.2380 -2.8670 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1150 12.5030 -4.5250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3350 12.3290 -3.0170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3000 10.7510 -2.3960 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3200 12.0120 -4.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4370 10.5570 -4.9170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3900 10.0280 -6.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1060 9.2750 -6.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5680 11.1510 -7.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1550 8.5400 -7.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1320 10.7530 -8.7580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0540 9.2390 -8.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 3 6 1 0\n 5 7 1 0\n 6 7 1 0\n 7 8 1 1\n 8 9 1 0\n 9 10 1 0\n 11 10 1 0\n 11 12 1 0\n 11 13 1 0\n 11 14 1 0\n 12 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 19 1 0\n 18 20 1 0\n 19 21 1 0\n 20 22 1 0\n 21 22 1 0\nM END\n","name":"x0933_0_A_α-x0685_1_A_α","smiles":"N[C@H]1NC[C@@H](CCOS(O)(O)CCNC2CCCCC2)CN1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5466,"computed_set":"netFPt9","computed_inspirations":[27440,30185],"numerical_scores":{"∆G_unbound":0.322241,"runtime":36.190848,"comRMSD":0.235774,"∆∆G":-5.73761,"N_constrained_atoms":20,"LE":-0.2608,"%Rank":6.350569,"∆G_bound":-5.415369,"N_hits":2,"N_unconstrained_atoms":2,"_id":4109},"text_scores":{"smiles":"NC1NCC(CCOS(O)(O)CCNC2CCCCC2)CN1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4110,"sdf_info":"x0805_0_A_β-x0591_0_A_α\n RDKit 3D\n\n 23 24 0 0 0 0 0 0 0 0999 V2000\n 0.2530 12.1140 -2.4890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1240 10.9100 -3.0880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1450 12.2560 -1.2820 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5920 13.2910 -3.3680 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3410 14.4850 -3.4820 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2450 13.0700 -4.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9950 14.7630 -4.7630 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2170 14.0950 -4.7150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6240 15.6030 -3.3060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5350 14.2760 -5.1550 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8370 15.4190 -4.2310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4180 12.8670 -5.4190 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0640 15.1930 -6.1410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5320 14.4490 -3.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0320 14.2430 -2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8590 14.7920 -3.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8950 14.3840 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7120 14.9330 -2.7800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2400 14.7260 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2240 14.8810 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7740 14.6680 0.8980 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3860 15.1660 -0.6470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7290 14.5030 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 2 0\n 4 1 1 6\n 4 5 1 0\n 4 6 1 0\n 5 7 1 6\n 6 8 1 0\n 5 9 1 0\n 10 7 1 0\n 8 11 1 0\n 9 11 1 0\n 10 12 2 0\n 10 13 2 0\n 10 14 1 0\n 14 15 2 0\n 14 16 1 0\n 15 17 1 0\n 16 18 2 0\n 17 19 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 22 2 0\n 21 23 1 0\nM END\n","name":"x0805_0_A_β-x0591_0_A_α","smiles":"CNC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCOC[C@@H]2C(=O)O)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5784,"computed_set":"netFPt9","computed_inspirations":[27388,27416],"numerical_scores":{"∆G_unbound":0.992094,"runtime":42.577318,"comRMSD":0.50582,"∆∆G":-4.499601,"N_constrained_atoms":23,"LE":-0.195635,"%Rank":6.372023,"∆G_bound":-3.507507,"N_hits":2,"N_unconstrained_atoms":0,"_id":4110},"text_scores":{"smiles":"CNC(=O)c1ccc(S(=O)(=O)NC2CCOCC2C(=O)O)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4111,"sdf_info":"x0969_0_A_α-x0371_0_A_α\n RDKit 3D\n\n 17 19 0 0 0 0 0 0 0 0999 V2000\n -7.1120 14.7820 2.7120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2100 15.3610 3.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1120 15.8580 2.6860 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7540 14.7880 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6570 14.6670 0.4050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4930 14.9250 0.7520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3200 15.4050 4.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0400 14.7230 -0.8190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7540 14.8780 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1890 15.0840 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8940 14.3590 5.6040 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8220 16.3910 5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6640 14.9970 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1610 15.1910 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1100 14.6720 6.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6840 15.9120 7.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4180 15.1450 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 4 5 2 0\n 4 6 1 0\n 2 7 1 0\n 5 8 1 0\n 6 9 1 0\n 8 9 2 0\n 6 10 1 0\n 7 11 1 0\n 7 12 2 0\n 9 13 1 0\n 10 14 2 0\n 11 15 1 0\n 12 16 1 0\n 15 16 2 0\n 13 17 2 0\n 14 17 1 0\nM END\n","name":"x0969_0_A_α-x0371_0_A_α","smiles":"O=C(Nc1nnc2ccccn12)c1ccco1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5785,"computed_set":"netFPt9","computed_inspirations":[27371,27452],"numerical_scores":{"∆G_unbound":0.793677,"runtime":29.065356,"comRMSD":0.469168,"∆∆G":-5.924228,"N_constrained_atoms":17,"LE":-0.348484,"%Rank":6.393478,"∆G_bound":-5.130551,"N_hits":2,"N_unconstrained_atoms":0,"_id":4111},"text_scores":{"smiles":"O=C(Nc1nnc2ccccn12)c1ccco1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4112,"sdf_info":"x0128_0_A_α-x0962_1_A_α\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -6.6910 14.6360 2.4590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8430 15.1970 3.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8500 15.5030 2.3870 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1820 14.7840 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6710 15.3680 4.3880 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1120 14.8040 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8150 14.9150 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6950 14.9560 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3960 15.0630 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4790 16.0940 5.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3430 15.0860 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1480 17.2400 4.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6580 15.7390 6.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0520 15.1860 -0.8430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9440 18.0150 5.6400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4710 16.5180 7.4620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0850 17.6360 6.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 6 8 1 0\n 7 9 2 0\n 5 10 1 0\n 8 11 2 0\n 9 11 1 0\n 10 12 2 0\n 10 13 1 0\n 9 14 1 0\n 12 15 1 0\n 13 16 2 0\n 15 17 2 0\n 16 17 1 0\nM END\n","name":"x0128_0_A_α-x0962_1_A_α","smiles":"Nc1cccc(NC(=O)Nc2cccnc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5786,"computed_set":"netFPt9","computed_inspirations":[27355,27447],"numerical_scores":{"∆G_unbound":0.398519,"runtime":29.371532,"comRMSD":0.463173,"∆∆G":-5.698799,"N_constrained_atoms":17,"LE":-0.335223,"%Rank":6.414932,"∆G_bound":-5.30028,"N_hits":2,"N_unconstrained_atoms":0,"_id":4112},"text_scores":{"smiles":"Nc1cccc(NC(=O)Nc2cccnc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4113,"sdf_info":"x0371_0_A_β-x0727_0_A_α\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n -8.2460 14.2680 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0060 14.5670 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7700 14.5750 1.4330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8970 14.8570 -0.4510 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8290 14.8830 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5550 15.0540 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4390 15.0180 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8690 15.3810 -1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7520 15.3420 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4710 15.5220 -1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2340 15.4890 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5100 14.7580 -1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1160 13.4180 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0610 12.9590 -2.3110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6480 11.9510 -3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8530 12.3080 -4.6360 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1820 10.8830 -2.7540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1020 11.4470 -5.5570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4790 13.7650 -4.8860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6910 11.1270 -6.7590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6440 11.7400 -7.1680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0780 9.9470 -7.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2200 10.3150 -8.2230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2690 8.7550 -6.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1180 9.0940 -8.0780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7680 8.5470 -6.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 3 5 1 0\n 4 6 1 0\n 5 6 2 0\n 5 7 1 0\n 6 8 1 0\n 7 9 2 0\n 8 10 2 0\n 9 10 1 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 17 2 0\n 16 18 1 0\n 16 19 1 1\n 18 20 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\n 22 24 1 0\n 23 25 1 0\n 24 26 1 0\n 25 26 1 0\nM END\n","name":"x0371_0_A_β-x0727_0_A_α","smiles":"Cc1nc2ccc(CCCOC(=O)[C@H](C)NC(=O)C3CCCC3)cc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5387,"computed_set":"netFPt9","computed_inspirations":[27371,27405],"numerical_scores":{"∆G_unbound":0.544348,"runtime":63.277822,"comRMSD":0.236624,"∆∆G":-7.983727,"N_constrained_atoms":23,"LE":-0.307066,"%Rank":6.436387,"∆G_bound":-7.439379,"N_hits":2,"N_unconstrained_atoms":3,"_id":4113},"text_scores":{"smiles":"Cc1nc2ccc(CCCOC(=O)[C@H](C)NC(=O)C3CCCC3)cc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4114,"sdf_info":"x1015_0_A_α-x0895_0_A_α\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n -1.3460 14.3500 -4.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0290 13.6100 -4.1090 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2080 12.1590 -4.0250 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4440 13.8430 -2.6920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4750 14.8850 -1.9660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2860 11.6520 -2.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8980 12.6830 -2.1820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5650 11.3750 -5.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2180 10.5130 -2.3390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0150 14.6440 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0100 11.5740 -6.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5220 10.3600 -4.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0760 15.1510 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3560 10.7830 -7.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8920 9.5660 -6.0780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3990 14.1010 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3070 9.7820 -7.3200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7690 8.8020 -8.6520 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7090 14.4260 1.9610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6980 14.6890 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0800 15.0210 1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7210 14.7180 -0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7000 15.4430 0.4970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9370 15.1250 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3110 15.1900 -1.7480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 3 8 1 0\n 6 9 2 0\n 5 10 1 0\n 8 11 2 0\n 8 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 2 0\n 13 16 1 0\n 14 17 2 0\n 15 17 1 0\n 17 18 1 0\n 16 19 1 0\n 19 20 2 3\n 20 21 1 0\n 20 22 1 0\n 21 23 1 0\n 22 24 1 0\n 23 24 1 0\n 24 25 2 0\nM END\n","name":"x1015_0_A_α-x0895_0_A_α","smiles":"C[C@H]1C(=NCCCN=C2CNC(=O)N2)NC(=O)N1c1ccc(Cl)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5378,"computed_set":"netFPt9","computed_inspirations":[27425,27454],"numerical_scores":{"∆G_unbound":2.600254,"runtime":50.49361,"comRMSD":0.246396,"∆∆G":-9.712039,"N_constrained_atoms":22,"LE":-0.388482,"%Rank":6.457842,"∆G_bound":-7.111784,"N_hits":2,"N_unconstrained_atoms":3,"_id":4114},"text_scores":{"smiles":"CC1C(=NCCCN=C2CNC(=O)N2)NC(=O)N1c1ccc(Cl)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4115,"sdf_info":"x0465_0_A_α-x0837_0_A_α\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n 2.2140 13.0600 -4.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8360 12.4680 -4.5400 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6010 11.4970 -5.4980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7940 11.9590 -3.1300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9870 12.6910 -2.1180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5140 10.6150 -2.9120 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5870 10.8250 -5.6460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2630 14.0750 -2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7000 9.7680 -6.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7350 11.0890 -4.9390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3950 9.4560 -7.3190 F 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0080 14.8690 -2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8380 9.0590 -6.7810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9280 10.3810 -5.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1340 13.8960 -2.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9520 9.3730 -6.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0100 14.8050 -2.6000 I 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2530 14.5230 -0.9110 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.6270 15.0730 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6270 15.1050 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3230 15.2360 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4090 14.8620 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6610 14.6630 0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6890 14.8700 1.3870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 4 6 1 0\n 3 7 1 0\n 5 8 1 0\n 7 9 2 0\n 7 10 1 0\n 9 11 1 0\n 8 12 1 0\n 9 13 1 0\n 10 14 2 0\n 12 15 1 0\n 13 16 2 0\n 14 16 1 0\n 15 17 1 0\n 18 17 1 6\n 18 19 1 0\n 18 20 1 0\n 19 21 2 0\n 20 22 1 0\n 22 23 2 0\n 21 24 1 0\n 22 24 1 0\nM END\n","name":"x0465_0_A_α-x0837_0_A_α","smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCCI[C@H]1C=CNC(=O)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5371,"computed_set":"netFPt9","computed_inspirations":[27378,27419],"numerical_scores":{"∆G_unbound":0.931999,"runtime":49.337992,"comRMSD":0.173487,"∆∆G":-7.436964,"N_constrained_atoms":21,"LE":-0.309873,"%Rank":6.479296,"∆G_bound":-6.504965,"N_hits":2,"N_unconstrained_atoms":3,"_id":4115},"text_scores":{"smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCCIC1C=CNC(=O)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4116,"sdf_info":"x0849_0_A_α-x0727_0_A_α\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n -3.8390 15.2170 -2.8070 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6430 15.1930 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4510 14.7760 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7080 15.5870 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3660 14.7720 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5080 15.5340 1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3460 14.3600 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3750 15.1390 1.8010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2770 14.3930 1.6830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2070 13.9430 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9490 13.4660 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2360 13.9840 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6830 13.4960 -2.6850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6370 12.2680 -3.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9440 12.4380 -4.7830 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3830 11.1880 -2.7540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1840 11.4360 -5.5300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5590 13.8370 -5.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7050 11.0910 -6.7550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6490 11.6940 -7.1990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0930 9.9230 -7.5060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2060 10.2850 -8.2360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2350 8.7310 -6.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1310 9.0930 -8.0250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7430 8.5580 -6.6570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 2 0\n 3 7 1 0\n 5 8 2 0\n 6 8 1 0\n 5 9 1 0\n 7 10 2 0\n 10 11 1 0\n 9 12 2 0\n 10 12 1 0\n 11 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 16 2 0\n 15 17 1 0\n 15 18 1 6\n 17 19 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 1 0\n 21 23 1 0\n 22 24 1 0\n 23 25 1 0\n 24 25 1 0\nM END\n","name":"x0849_0_A_α-x0727_0_A_α","smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCc1cnc2nccc(Br)c2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5678,"computed_set":"netFPt9","computed_inspirations":[27405,27421],"numerical_scores":{"∆G_unbound":1.632806,"runtime":38.119964,"comRMSD":0.474601,"∆∆G":-7.615201,"N_constrained_atoms":24,"LE":-0.304608,"%Rank":6.500751,"∆G_bound":-5.982394,"N_hits":2,"N_unconstrained_atoms":1,"_id":4116},"text_scores":{"smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCc1cnc2nccc(Br)c2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4117,"sdf_info":"6fx_7_0A_β-4IQY_0_A_α\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.8590 21.3970 -8.6390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9040 20.2730 -7.9500 P 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4480 19.9570 -6.5000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2610 21.6630 -8.4240 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6070 19.0030 -8.6940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4670 21.0590 -7.6940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8010 20.9260 -7.3290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6050 23.1540 -8.1480 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6780 18.4510 -6.0440 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4360 23.7610 -9.1640 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8120 21.7130 -6.7040 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.3310 23.1440 -6.7980 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3810 17.6480 -6.4740 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0450 18.2280 -4.6450 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7600 17.8740 -7.0540 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0420 21.5790 -7.4050 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4720 24.0200 -6.8000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 2 0\n 2 6 1 1\n 4 7 1 0\n 4 8 1 0\n 3 9 1 0\n 8 10 1 6\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 9 13 1 0\n 9 14 2 0\n 9 15 1 0\n 11 16 1 6\n 12 17 1 6\nM END\n","name":"6fx_7_0A_β-4IQY_0_A_α","smiles":"O=P(O)(O)O[P@](=O)(O)O[C@H]1O[C@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5911,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.974322,"runtime":29.718803,"comRMSD":0.664821,"∆∆G":-12.489303,"N_constrained_atoms":17,"LE":-0.734665,"%Rank":6.522206,"∆G_bound":-10.514981,"N_hits":2,"N_unconstrained_atoms":0,"_id":4117},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4118,"sdf_info":"x1012_0_A_α-x0465_0_A_α\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n -0.3210 18.3410 -4.7720 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3250 17.4530 -4.8060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4470 17.8600 -4.9500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0180 16.1440 -4.6320 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0460 15.1370 -4.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4260 15.9080 -4.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6030 14.1570 -3.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7220 15.0610 -3.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1640 13.8610 -3.4530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5010 12.5130 -3.3220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3100 11.4280 -2.8980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5640 12.6060 -2.3670 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0140 12.4390 -4.7920 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.4700 12.8630 -4.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7620 11.2140 -5.4970 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5120 10.7260 -5.6630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7130 9.6840 -6.5720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5970 11.2330 -4.9520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3220 9.1930 -7.2680 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9670 9.1360 -6.7780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8700 10.6870 -5.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0530 9.6390 -6.0640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 5 7 1 0\n 6 8 1 0\n 7 9 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 12 1 0\n 10 13 1 0\n 13 14 1 1\n 13 15 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 17 19 1 0\n 17 20 1 0\n 18 21 2 0\n 20 22 2 0\n 21 22 1 0\nM END\n","name":"x1012_0_A_α-x0465_0_A_α","smiles":"C[C@@H](Oc1ccccc1F)C(O)(O)C1CCN(C(N)=O)CC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5776,"computed_set":"netFPt9","computed_inspirations":[27378,27453],"numerical_scores":{"∆G_unbound":0.851838,"runtime":49.954185,"comRMSD":0.53925,"∆∆G":-6.38523,"N_constrained_atoms":22,"LE":-0.290238,"%Rank":6.54366,"∆G_bound":-5.533392,"N_hits":2,"N_unconstrained_atoms":0,"_id":4118},"text_scores":{"smiles":"C[C@@H](Oc1ccccc1F)C(O)(O)C1CCN(C(N)=O)CC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4119,"sdf_info":"5cms_R_17_R_β-1HJZ_0_A_α\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.4950 20.8990 -8.4930 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5930 19.8100 -7.7890 P 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2990 19.3520 -6.4610 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9300 21.9650 -7.6480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9620 20.2780 -7.4340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3500 18.5600 -8.7390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3780 22.2390 -7.7390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7190 17.8920 -6.0650 P 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1940 21.6680 -7.6550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6800 22.7060 -9.1000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7370 23.3210 -6.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3590 17.0800 -5.9940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8210 17.2360 -6.7840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9760 18.0000 -4.5130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1460 23.1060 -9.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1830 23.7790 -7.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4390 24.1890 -8.3670 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 2 5 2 3\n 2 6 1 6\n 4 7 1 0\n 3 8 1 0\n 5 9 1 0\n 7 10 1 0\n 7 11 1 0\n 8 12 1 0\n 8 13 2 0\n 8 14 1 0\n 10 15 1 0\n 11 16 1 0\n 15 17 1 0\n 16 17 1 0\nM END\n","name":"5cms_R_17_R_β-1HJZ_0_A_α","smiles":"O=P(O)(O)O[P@](O)(=NO)OCN1CCOCC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5912,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.154443,"runtime":42.671096,"comRMSD":0.672901,"∆∆G":-12.756882,"N_constrained_atoms":17,"LE":-0.750405,"%Rank":6.565115,"∆G_bound":-11.602438,"N_hits":2,"N_unconstrained_atoms":0,"_id":4119},"text_scores":{"smiles":"O=P(O)(O)OP(O)(=NO)OCN1CCOCC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4120,"sdf_info":"x0724_0_A_α-x0969_0_A_α\n RDKit 3D\n\n 14 15 0 0 0 0 0 0 0 0999 V2000\n -8.2600 13.7610 4.4470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7120 13.9430 5.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4530 14.9750 3.6650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7610 14.8210 2.3550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4030 14.8480 2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3350 14.6220 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4270 14.5410 0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2280 14.6870 0.7350 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0070 14.6740 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7930 14.7800 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9950 14.5640 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5840 14.7770 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7820 14.5620 -2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5800 14.6690 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 2 0\n 5 8 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\nM END\n","name":"x0724_0_A_α-x0969_0_A_α","smiles":"CNCc1cnn(-c2ccccc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":99,"computed_set":"netFPt9","computed_inspirations":[27404,27452],"numerical_scores":{"∆G_unbound":0.056979,"runtime":29.164938,"comRMSD":0.410567,"∆∆G":-5.152881,"N_constrained_atoms":14,"LE":-0.368063,"%Rank":6.586569,"∆G_bound":-5.095903,"N_hits":2,"N_unconstrained_atoms":0,"_id":4120},"text_scores":{"smiles":"CNCc1cnn(-c2ccccc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4121,"sdf_info":"x0471_0_A_α-x0855_0_A_α\n RDKit 3D\n\n 29 31 0 0 0 0 0 0 0 0999 V2000\n -8.8150 14.0800 2.6800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9590 14.9960 3.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2950 16.1600 3.4830 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8500 14.4960 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6760 14.4370 5.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4450 14.6320 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8930 13.6750 5.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2820 15.5540 6.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1180 14.9910 -0.4710 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3570 14.4400 1.5320 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2970 14.6720 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7450 15.0230 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8800 15.3160 -1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9160 14.5990 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5020 15.2330 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0050 14.8740 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5120 14.7650 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6140 14.6680 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1610 13.3580 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9530 13.3160 -2.3370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7560 12.2030 -3.1120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7160 11.0630 -2.6660 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5760 12.5780 -4.5610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4420 11.7210 -5.1190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3030 10.7880 -6.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7020 11.8010 -4.6340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5420 10.2340 -6.2550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3710 10.8840 -5.3350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0680 8.8820 -7.4250 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 9 1 0\n 6 10 2 0\n 10 11 1 0\n 9 12 1 0\n 11 12 2 0\n 12 13 1 0\n 11 14 1 0\n 13 15 2 0\n 14 16 2 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 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 1 0\n 24 26 1 0\n 25 27 2 0\n 26 28 2 0\n 27 28 1 0\n 27 29 1 0\nM END\n","name":"x0471_0_A_α-x0855_0_A_α","smiles":"CC(C)C(=O)NCc1nc2cc(CCCOC(=O)Cn3cc(Br)cn3)ccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5426,"computed_set":"netFPt9","computed_inspirations":[27380,27423],"numerical_scores":{"∆G_unbound":0.541231,"runtime":78.02882,"comRMSD":0.285652,"∆∆G":-6.786679,"N_constrained_atoms":26,"LE":-0.234023,"%Rank":6.608024,"∆G_bound":-6.245448,"N_hits":2,"N_unconstrained_atoms":3,"_id":4121},"text_scores":{"smiles":"CC(C)C(=O)NCc1nc2cc(CCCOC(=O)Cn3cc(Br)cn3)ccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4122,"sdf_info":"x0253_0_A_α-x0849_0_A_α\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n 0.3250 11.9120 -5.5340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0940 11.6130 -6.6150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2200 12.0610 -6.6540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7270 13.0790 -4.7930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7540 12.8260 -3.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5070 10.7260 -7.6560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9500 13.8310 -2.5340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5560 11.5450 -2.8970 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4610 9.8150 -7.2310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8710 10.7620 -9.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9650 13.5480 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0710 8.9420 -8.1370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2690 9.8930 -9.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1110 7.9720 -7.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6970 8.9900 -9.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2110 14.0180 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2570 14.0780 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3410 14.4030 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4610 14.8100 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3100 14.4760 1.7610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3910 14.8260 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6570 15.2010 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8390 15.2030 -2.7830 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4120 15.1860 1.8330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7340 15.5850 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5460 15.5520 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 4 5 1 0\n 2 6 1 0\n 5 7 2 3\n 5 8 1 0\n 6 9 2 0\n 6 10 1 0\n 7 11 1 0\n 9 12 1 0\n 10 13 2 0\n 12 14 1 0\n 12 15 2 0\n 13 15 1 0\n 11 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 2 0\n 17 20 1 0\n 19 21 1 0\n 20 21 2 0\n 19 22 1 0\n 22 23 1 0\n 21 24 1 0\n 22 25 2 0\n 24 26 2 0\n 25 26 1 0\nM END\n","name":"x0253_0_A_α-x0849_0_A_α","smiles":"Cc1cccc(C(=O)NCC(O)=NCc2cnc3nccc(Br)c3c2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5695,"computed_set":"netFPt9","computed_inspirations":[27364,27421],"numerical_scores":{"∆G_unbound":1.252921,"runtime":55.646295,"comRMSD":0.47952,"∆∆G":-7.118967,"N_constrained_atoms":25,"LE":-0.273806,"%Rank":6.629479,"∆G_bound":-5.866046,"N_hits":2,"N_unconstrained_atoms":1,"_id":4122},"text_scores":{"smiles":"Cc1cccc(C(=O)NCC(O)=NCc2cnc3nccc(Br)c3c2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4123,"sdf_info":"x0626_0_A_α-x0727_0_A_α\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n -4.9910 14.8940 1.4250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1680 14.6920 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2000 14.8140 -0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7650 14.8030 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4000 14.3340 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6010 14.6620 1.4610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7770 14.8820 -0.8360 S 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6800 14.6890 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0850 14.7040 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6420 14.6020 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2410 14.4410 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6410 14.9830 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2800 13.9040 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1460 13.9350 -2.5470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6790 12.6570 -2.8820 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8120 11.8690 -3.5330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7740 12.3300 -4.9770 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1730 10.9380 -3.0480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0430 11.3580 -5.7660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1790 13.7170 -5.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6140 10.9650 -6.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5820 11.5440 -7.3510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0190 9.7700 -7.6430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2680 10.1500 -8.3800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3430 8.6010 -6.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2870 9.0820 -8.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8560 8.6130 -6.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 7 9 1 0\n 6 10 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 2 0\n 17 19 1 0\n 17 20 1 1\n 19 21 1 0\n 21 22 2 0\n 21 23 1 0\n 23 24 1 0\n 23 25 1 0\n 24 26 1 0\n 25 27 1 0\n 26 27 1 0\nM END\n","name":"x0626_0_A_α-x0727_0_A_α","smiles":"CCC(=O)Nc1nc(CCCCOC(=O)[C@H](C)NC(=O)C2CCCC2)cs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5397,"computed_set":"netFPt9","computed_inspirations":[27392,27405],"numerical_scores":{"∆G_unbound":0.883654,"runtime":37.829229,"comRMSD":0.307326,"∆∆G":-10.351351,"N_constrained_atoms":24,"LE":-0.383383,"%Rank":6.650933,"∆G_bound":-9.467697,"N_hits":2,"N_unconstrained_atoms":3,"_id":4123},"text_scores":{"smiles":"CCC(=O)Nc1nc(CCCCOC(=O)[C@H](C)NC(=O)C2CCCC2)cs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4124,"sdf_info":"x0849_0_A_α-x0465_0_A_α\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n -3.8230 15.1970 -2.8270 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6470 15.1840 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4590 14.7880 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7260 15.5680 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3910 14.7940 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5440 15.5250 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3390 14.3820 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4170 15.1530 1.7860 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3100 14.4370 1.7090 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2100 13.9880 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9720 13.5150 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2540 14.0390 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8550 13.6170 -2.6190 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7330 12.5230 -3.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6480 12.5880 -4.8100 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6880 11.2770 -2.7480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9440 13.2330 -5.2390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5570 11.3620 -5.5080 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6590 10.7580 -5.6430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7230 9.7260 -6.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8070 11.0890 -4.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3560 9.3770 -7.3020 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9080 9.0310 -6.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 10.3930 -5.1540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0490 9.3660 -6.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 2 0\n 3 7 1 0\n 5 8 2 0\n 6 8 1 0\n 5 9 1 0\n 7 10 2 0\n 10 11 1 0\n 9 12 2 0\n 10 12 1 0\n 11 13 1 0\n 13 14 2 3\n 14 15 1 0\n 14 16 1 0\n 15 17 1 6\n 15 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 20 22 1 0\n 20 23 1 0\n 21 24 2 0\n 23 25 2 0\n 24 25 1 0\nM END\n","name":"x0849_0_A_α-x0465_0_A_α","smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCc1cnc2nccc(Br)c2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5609,"computed_set":"netFPt9","computed_inspirations":[27378,27421],"numerical_scores":{"∆G_unbound":0.323121,"runtime":32.211673,"comRMSD":0.447146,"∆∆G":-6.147539,"N_constrained_atoms":24,"LE":-0.245902,"%Rank":6.672388,"∆G_bound":-5.824418,"N_hits":2,"N_unconstrained_atoms":1,"_id":4124},"text_scores":{"smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCc1cnc2nccc(Br)c2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4125,"sdf_info":"x0864_0_A_α-x0689_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n 1.7170 11.5140 -6.8470 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6380 11.1040 -6.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0260 11.6230 -5.3560 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0220 9.9830 -7.1490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5550 12.8160 -4.7680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3090 11.2240 -5.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2430 9.5820 -6.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6740 12.6470 -3.2740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1190 8.1710 -7.6090 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9210 10.2390 -5.6690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7010 11.3610 -2.8540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7370 13.6930 -2.5400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8410 13.6170 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3470 14.0730 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 14.4510 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3880 14.1410 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5940 14.8500 -0.2970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4580 14.5380 1.7510 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5320 14.8760 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6440 15.2810 1.7380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7910 15.3470 0.8790 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 3 6 1 0\n 4 7 2 0\n 5 8 1 0\n 7 9 1 0\n 6 10 2 0\n 7 10 1 0\n 8 11 1 0\n 8 12 2 3\n 12 13 1 0\n 13 14 1 0\n 14 15 2 0\n 14 16 1 0\n 15 17 1 0\n 16 18 2 0\n 17 19 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\nM END\n","name":"x0864_0_A_α-x0689_0_A_α","smiles":"CNc1ncc(CN=C(O)Cn2ccc(Br)cc2=O)cn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5651,"computed_set":"netFPt9","computed_inspirations":[27401,27424],"numerical_scores":{"∆G_unbound":1.197195,"runtime":36.921818,"comRMSD":0.412396,"∆∆G":-7.432785,"N_constrained_atoms":20,"LE":-0.353942,"%Rank":6.693843,"∆G_bound":-6.23559,"N_hits":2,"N_unconstrained_atoms":1,"_id":4125},"text_scores":{"smiles":"CNc1ncc(CN=C(O)Cn2ccc(Br)cc2=O)cn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4126,"sdf_info":"x0471_0_A_α-x0864_0_A_α\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n -8.7990 14.0680 2.6650 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9880 14.9870 3.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3390 16.1470 3.4650 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8170 14.4620 1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7390 14.4650 5.0840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3990 14.6260 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9560 13.6950 5.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3310 15.5750 6.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0070 14.9130 -0.4520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3520 14.5200 1.6200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2540 14.7410 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6290 14.9930 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6970 15.2490 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9030 14.7350 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3370 15.2320 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9180 14.9770 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4460 14.9380 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6990 13.6820 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1550 13.7050 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2820 12.3220 -1.4770 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4310 11.8470 -2.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5380 12.4970 -4.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4850 10.4960 -2.6290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1830 11.7550 -5.0960 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4070 11.1840 -4.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4930 11.4410 -6.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5050 12.0080 -6.6660 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9320 10.2100 -5.5480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0670 10.3140 -7.0790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2210 9.7400 -6.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9730 8.3240 -7.6690 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 9 1 0\n 6 10 2 0\n 10 11 1 0\n 9 12 1 0\n 11 12 2 0\n 12 13 1 0\n 11 14 1 0\n 13 15 2 0\n 14 16 2 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 2 3\n 21 22 1 0\n 21 23 1 0\n 22 24 1 0\n 24 25 1 0\n 24 26 1 0\n 26 27 2 0\n 25 28 2 0\n 26 29 1 0\n 28 30 1 0\n 29 30 2 0\n 30 31 1 0\nM END\n","name":"x0471_0_A_α-x0864_0_A_α","smiles":"CC(C)C(=O)NCc1nc2cc(CCCN=C(O)Cn3ccc(Br)cc3=O)ccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5454,"computed_set":"netFPt9","computed_inspirations":[27380,27424],"numerical_scores":{"∆G_unbound":2.066501,"runtime":34.757607,"comRMSD":0.390369,"∆∆G":-10.696337,"N_constrained_atoms":28,"LE":-0.345043,"%Rank":6.715297,"∆G_bound":-8.629836,"N_hits":2,"N_unconstrained_atoms":3,"_id":4126},"text_scores":{"smiles":"CC(C)C(=O)NCc1nc2cc(CCCN=C(O)Cn3ccc(Br)cc3=O)ccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4127,"sdf_info":"5cb5_G_0_G_β-6woj_D_0_D_α\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.7330 21.3540 -8.6250 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7670 20.2820 -7.8830 P 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4300 19.9100 -6.5050 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0900 21.7460 -8.3030 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6540 20.7200 -7.7130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8270 18.8960 -8.6820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6640 21.0430 -7.1980 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3360 23.2620 -7.9770 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.7070 18.4050 -6.1020 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0790 23.9310 -9.0140 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7790 21.8500 -6.8310 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1520 23.2180 -6.6700 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3110 17.6590 -6.0280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7610 17.6650 -6.8250 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9580 18.6120 -4.5590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3240 21.4280 -5.5910 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1830 24.2190 -6.5690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 4 8 1 0\n 3 9 1 0\n 8 10 1 6\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 9 13 1 0\n 9 14 2 0\n 9 15 1 0\n 11 16 1 1\n 12 17 1 6\nM END\n","name":"5cb5_G_0_G_β-6woj_D_0_D_α","smiles":"O=P(O)(O)O[P@@](=O)(O)O[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5905,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.974322,"runtime":31.276173,"comRMSD":0.679501,"∆∆G":-12.905077,"N_constrained_atoms":17,"LE":-0.759122,"%Rank":6.736752,"∆G_bound":-10.930755,"N_hits":2,"N_unconstrained_atoms":0,"_id":4127},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4128,"sdf_info":"5cb5_Q_0_Q_γ-3Q6Z_0_A_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -0.8080 13.1460 -4.7990 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8840 14.3980 -4.1950 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0570 15.0450 -3.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3120 14.8050 -5.0720 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3680 13.9340 -4.7930 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0160 16.3620 -3.5030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6580 16.2150 -4.6910 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2810 17.3780 -5.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3840 17.9350 -5.7100 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1350 19.3030 -6.3690 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9220 18.9520 -4.4820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4870 17.4920 -6.7990 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1800 19.6180 -7.5990 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3360 20.2280 -8.3910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0580 18.5230 -8.8250 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7090 21.0190 -7.6320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\nM CHG 2 11 -1 15 -1\nM END\n","name":"5cb5_Q_0_Q_γ-3Q6Z_0_A_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5913,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.68341,"runtime":32.107927,"comRMSD":0.548366,"∆∆G":-8.670113,"N_constrained_atoms":16,"LE":-0.541882,"%Rank":6.758206,"∆G_bound":-7.986703,"N_hits":2,"N_unconstrained_atoms":0,"_id":4128},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4129,"sdf_info":"x0685_1_A_α-x0631_0_A_α\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n -1.3750 11.0600 -5.1770 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1320 12.4970 -4.9740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2570 12.8320 -4.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5930 10.4500 -6.2620 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6840 8.9090 -6.2620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0030 10.9940 -7.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7970 12.1050 -2.8460 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0510 8.2140 -7.4730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1460 10.3350 -8.7710 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.3860 12.2330 -2.9440 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3410 10.5660 -2.7060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2990 12.9510 -1.5790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1970 10.9790 -10.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4170 8.8400 -8.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4620 10.1120 -11.1770 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9090 10.1510 -11.2790 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.4960 8.9730 -10.7350 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3720 10.2680 -12.7630 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.6990 9.7300 -12.9680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4360 11.6840 -13.3200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1700 10.2680 -14.2080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4990 11.6160 -14.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 4 5 1 0\n 4 6 1 0\n 3 7 1 0\n 5 8 1 0\n 6 9 1 0\n 7 10 1 0\n 7 11 1 0\n 7 12 1 0\n 9 13 1 6\n 8 14 1 0\n 9 14 1 0\n 13 15 1 0\n 15 16 1 0\n 16 17 1 6\n 16 18 1 0\n 18 19 1 0\n 18 20 1 1\n 19 21 1 0\n 20 22 1 0\n 21 22 1 0\nM END\n","name":"x0685_1_A_α-x0631_0_A_α","smiles":"O[C@H](NC[C@@H]1CCC[C@H](NCCS(O)(O)O)C1)[C@H]1CCCO1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5659,"computed_set":"netFPt9","computed_inspirations":[27394,30185],"numerical_scores":{"∆G_unbound":0.425137,"runtime":45.984618,"comRMSD":0.427784,"∆∆G":-7.370362,"N_constrained_atoms":21,"LE":-0.335016,"%Rank":6.779661,"∆G_bound":-6.945225,"N_hits":2,"N_unconstrained_atoms":1,"_id":4129},"text_scores":{"smiles":"OC(NCC1CCCC(NCCS(O)(O)O)C1)C1CCCO1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4130,"sdf_info":"x0727_0_A_α-x0805_0_A_α\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n 0.0820 11.5660 -5.5610 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8550 12.4100 -4.6370 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3700 13.8690 -4.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6730 11.1910 -6.7440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6510 11.7590 -7.1550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7330 11.8250 -3.2350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0390 10.0060 -7.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1390 10.8000 -2.9290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3720 12.5630 -2.3070 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1350 14.0900 -4.8310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2630 10.3900 -8.1800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3180 8.8550 -6.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1710 9.1740 -8.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7820 8.5100 -6.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0800 13.9590 -3.6410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1370 13.0480 -3.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9520 14.7210 -2.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0410 12.8960 -2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8660 14.5720 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8410 15.2600 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9080 13.6570 -1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0920 15.5390 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 4 7 1 0\n 6 8 2 0\n 6 9 1 0\n 3 10 1 0\n 7 11 1 0\n 7 12 1 0\n 11 13 1 0\n 12 14 1 0\n 13 14 1 0\n 10 15 1 0\n 15 16 2 0\n 15 17 1 0\n 16 18 1 0\n 17 19 2 0\n 19 20 1 0\n 18 21 2 0\n 19 21 1 0\n 20 22 1 0\nM END\n","name":"x0727_0_A_α-x0805_0_A_α","smiles":"COc1cccc(CC[C@H](NC(=O)C2CCCC2)C(=O)O)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5661,"computed_set":"netFPt9","computed_inspirations":[27405,27416],"numerical_scores":{"∆G_unbound":0.859494,"runtime":31.69188,"comRMSD":0.345306,"∆∆G":-3.72771,"N_constrained_atoms":21,"LE":-0.169441,"%Rank":6.801116,"∆G_bound":-2.868216,"N_hits":2,"N_unconstrained_atoms":1,"_id":4130},"text_scores":{"smiles":"COc1cccc(CC[C@H](NC(=O)C2CCCC2)C(=O)O)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4131,"sdf_info":"x0844_0_A_α-x0628_0_A_α\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n -7.5630 14.8090 -0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3380 14.9360 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6420 14.8630 1.0760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5180 15.1820 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3170 15.1610 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0750 14.7120 -1.1980 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.2040 15.2180 -2.2280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5210 15.0990 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4730 14.6860 -3.5290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2320 13.9820 -4.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2910 12.4540 -3.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5180 11.7030 -4.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8970 10.5710 -5.5420 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3040 12.0650 -5.5100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5390 13.2120 -5.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8820 10.2790 -6.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1100 11.1710 -6.4270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8820 9.0770 -7.2680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6530 12.9010 -4.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1170 12.2190 -3.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5920 11.1220 -2.9320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2730 12.9700 -1.9080 O 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 6 7 1 6\n 5 8 2 0\n 6 8 1 0\n 7 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 13 16 1 0\n 14 17 1 0\n 16 17 2 0\n 16 18 1 0\n 15 19 1 0\n 19 20 1 0\n 20 21 2 0\n 20 22 1 0\nM END\n","name":"x0844_0_A_α-x0628_0_A_α","smiles":"Cc1nc(CCCO[C@H]2C=CNC(=O)C2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5469,"computed_set":"netFPt9","computed_inspirations":[27393,27420],"numerical_scores":{"∆G_unbound":0.336466,"runtime":38.000998,"comRMSD":0.191553,"∆∆G":-3.516633,"N_constrained_atoms":20,"LE":-0.159847,"%Rank":6.82257,"∆G_bound":-3.180167,"N_hits":2,"N_unconstrained_atoms":2,"_id":4131},"text_scores":{"smiles":"Cc1nc(CCCOC2C=CNC(=O)C2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4132,"sdf_info":"x0962_2_B_α-x0711_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -10.3540 16.2150 0.6330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6830 15.9230 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9000 15.5950 2.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3100 15.9160 3.9330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6650 14.9600 2.8150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7460 14.4270 1.8820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3570 15.4770 4.7930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3850 14.9080 4.1500 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7160 14.5990 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6880 14.6800 -0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3600 14.6930 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3500 15.0400 -1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1230 14.4530 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1440 15.1470 -2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9140 14.5600 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9220 14.9080 -1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7090 15.0490 -2.4360 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7000 13.8360 -3.0120 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8100 12.7620 -3.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2140 14.4260 -3.9670 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1960 13.1360 -1.8480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0\n 2 3 1 0\n 3 4 1 0\n 3 5 2 0\n 5 6 1 0\n 4 7 1 0\n 5 8 1 0\n 7 8 2 0\n 6 9 1 0\n 9 10 2 0\n 9 11 1 0\n 11 12 2 0\n 11 13 1 0\n 12 14 1 0\n 13 15 2 0\n 14 16 2 0\n 15 16 1 0\n 16 17 1 0\n 18 17 1 0\n 18 19 1 0\n 18 20 2 0\n 18 21 2 0\nM END\n","name":"x0962_2_B_α-x0711_0_A_α","smiles":"CS(=O)(=O)Nc1ccc(C(=O)Nc2nc[nH]c2C#N)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5787,"computed_set":"netFPt9","computed_inspirations":[27402,27447],"numerical_scores":{"∆G_unbound":0.592556,"runtime":32.226569,"comRMSD":0.466372,"∆∆G":-3.627613,"N_constrained_atoms":21,"LE":-0.172743,"%Rank":6.844025,"∆G_bound":-3.035058,"N_hits":2,"N_unconstrained_atoms":0,"_id":4132},"text_scores":{"smiles":"CS(=O)(=O)Nc1ccc(C(=O)Nc2nc[nH]c2C#N)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4133,"sdf_info":"6mea_B_0_B_α-6fx_7_0A_β\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.7980 21.6690 -7.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7190 20.3080 -7.8800 P 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5130 19.3050 -6.6780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0740 22.0170 -8.1830 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9570 19.5560 -9.1230 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7260 21.0070 -7.8910 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1740 21.2740 -7.6650 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5720 23.4650 -8.0080 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.4580 23.8890 -9.0480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6620 18.4990 -5.9530 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5820 21.9250 -6.4610 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2950 23.4270 -6.6500 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.9410 21.6570 -6.1750 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5450 24.1500 -6.6890 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0250 17.0790 -5.6270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2630 19.1910 -4.7980 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7020 18.0890 -7.0770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 4 8 1 0\n 8 9 1 6\n 3 10 1 0\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 11 13 1 6\n 12 14 1 6\n 10 15 1 0\n 10 16 2 0\n 10 17 1 0\nM END\n","name":"6mea_B_0_B_α-6fx_7_0A_β","smiles":"O=P(O)(O)O[P@](=O)(O)C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5891,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.703844,"runtime":37.015147,"comRMSD":0.729637,"∆∆G":-14.568458,"N_constrained_atoms":17,"LE":-0.856968,"%Rank":6.86548,"∆G_bound":-12.864614,"N_hits":2,"N_unconstrained_atoms":0,"_id":4133},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4134,"sdf_info":"x0128_0_A_α-x0855_0_A_α\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n -6.6550 14.5660 2.4760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7280 15.1620 3.0830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7840 15.4670 2.5270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1280 14.8000 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5960 15.4460 4.4290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8790 14.7390 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7600 15.1160 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2770 14.9920 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1430 15.3700 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4440 16.1840 5.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6700 15.7080 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9180 15.3050 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1640 17.3130 4.9050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5810 15.7640 6.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7580 14.4790 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9790 18.0180 5.7270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4120 16.4710 7.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5890 14.6370 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0830 17.5830 6.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4290 13.4950 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1430 13.3610 -2.4530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8370 12.2640 -3.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7360 11.1320 -2.7240 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6060 12.5500 -4.6490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4360 11.6950 -5.1650 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3120 10.7400 -6.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6910 11.8020 -4.6670 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5560 10.1930 -6.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3710 10.8720 -5.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1020 8.8200 -7.3910 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 6 8 1 0\n 7 9 2 0\n 5 10 1 0\n 9 11 1 0\n 8 12 2 0\n 9 12 1 0\n 10 13 2 0\n 10 14 1 0\n 11 15 1 0\n 13 16 1 0\n 14 17 2 0\n 15 18 1 0\n 16 19 2 0\n 17 19 1 0\n 18 20 1 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 1 0\n 25 27 1 0\n 26 28 2 0\n 27 29 2 0\n 28 29 1 0\n 28 30 1 0\nM END\n","name":"x0128_0_A_α-x0855_0_A_α","smiles":"O=C(Nc1cccnc1)Nc1cccc(CCCCOC(=O)Cn2cc(Br)cn2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5360,"computed_set":"netFPt9","computed_inspirations":[27355,27423],"numerical_scores":{"∆G_unbound":1.696725,"runtime":41.964462,"comRMSD":0.247349,"∆∆G":-10.303964,"N_constrained_atoms":26,"LE":-0.343465,"%Rank":6.886934,"∆G_bound":-8.607239,"N_hits":2,"N_unconstrained_atoms":4,"_id":4134},"text_scores":{"smiles":"O=C(Nc1cccnc1)Nc1cccc(CCCCOC(=O)Cn2cc(Br)cn2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4135,"sdf_info":"x0253_0_A_α-x0626_0_A_α\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 0.3860 11.8310 -5.4380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0880 11.5780 -6.5730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1890 12.0550 -6.7200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7270 13.0560 -4.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9310 12.9400 -3.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4580 10.6820 -7.5810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4050 13.9810 -2.7010 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5730 11.7510 -2.7190 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5210 9.7630 -7.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8390 10.7520 -8.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6730 14.2150 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1170 8.9230 -8.1350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2510 9.9170 -9.8680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1690 7.9430 -7.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4480 13.7800 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7250 9.0050 -9.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0890 14.5840 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5440 14.7180 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4730 14.7140 1.4190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0650 14.8430 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6720 14.8410 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7590 14.9690 -0.8280 S 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8950 14.8830 1.4520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0810 14.6950 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1250 14.8240 -0.4200 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3160 14.3410 1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5950 14.6720 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 4 5 1 0\n 2 6 1 0\n 5 7 2 3\n 5 8 1 0\n 6 9 2 0\n 6 10 1 0\n 7 11 1 0\n 9 12 1 0\n 10 13 2 0\n 12 14 1 0\n 11 15 1 0\n 12 16 2 0\n 13 16 1 0\n 15 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 20 2 0\n 19 21 2 0\n 20 22 1 0\n 21 22 1 0\n 21 23 1 0\n 23 24 1 0\n 24 25 2 0\n 24 26 1 0\n 26 27 1 0\nM END\n","name":"x0253_0_A_α-x0626_0_A_α","smiles":"CCC(=O)Nc1nc(CCCN=C(O)CNC(=O)c2cccc(C)c2)cs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5538,"computed_set":"netFPt9","computed_inspirations":[27364,27392],"numerical_scores":{"∆G_unbound":1.842008,"runtime":49.677348,"comRMSD":0.439049,"∆∆G":-10.438627,"N_constrained_atoms":25,"LE":-0.386616,"%Rank":6.908389,"∆G_bound":-8.596619,"N_hits":2,"N_unconstrained_atoms":2,"_id":4135},"text_scores":{"smiles":"CCC(=O)Nc1nc(CCCN=C(O)CNC(=O)c2cccc(C)c2)cs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4136,"sdf_info":"x0849_0_A_α-x0253_0_A_α\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n -3.8330 15.1850 -2.7930 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6560 15.1910 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4610 14.8170 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7410 15.5650 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3990 14.8380 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5610 15.5390 1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3270 14.4210 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4270 15.1900 1.8240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3150 14.5020 1.7540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1950 14.0530 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9950 13.5980 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2500 14.1160 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9260 13.8080 -2.5160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7420 12.8190 -3.3050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5840 11.5200 -2.9510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6860 13.0880 -4.7890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3110 11.8970 -5.5040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0760 11.6100 -6.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1930 12.0630 -6.6890 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4670 10.6970 -7.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5040 9.7760 -7.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8610 10.7530 -8.9520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0880 8.9140 -8.1550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2850 9.8980 -9.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1310 7.9320 -7.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6850 8.9840 -9.4930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 2 0\n 3 7 1 0\n 5 8 2 0\n 6 8 1 0\n 5 9 1 0\n 7 10 2 0\n 10 11 1 0\n 9 12 2 0\n 10 12 1 0\n 11 13 1 0\n 13 14 2 3\n 14 15 1 0\n 14 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 2 0\n 20 22 1 0\n 21 23 1 0\n 22 24 2 0\n 23 25 1 0\n 23 26 2 0\n 24 26 1 0\nM END\n","name":"x0849_0_A_α-x0253_0_A_α","smiles":"Cc1cccc(C(=O)NCC(O)=NCc2cnc3nccc(Br)c3c2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5695,"computed_set":"netFPt9","computed_inspirations":[27364,27421],"numerical_scores":{"∆G_unbound":0.979465,"runtime":37.045741,"comRMSD":0.475651,"∆∆G":-6.72863,"N_constrained_atoms":25,"LE":-0.258793,"%Rank":6.929843,"∆G_bound":-5.749164,"N_hits":2,"N_unconstrained_atoms":1,"_id":4136},"text_scores":{"smiles":"Cc1cccc(C(=O)NCC(O)=NCc2cnc3nccc(Br)c3c2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4137,"sdf_info":"5CB5_0_R_α-6woj_D_0_D_β\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.9200 21.2770 -7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4710 20.2300 -7.7150 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2560 19.2560 -6.4730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9500 21.7700 -8.4310 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8010 20.9710 -7.9400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7640 19.0650 -8.7740 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1940 21.1510 -8.1550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4260 23.2360 -8.2650 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.3000 23.6850 -9.3140 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3420 18.3590 -5.7400 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5550 21.6710 -6.8680 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.1930 23.1620 -6.9260 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.9140 21.4240 -6.5660 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4060 23.9490 -6.9360 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6270 16.9500 -5.5420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8710 18.9330 -4.4930 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4690 17.9960 -6.8170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 4 8 1 0\n 8 9 1 6\n 3 10 1 0\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 11 13 1 6\n 12 14 1 6\n 10 15 1 0\n 10 16 2 0\n 10 17 1 0\nM END\n","name":"5CB5_0_R_α-6woj_D_0_D_β","smiles":"O=P(O)(O)O[P@@](=O)(O)C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5891,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.703844,"runtime":29.576885,"comRMSD":0.725336,"∆∆G":-14.37776,"N_constrained_atoms":17,"LE":-0.845751,"%Rank":6.951298,"∆G_bound":-12.673916,"N_hits":2,"N_unconstrained_atoms":0,"_id":4137},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4138,"sdf_info":"x0299_0_A_α-x0814_0_B_α\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 14.4650 7.7270 12.7140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1820 8.4590 13.5990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2860 8.9270 13.3570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2170 8.0740 11.3360 C 0 0 1 0 0 0 0 0 0 0 0 0\n 14.4510 8.5990 14.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8470 9.3550 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5250 6.8310 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0460 7.7170 16.0020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2880 5.6140 11.1360 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0230 6.6910 9.3300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6930 10.6860 11.5480 C 0 0 2 0 0 0 0 0 0 0 0 0\n 16.0350 8.4800 16.8680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1070 5.3130 9.1550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6450 4.6330 10.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2350 10.8400 11.8990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1340 12.0030 10.8600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6040 3.2420 10.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5670 4.5500 8.0690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1550 11.9020 12.8790 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7790 13.2540 11.6700 C 0 0 2 0 0 0 0 0 0 0 0 0\n 15.8720 14.3370 11.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6520 12.4460 13.2620 S 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0620 2.5110 9.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5370 3.1510 8.1500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3440 12.7800 13.0450 C 0 0 1 0 0 0 0 0 0 0 0 0\n 14.1420 13.9290 14.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6960 13.8790 13.0630 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1580 13.9100 11.5420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6450 11.5870 12.6410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.6740 15.5260 11.9650 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6850 12.0780 15.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 1 6\n 4 7 1 0\n 5 8 1 0\n 7 9 1 0\n 7 10 2 0\n 11 6 1 6\n 8 12 1 0\n 10 13 1 0\n 9 14 1 0\n 13 14 2 0\n 11 15 1 0\n 11 16 1 0\n 14 17 1 0\n 13 18 1 0\n 15 19 1 0\n 16 20 1 0\n 20 21 1 1\n 19 22 1 0\n 17 23 2 0\n 18 24 2 0\n 23 24 1 0\n 19 25 1 0\n 20 25 1 0\n 25 26 1 1\n 22 27 2 0\n 21 28 1 0\n 22 29 2 0\n 21 30 2 0\n 22 31 1 0\nM END\n","name":"x0299_0_A_α-x0814_0_B_α","smiles":"CCCC(=O)N[C@@H](C[C@H]1C[C@H](C(N)=O)[C@@H](C)N(S(C)(=O)=O)C1)c1nc2ccccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5739,"computed_set":"netFPt9","computed_inspirations":[27368,27417],"numerical_scores":{"∆G_unbound":1.771299,"runtime":60.647743,"comRMSD":0.499057,"∆∆G":-4.225329,"N_constrained_atoms":30,"LE":-0.136301,"%Rank":6.972753,"∆G_bound":-2.45403,"N_hits":2,"N_unconstrained_atoms":1,"_id":4138},"text_scores":{"smiles":"CCCC(=O)NC(CC1CC(C(N)=O)C(C)N(S(C)(=O)=O)C1)c1nc2ccccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4139,"sdf_info":"x0814_0_B_α-x0299_0_A_α\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 14.0290 14.2270 13.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3710 12.9440 13.1530 C 0 0 1 0 0 0 0 0 0 0 0 0\n 13.2810 11.9560 13.0910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7900 13.2640 11.7370 C 0 0 1 0 0 0 0 0 0 0 0 0\n 15.9120 14.3120 11.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6940 12.4100 13.3010 S 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5340 10.6740 12.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1210 11.9730 10.9780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6750 13.8350 13.0480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1690 13.8390 11.4730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7710 11.4900 12.6390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7390 15.5150 11.9140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6690 12.1180 15.0630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0800 10.8070 11.0570 C 0 0 1 0 0 0 0 0 0 0 0 0\n 14.5650 9.4050 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7220 8.1570 11.4060 C 0 0 1 0 0 0 0 0 0 0 0 0\n 13.9750 8.0560 12.6200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7860 6.8530 10.6610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7230 8.2370 13.7490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4560 5.6670 11.2650 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1720 6.6620 9.3980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9140 8.5400 13.7000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9750 8.0310 15.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1080 5.2900 9.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6560 4.6570 10.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9100 7.4960 16.1160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4870 3.2750 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.4220 4.4940 8.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8600 8.5710 16.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8020 2.5100 9.3530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2640 3.1060 8.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 3 7 1 0\n 4 8 1 0\n 6 9 2 0\n 5 10 1 0\n 6 11 2 0\n 5 12 2 0\n 6 13 1 0\n 7 14 1 0\n 8 14 1 0\n 14 15 1 1\n 16 15 1 6\n 16 17 1 0\n 16 18 1 0\n 17 19 1 0\n 18 20 1 0\n 18 21 2 0\n 19 22 2 0\n 19 23 1 0\n 21 24 1 0\n 20 25 1 0\n 24 25 2 0\n 23 26 1 0\n 25 27 1 0\n 24 28 1 0\n 26 29 1 0\n 27 30 2 0\n 28 31 2 0\n 30 31 1 0\nM END\n","name":"x0814_0_B_α-x0299_0_A_α","smiles":"CCCC(=O)N[C@H](C[C@@H]1C[C@H](C(N)=O)[C@@H](C)N(S(C)(=O)=O)C1)c1nc2ccccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5741,"computed_set":"netFPt9","computed_inspirations":[27368,27417],"numerical_scores":{"∆G_unbound":3.028623,"runtime":58.915028,"comRMSD":0.504858,"∆∆G":-4.573431,"N_constrained_atoms":30,"LE":-0.14753,"%Rank":6.994207,"∆G_bound":-1.544807,"N_hits":2,"N_unconstrained_atoms":1,"_id":4139},"text_scores":{"smiles":"CCCC(=O)NC(CC1CC(C(N)=O)C(C)N(S(C)(=O)=O)C1)c1nc2ccccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4140,"sdf_info":"x0628_0_A_α-x0844_0_A_α\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n -0.8650 9.0630 -7.2600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8740 10.2700 -6.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8960 10.5690 -5.5460 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1220 11.1600 -6.4280 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2970 12.0630 -5.5180 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5190 11.7050 -4.9870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2990 12.4600 -3.9520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5410 13.2150 -5.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6460 12.9290 -4.2350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2240 13.9870 -4.0760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0990 12.2440 -3.0150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4660 14.7140 -3.5410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5700 11.1450 -2.9620 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2430 12.9790 -1.9010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2140 15.2200 -2.2220 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0810 14.6960 -1.2060 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5280 15.0790 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5260 15.1660 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3240 15.1360 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3440 14.9010 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5680 14.7550 -0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6470 14.8400 1.0760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 6 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 1 0\n 7 10 1 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 12 15 1 0\n 16 15 1 6\n 16 17 1 0\n 16 18 1 0\n 17 19 2 0\n 18 20 1 0\n 20 21 2 0\n 19 22 1 0\n 20 22 1 0\nM END\n","name":"x0628_0_A_α-x0844_0_A_α","smiles":"Cc1nc(CCCO[C@H]2C=CNC(=O)C2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5469,"computed_set":"netFPt9","computed_inspirations":[27393,27420],"numerical_scores":{"∆G_unbound":0.40852,"runtime":33.453003,"comRMSD":0.197064,"∆∆G":-3.627112,"N_constrained_atoms":20,"LE":-0.164869,"%Rank":7.015662,"∆G_bound":-3.218591,"N_hits":2,"N_unconstrained_atoms":2,"_id":4140},"text_scores":{"smiles":"Cc1nc(CCCOC2C=CNC(=O)C2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4141,"sdf_info":"x0724_0_A_α-x0662_0_A_β\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n -8.2390 13.7900 4.4180 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6600 13.9730 5.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4140 15.0190 3.6600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7290 14.8660 2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3730 14.8480 2.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3120 14.7100 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4100 14.6090 0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2040 14.6980 0.7260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9790 14.6380 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7350 14.6930 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0230 14.5220 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5510 14.6170 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8420 14.4490 -2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5970 14.4890 -1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3230 14.3860 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5130 13.4640 -3.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5300 12.2850 -3.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7310 11.4670 -4.7850 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1210 11.4520 -5.7550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1870 12.0870 -5.8450 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0150 10.6330 -7.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8050 10.9070 -8.1000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9540 9.6000 -7.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7100 10.1800 -9.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0590 8.8590 -8.2770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5360 10.4720 -10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2290 9.1500 -9.3670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 2 0\n 5 8 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 3\n 19 20 1 0\n 19 21 1 0\n 21 22 2 0\n 21 23 1 0\n 22 24 1 0\n 23 25 2 0\n 24 26 1 0\n 24 27 2 0\n 25 27 1 0\nM CHG 1 20 -1\nM END\n","name":"x0724_0_A_α-x0662_0_A_β","smiles":"CNCc1cnn(-c2ccc(CCCN=C([O-])c3cccc(N)c3)cc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5402,"computed_set":"netFPt9","computed_inspirations":[27396,27404],"numerical_scores":{"∆G_unbound":0.002296,"runtime":67.741622,"comRMSD":0.231477,"∆∆G":-5.990641,"N_constrained_atoms":24,"LE":-0.221876,"%Rank":7.037116,"∆G_bound":-5.988345,"N_hits":2,"N_unconstrained_atoms":3,"_id":4141},"text_scores":{"smiles":"CNCc1cnn(-c2ccc(CCCN=C([O-])c3cccc(N)c3)cc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4142,"sdf_info":"x0465_0_A_α-x0681_0_A_α\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 1.9070 13.2650 -4.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5980 12.4980 -4.5830 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6230 11.4570 -5.5860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5890 11.9580 -3.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5480 12.7060 -2.0980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6180 10.6190 -3.0020 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5350 10.7760 -5.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4250 14.1610 -2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6340 9.6070 -6.6470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6990 11.3140 -5.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4400 9.0360 -7.1980 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8070 14.6260 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8560 8.9930 -6.8710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9360 10.7010 -5.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9640 14.8980 -2.2830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0160 9.5380 -6.3360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2270 14.8890 -1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2900 15.1660 -2.7740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6550 14.5530 -0.5090 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.8830 13.6710 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9790 15.7390 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8680 13.6740 0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5460 15.2740 1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2020 12.8100 -1.5280 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8730 14.5100 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8190 12.7660 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3840 12.2390 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 4 6 1 0\n 3 7 1 0\n 5 8 1 0\n 7 9 2 0\n 7 10 1 0\n 9 11 1 0\n 8 12 1 0\n 9 13 1 0\n 10 14 2 0\n 12 15 1 0\n 13 16 2 0\n 14 16 1 0\n 15 17 2 3\n 17 18 1 0\n 19 17 1 6\n 19 20 1 0\n 19 21 1 0\n 20 22 1 0\n 21 23 1 0\n 20 24 2 0\n 22 25 1 0\n 23 25 1 0\n 22 26 1 0\n 24 27 1 0\n 26 27 2 0\nM END\n","name":"x0465_0_A_α-x0681_0_A_α","smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCN=C(N)[C@H]1CCCn2ccnc21","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5788,"computed_set":"netFPt9","computed_inspirations":[27378,27398],"numerical_scores":{"∆G_unbound":3.527011,"runtime":32.153973,"comRMSD":0.421789,"∆∆G":-9.338519,"N_constrained_atoms":25,"LE":-0.345871,"%Rank":7.058571,"∆G_bound":-5.811508,"N_hits":2,"N_unconstrained_atoms":2,"_id":4142},"text_scores":{"smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCN=C(N)C1CCCn2ccnc21","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4143,"sdf_info":"5l9k_A_0_A_γ-x0727_0_A_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -2.1210 12.5070 -3.8780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9600 13.8800 -4.2330 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.7130 14.7470 -3.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6970 14.2010 -5.0320 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5040 13.6890 -4.4460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8760 15.8280 -3.4670 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7990 15.7200 -4.8910 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3340 16.6120 -5.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8580 12.3120 -4.6300 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0230 11.6290 -5.5910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7180 11.6940 -3.2170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1170 10.6690 -2.9370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6410 11.1950 -6.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3620 12.4470 -2.2820 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6490 11.7330 -7.1360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0450 10.0010 -7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2350 10.3500 -8.2450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3010 8.8130 -6.5720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1230 9.1200 -8.1170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7870 8.5560 -6.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 1\n 5 9 1 0\n 9 10 1 6\n 9 11 1 0\n 11 12 2 0\n 10 13 1 0\n 11 14 1 0\n 13 15 2 0\n 13 16 1 0\n 16 17 1 0\n 16 18 1 0\n 17 19 1 0\n 18 20 1 0\n 19 20 1 0\nM END\n","name":"5l9k_A_0_A_γ-x0727_0_A_α","smiles":"C[C@@H]1OC[C@H](O)[C@@H]1O[C@H](NC(=O)C1CCCC1)C(=O)O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5789,"computed_set":"netFPt9","computed_inspirations":[27405],"numerical_scores":{"∆G_unbound":1.116063,"runtime":27.734931,"comRMSD":0.402048,"∆∆G":-1.443719,"N_constrained_atoms":20,"LE":-0.072186,"%Rank":7.080026,"∆G_bound":-0.327656,"N_hits":2,"N_unconstrained_atoms":0,"_id":4143},"text_scores":{"smiles":"CC1OCC(O)C1O[C@@H](NC(=O)C1CCCC1)C(=O)O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4144,"sdf_info":"x1015_0_A_α-x1018_0_A_α\n RDKit 3D\n\n 27 30 0 0 0 0 0 0 0 0999 V2000\n -1.4740 14.2470 -4.0270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0820 13.6580 -3.8100 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0510 12.1930 -3.9200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3710 13.7490 -2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1030 14.6410 -1.4500 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4640 11.6450 -2.7390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1240 12.6600 -2.1320 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4580 11.4400 -5.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3720 10.5080 -2.2770 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7540 15.8150 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0830 11.6530 -6.3280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4300 10.4340 -4.9140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0260 15.6430 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3310 10.8880 -7.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8460 9.6680 -6.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2940 9.8970 -7.2580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0090 14.6750 -1.1940 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8070 8.9530 -8.5990 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5470 15.0000 -2.5170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1270 14.2160 -0.3670 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.9620 14.7500 -2.4660 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2490 14.7400 -1.1230 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2980 14.6970 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5390 14.6020 -0.7330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5420 14.9250 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6730 14.6850 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2870 14.5180 1.1500 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 3 8 1 0\n 6 9 2 0\n 5 10 1 0\n 8 11 2 0\n 8 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 2 0\n 14 16 2 0\n 15 16 1 0\n 13 17 1 0\n 16 18 1 0\n 17 19 1 0\n 17 20 1 0\n 19 21 1 0\n 20 22 1 0\n 21 22 1 0\n 20 23 1 1\n 22 24 1 0\n 23 25 2 0\n 24 26 2 0\n 25 26 1 0\n 26 27 1 0\nM END\n","name":"x1015_0_A_α-x1018_0_A_α","smiles":"C[C@H]1C(=NCCN2NNN3N=C(Cl)C=C[C@H]23)NC(=O)N1c1ccc(Cl)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5545,"computed_set":"netFPt9","computed_inspirations":[27454,27455],"numerical_scores":{"∆G_unbound":0.795443,"runtime":49.572726,"comRMSD":0.341794,"∆∆G":-4.985267,"N_constrained_atoms":25,"LE":-0.18464,"%Rank":7.10148,"∆G_bound":-4.189824,"N_hits":2,"N_unconstrained_atoms":2,"_id":4144},"text_scores":{"smiles":"CC1C(=NCCN2NNN3N=C(Cl)C=CC23)NC(=O)N1c1ccc(Cl)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4145,"sdf_info":"x0128_0_A_α-mac-194_0_A_α\n RDKit 3D\n\n 20 22 0 0 0 0 0 0 0 0999 V2000\n -6.5310 14.7950 2.4430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7080 15.1540 3.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7660 15.3620 2.4780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3180 14.7740 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7050 15.3060 4.4360 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3020 14.7660 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0140 14.7770 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7290 14.7750 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2860 14.7870 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5060 16.1190 5.2680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6770 14.7710 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3530 14.7650 -2.1870 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1840 17.2680 4.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6400 15.7470 6.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6820 14.7750 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3370 14.7960 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9510 18.0300 5.6800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4220 16.5150 7.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0090 14.7900 -1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0520 17.6400 6.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 6 8 1 0\n 7 9 2 0\n 8 9 1 0\n 5 10 1 0\n 7 11 1 0\n 8 12 2 0\n 10 13 2 0\n 10 14 1 0\n 11 15 2 0\n 9 16 1 0\n 13 17 1 0\n 14 18 2 0\n 15 19 1 0\n 16 19 2 0\n 17 20 2 0\n 18 20 1 0\nM END\n","name":"x0128_0_A_α-mac-194_0_A_α","smiles":"O=C(NC1=CC(=O)c2ccccc21)Nc1cccnc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5790,"computed_set":"netFPt9","computed_inspirations":[27355],"numerical_scores":{"∆G_unbound":0.603061,"runtime":24.926775,"comRMSD":0.5137,"∆∆G":-5.897927,"N_constrained_atoms":20,"LE":-0.294896,"%Rank":7.122935,"∆G_bound":-5.294865,"N_hits":2,"N_unconstrained_atoms":0,"_id":4145},"text_scores":{"smiles":"O=C(NC1=CC(=O)c2ccccc21)Nc1cccnc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4146,"sdf_info":"x1015_0_A_α-x0685_0_A_α\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n -1.3410 13.9540 -4.7080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0380 13.5650 -4.1830 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1210 12.1270 -4.0330 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2070 14.0070 -2.7500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1880 15.1930 -2.2680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2460 11.7650 -2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4010 12.9220 -1.9550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3610 11.3170 -5.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2320 10.6380 -2.1700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0170 16.3210 -3.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1300 11.4950 -6.3830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3340 10.3260 -4.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4200 16.2940 -3.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3290 10.7140 -7.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7970 9.5400 -5.9340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4520 15.7910 -2.9130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2920 9.7390 -7.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8600 8.7780 -8.5200 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2190 15.4900 -2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0270 15.3050 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4250 15.3900 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3870 15.0550 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2010 15.2380 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1630 14.8980 0.1390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5670 15.0010 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3100 14.8910 2.5210 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7500 14.7000 2.4540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1360 13.3410 3.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 3 8 1 0\n 6 9 2 0\n 5 10 1 0\n 8 11 2 0\n 8 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 2 0\n 13 16 1 0\n 14 17 2 0\n 15 17 1 0\n 17 18 1 0\n 16 19 3 0\n 19 20 1 0\n 20 21 2 0\n 20 22 1 0\n 21 23 1 0\n 22 24 2 0\n 23 25 2 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\nM END\n","name":"x1015_0_A_α-x0685_0_A_α","smiles":"CCNc1ccc(C#CCCN=C2NC(=O)N(c3ccc(Cl)cc3)[C@H]2C)cn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5558,"computed_set":"netFPt9","computed_inspirations":[27454,30185],"numerical_scores":{"∆G_unbound":0.240298,"runtime":81.043452,"comRMSD":0.417744,"∆∆G":-8.165348,"N_constrained_atoms":26,"LE":-0.29162,"%Rank":7.14439,"∆G_bound":-7.92505,"N_hits":2,"N_unconstrained_atoms":2,"_id":4146},"text_scores":{"smiles":"CCNc1ccc(C#CCCN=C2NC(=O)N(c3ccc(Cl)cc3)C2C)cn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4147,"sdf_info":"x0290_0_A_α-x0910_0_A_α\n RDKit 3D\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n -7.7470 13.8170 0.9300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6140 14.9670 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5520 14.1550 1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3340 14.4540 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4460 14.4880 -0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1060 14.6800 1.3850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8300 14.6430 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8180 14.5770 1.7220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5970 14.6670 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5550 14.5330 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2840 14.6210 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0200 14.6420 -2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2380 14.5530 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 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 2 0\n 7 9 1 0\n 8 10 1 0\n 9 11 2 0\n 11 12 1 0\n 10 13 2 0\n 11 13 1 0\nM END\n","name":"x0290_0_A_α-x0910_0_A_α","smiles":"CNCC(=O)Nc1cc(C)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":3949,"computed_set":"netFPt9","computed_inspirations":[27367,27431],"numerical_scores":{"∆G_unbound":0.122631,"runtime":28.908719,"comRMSD":0.460144,"∆∆G":-6.551424,"N_constrained_atoms":13,"LE":-0.503956,"%Rank":7.165844,"∆G_bound":-6.428794,"N_hits":2,"N_unconstrained_atoms":0,"_id":4147},"text_scores":{"smiles":"CNCC(=O)Nc1cc(C)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4148,"sdf_info":"5cb5_E_0_E_γ-EU0241_0_A_α\n RDKit 3D\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n -1.0300 12.6790 -4.1030 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8410 14.0930 -4.1280 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3030 14.7480 -2.8590 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2280 14.4960 -5.1200 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2840 13.5370 -5.0710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9060 14.0830 -2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0970 16.0510 -3.3060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7060 15.8670 -4.5990 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2880 17.0670 -5.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5550 13.6630 -0.7980 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5870 14.1110 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8420 14.2810 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6110 14.4100 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9370 14.7290 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7260 14.8670 1.7990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8850 15.0370 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3010 15.0420 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0430 15.4600 1.5190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9540 15.4600 0.3800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 6\n 3 7 1 0\n 4 8 1 0\n 7 8 1 0\n 8 9 1 6\n 6 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 15 1 0\n 14 16 1 0\n 15 16 1 0\n 14 17 1 0\n 16 18 2 0\n 17 19 2 0\n 18 19 1 0\nM END\n","name":"5cb5_E_0_E_γ-EU0241_0_A_α","smiles":"C[C@H]1O[C@H](CNc2c[nH]c3nncc-3c2)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5914,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.311672,"runtime":37.379564,"comRMSD":0.38686,"∆∆G":-7.493262,"N_constrained_atoms":18,"LE":-0.394382,"%Rank":7.187299,"∆G_bound":-7.181591,"N_hits":2,"N_unconstrained_atoms":1,"_id":4148},"text_scores":{"smiles":"CC1OC(CNc2c[nH]c3nncc-3c2)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4149,"sdf_info":"x0438_0_A_α-x0253_0_A_α\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n -8.1450 15.4800 3.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3920 15.3330 2.5240 S 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5840 14.7960 3.1580 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8150 14.0960 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5040 16.5750 1.7930 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4310 14.3640 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1120 14.8060 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3500 14.2100 1.6240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2970 14.5430 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7430 14.9250 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8740 15.3140 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9330 14.5340 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5030 15.2930 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0160 14.9050 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5380 14.8610 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6210 14.7670 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0210 13.3990 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7250 13.3370 -2.1720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6910 12.3180 -2.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0110 11.2250 -2.5680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3670 12.2090 -4.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4370 11.9420 -5.3970 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0110 11.7330 -6.6190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1190 12.1820 -6.7900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3130 10.9060 -7.6540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8550 10.2000 -7.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8360 10.8120 -8.9470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4700 9.3920 -8.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2230 10.0220 -9.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7020 8.6210 -7.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9260 9.3080 -9.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 2 0\n 2 4 1 0\n 2 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 8 2 0\n 8 9 1 0\n 7 10 1 0\n 9 10 2 0\n 10 11 1 0\n 9 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 3\n 19 20 1 0\n 19 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 2 0\n 25 27 1 0\n 26 28 1 0\n 27 29 2 0\n 28 30 1 0\n 28 31 2 0\n 29 31 1 0\nM END\n","name":"x0438_0_A_α-x0253_0_A_α","smiles":"Cc1cccc(C(=O)NCC(O)=NCCCc2ccc3[nH]c(CS(C)(=O)=O)nc3c2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5423,"computed_set":"netFPt9","computed_inspirations":[27364,27377],"numerical_scores":{"∆G_unbound":0.93973,"runtime":68.229433,"comRMSD":0.369016,"∆∆G":-8.895401,"N_constrained_atoms":28,"LE":-0.286948,"%Rank":7.208753,"∆G_bound":-7.955672,"N_hits":2,"N_unconstrained_atoms":3,"_id":4149},"text_scores":{"smiles":"Cc1cccc(C(=O)NCC(O)=NCCCc2ccc3[nH]c(CS(C)(=O)=O)nc3c2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4150,"sdf_info":"x0837_0_A_α-x0844_0_A_α\n RDKit 3D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -7.5950 14.6910 0.2170 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3730 14.8370 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6010 14.8820 1.3090 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6190 14.9850 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2740 15.1970 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2060 14.4430 -0.9960 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0310 14.8190 -2.7710 I 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5400 15.0010 0.2220 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 6 7 1 6\n 5 8 2 0\n 6 8 1 0\nM END\n","name":"x0837_0_A_α-x0844_0_A_α","smiles":"O=C1C[C@@H](I)C=CN1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5791,"computed_set":"netFPt9","computed_inspirations":[27419,27420],"numerical_scores":{"∆G_unbound":0.157396,"runtime":23.299053,"comRMSD":0.281517,"∆∆G":-3.736278,"N_constrained_atoms":8,"LE":-0.467035,"%Rank":7.230208,"∆G_bound":-3.578882,"N_hits":2,"N_unconstrained_atoms":0,"_id":4150},"text_scores":{"smiles":"O=C1CC(I)C=CN1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4151,"sdf_info":"x0689_0_A_α-5CMS_0_R_δ\n RDKit 3D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n -3.7950 14.5300 1.3290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4580 15.7890 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4860 14.5500 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2690 14.6340 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4640 14.4890 1.7550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9790 14.6480 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2190 14.5070 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2290 14.7120 -1.5170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0940 14.5850 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9640 14.7330 -2.3750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3970 14.7570 -2.7170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 4 2 0\n 3 5 1 0\n 4 6 1 0\n 5 7 2 0\n 4 8 1 0\n 6 9 2 0\n 7 9 1 0\n 6 10 1 0\n 8 11 1 0\n 10 11 1 0\nM END\n","name":"x0689_0_A_α-5CMS_0_R_δ","smiles":"CNc1nccc2c1NCN2","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5792,"computed_set":"netFPt9","computed_inspirations":[27401],"numerical_scores":{"∆G_unbound":0.011264,"runtime":21.638617,"comRMSD":0.494265,"∆∆G":-7.519534,"N_constrained_atoms":11,"LE":-0.683594,"%Rank":7.251663,"∆G_bound":-7.50827,"N_hits":2,"N_unconstrained_atoms":0,"_id":4151},"text_scores":{"smiles":"CNc1nccc2c1NCN2","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4152,"sdf_info":"6WOJ_0_A_β-6MEA_0_B_β\n RDKit 3D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n -1.6280 20.5600 -7.7330 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1400 19.9610 -7.8790 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0700 19.0690 -6.6690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1800 20.8510 -7.4340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0940 18.6060 -8.8370 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3520 18.4030 -5.9060 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5650 17.1490 -5.5320 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6150 18.7440 -4.3520 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5290 17.6020 -6.7650 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 1 0\n 6 9 1 0\nM CHG 2 4 -1 8 -1\nM END\n","name":"6WOJ_0_A_β-6MEA_0_B_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5897,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.654534,"runtime":23.829607,"comRMSD":0.474017,"∆∆G":-6.988236,"N_constrained_atoms":9,"LE":-0.776471,"%Rank":7.273117,"∆G_bound":-6.333702,"N_hits":2,"N_unconstrained_atoms":0,"_id":4152},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4153,"sdf_info":"x0727_0_A_α-x0849_0_A_α\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n 0.2150 11.4530 -5.4600 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9850 12.4130 -4.6610 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6710 13.8240 -5.1250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7240 11.1280 -6.6980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6550 11.7420 -7.1570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6530 12.2920 -3.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1080 9.9560 -7.4530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5340 11.2320 -2.5480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4980 13.5650 -2.6670 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1860 10.3370 -8.1750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2250 8.7470 -6.5620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9960 13.9960 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1010 9.1320 -8.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7320 8.5550 -6.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1770 14.2710 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2200 14.2600 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3590 14.5730 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5030 14.8450 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3030 14.5230 1.6720 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4240 14.8090 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7290 15.1530 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9130 15.2040 -2.8040 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4710 15.0610 1.8000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8310 15.4210 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6400 15.3590 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 6\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 4 7 1 0\n 6 8 2 0\n 6 9 1 0\n 7 10 1 0\n 7 11 1 0\n 9 12 1 0\n 10 13 1 0\n 11 14 1 0\n 13 14 1 0\n 12 15 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 2 0\n 16 19 1 0\n 18 20 1 0\n 19 20 2 0\n 18 21 1 0\n 21 22 1 0\n 20 23 1 0\n 21 24 2 0\n 23 25 2 0\n 24 25 1 0\nM END\n","name":"x0727_0_A_α-x0849_0_A_α","smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCc1cnc2nccc(Br)c2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5678,"computed_set":"netFPt9","computed_inspirations":[27405,27421],"numerical_scores":{"∆G_unbound":0.93166,"runtime":56.796974,"comRMSD":0.478759,"∆∆G":-7.191742,"N_constrained_atoms":24,"LE":-0.28767,"%Rank":7.294572,"∆G_bound":-6.260083,"N_hits":2,"N_unconstrained_atoms":1,"_id":4153},"text_scores":{"smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCc1cnc2nccc(Br)c2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4154,"sdf_info":"5CB5_0_J_γ-3ew5_A_0_A_α\n RDKit 3D\n\n 19 19 0 0 0 0 0 0 0 0999 V2000\n -1.1220 12.6430 -4.0830 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2560 13.7420 -3.8560 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8160 14.7620 -2.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0020 14.5630 -5.1150 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2790 14.2270 -5.6250 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1810 15.9810 -3.2530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2220 16.0330 -4.6770 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6660 17.1860 -5.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2420 17.9560 -6.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0560 19.3200 -6.3320 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2420 20.1060 -7.7220 P 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8050 20.4520 -7.8520 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6880 21.2500 -7.9480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0120 18.9130 -8.7890 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1880 21.7930 -8.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4140 22.2160 -7.3160 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.7190 22.2280 -8.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2140 23.5390 -6.7980 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8350 22.0140 -7.2360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 13 2 0\n 11 14 1 6\n 12 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 1 6\n 17 19 1 0\nM END\n","name":"5CB5_0_J_γ-3ew5_A_0_A_α","smiles":"O=[P@@](O)(OCC[C@@H]1OC[C@@H](O)[C@@H]1O)OC[C@@H](O)CO","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5915,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.854115,"runtime":34.402004,"comRMSD":0.466497,"∆∆G":-10.394527,"N_constrained_atoms":18,"LE":-0.54708,"%Rank":7.316027,"∆G_bound":-9.540412,"N_hits":2,"N_unconstrained_atoms":1,"_id":4154},"text_scores":{"smiles":"O=P(O)(OCCC1OCC(O)C1O)OC[C@@H](O)CO","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4155,"sdf_info":"x0805_0_A_β-x0290_0_A_α\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n 0.4900 12.1630 -2.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4090 10.9800 -2.9780 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2280 12.2660 -1.1810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9360 13.3540 -3.1280 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1040 14.6330 -2.9490 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1870 13.0670 -4.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3390 14.4540 -2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0110 14.1020 -5.0770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2090 15.4950 -4.1820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6370 15.4240 -4.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4830 14.4980 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3890 14.4760 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7610 14.5600 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6410 14.5120 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9340 14.5920 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1960 14.6480 1.4910 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8880 14.5660 1.7800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4220 14.4800 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5180 14.6080 -0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6480 14.1240 1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7980 13.8410 0.8930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6590 14.9930 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 2 0\n 4 1 1 6\n 4 5 1 0\n 4 6 1 0\n 5 7 1 6\n 6 8 1 0\n 5 9 1 0\n 8 10 1 0\n 9 10 1 0\n 7 11 1 0\n 11 12 2 0\n 11 13 1 0\n 12 14 1 0\n 13 15 2 0\n 15 16 1 0\n 14 17 2 0\n 15 17 1 0\n 16 18 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 1 0\n 21 22 1 0\nM END\n","name":"x0805_0_A_β-x0290_0_A_α","smiles":"CNCC(=O)Nc1cc(C[C@@H]2CCOC[C@@H]2C(=O)O)ccn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5793,"computed_set":"netFPt9","computed_inspirations":[27367,27416],"numerical_scores":{"∆G_unbound":1.100447,"runtime":40.918249,"comRMSD":0.580406,"∆∆G":-7.578517,"N_constrained_atoms":22,"LE":-0.344478,"%Rank":7.337481,"∆G_bound":-6.47807,"N_hits":2,"N_unconstrained_atoms":0,"_id":4155},"text_scores":{"smiles":"CNCC(=O)Nc1cc(CC2CCOCC2C(=O)O)ccn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4156,"sdf_info":"x0465_0_A_α-x0685_0_A_α\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 2.3270 13.0690 -4.8720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9030 12.5370 -4.6720 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6730 11.4860 -5.6110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6690 12.2240 -3.1740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0410 13.6850 -5.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8250 12.9880 -2.2340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2740 10.9560 -2.9310 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5850 14.6490 -4.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4740 10.7620 -5.7850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9920 15.1440 -4.4630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6570 9.6740 -6.6390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5670 11.1800 -5.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3290 9.2120 -7.4150 F 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8550 15.1180 -3.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8850 9.0170 -6.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8040 10.5250 -5.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4990 15.0940 -2.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9610 9.4400 -5.9520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1950 15.0760 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4910 15.1780 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5710 14.9570 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1860 15.1620 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2700 14.9350 0.1920 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5710 15.0430 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3280 15.0400 2.4990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7270 14.6540 2.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9360 13.2810 3.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 3 9 1 0\n 8 10 1 0\n 9 11 2 0\n 9 12 1 0\n 11 13 1 0\n 10 14 1 0\n 11 15 1 0\n 12 16 2 0\n 14 17 3 0\n 15 18 2 0\n 16 18 1 0\n 17 19 1 0\n 19 20 2 0\n 19 21 1 0\n 20 22 1 0\n 21 23 2 0\n 22 24 2 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\nM END\n","name":"x0465_0_A_α-x0685_0_A_α","smiles":"CCNc1ccc(C#CCCC[C@](C)(Oc2ccccc2F)C(=O)O)cn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5416,"computed_set":"netFPt9","computed_inspirations":[27378,30185],"numerical_scores":{"∆G_unbound":1.861973,"runtime":81.646518,"comRMSD":0.286771,"∆∆G":-8.518878,"N_constrained_atoms":24,"LE":-0.315514,"%Rank":7.358936,"∆G_bound":-6.656904,"N_hits":2,"N_unconstrained_atoms":3,"_id":4156},"text_scores":{"smiles":"CCNc1ccc(C#CCCC[C@](C)(Oc2ccccc2F)C(=O)O)cn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4157,"sdf_info":"x0628_0_A_α-x0849_0_A_α\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n -0.9280 9.0450 -7.3320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9040 10.2330 -6.4590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8720 10.4820 -5.5250 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0640 11.1490 -6.5170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3140 12.0180 -5.5610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4880 11.6130 -4.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2060 12.3220 -3.8500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4870 13.1940 -5.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6420 12.9630 -4.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5430 13.7920 -4.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1750 12.2130 -3.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7200 14.3180 -3.3100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4870 11.2030 -3.0990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5960 12.7840 -1.9560 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2480 15.3620 -2.4550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4270 15.2470 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2890 14.9100 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6360 15.4470 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4420 14.7990 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6630 15.3060 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0000 14.6840 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6030 14.9930 1.6660 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4380 14.4990 1.8760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0500 14.3710 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2330 14.2920 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 6 1 0\n 6 7 1 0\n 5 8 1 0\n 8 9 1 0\n 7 10 1 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 11 14 1 0\n 12 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 2 0\n 17 19 2 0\n 18 20 1 0\n 17 21 1 0\n 19 22 1 0\n 20 22 2 0\n 19 23 1 0\n 21 24 2 0\n 23 25 2 0\n 24 25 1 0\nM END\n","name":"x0628_0_A_α-x0849_0_A_α","smiles":"Cc1nc(CCCOc2ccnc3ncccc23)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5535,"computed_set":"netFPt9","computed_inspirations":[27393,27421],"numerical_scores":{"∆G_unbound":0.543043,"runtime":46.632162,"comRMSD":0.301266,"∆∆G":-4.636136,"N_constrained_atoms":23,"LE":-0.185445,"%Rank":7.38039,"∆G_bound":-4.093093,"N_hits":2,"N_unconstrained_atoms":2,"_id":4157},"text_scores":{"smiles":"Cc1nc(CCCOc2ccnc3ncccc23)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4158,"sdf_info":"x0727_0_A_α-x0676_0_B_α\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n 0.1340 11.9280 -5.6050 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0820 12.5430 -4.6950 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9450 14.0550 -4.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5100 11.1880 -6.6780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5700 11.3870 -7.2440 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8680 12.0470 -3.2490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5130 10.1340 -7.0310 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2810 11.0110 -2.9500 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3940 12.8670 -2.3070 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0230 10.0580 -8.4700 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2030 8.6870 -6.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1040 9.9260 -9.5260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9660 8.8390 -8.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4540 7.9870 -7.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6440 8.5180 -9.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5920 8.6610 -10.8990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7270 8.0720 -10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2340 7.1630 -9.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7470 8.1330 -11.8230 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9670 7.6920 -11.2930 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6970 7.1640 -10.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8480 9.1840 -12.7770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7260 6.6020 -9.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9480 10.2720 -12.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8690 9.1840 -13.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0660 11.3010 -13.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9900 10.2080 -14.6860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0880 11.2690 -14.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 7 4 1 6\n 6 8 2 0\n 6 9 1 0\n 7 10 1 0\n 7 11 1 0\n 10 12 1 6\n 10 13 1 0\n 11 14 1 0\n 13 14 1 0\n 12 15 1 0\n 15 16 1 0\n 16 17 2 3\n 17 18 1 0\n 17 19 1 0\n 19 20 1 0\n 18 21 1 0\n 20 21 2 0\n 19 22 1 0\n 21 23 1 0\n 22 24 2 0\n 22 25 1 0\n 24 26 1 0\n 25 27 2 0\n 26 28 2 0\n 27 28 1 0\nM END\n","name":"x0727_0_A_α-x0676_0_B_α","smiles":"CC1=NN(c2ccccc2)C(=NCC[C@H]2CCC[C@H]2C(=O)N[C@@H](C)C(=O)O)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5575,"computed_set":"netFPt9","computed_inspirations":[27397,27405],"numerical_scores":{"∆G_unbound":1.227187,"runtime":52.575662,"comRMSD":0.413848,"∆∆G":-7.508073,"N_constrained_atoms":26,"LE":-0.268145,"%Rank":7.401845,"∆G_bound":-6.280886,"N_hits":2,"N_unconstrained_atoms":2,"_id":4158},"text_scores":{"smiles":"CC1=NN(c2ccccc2)C(=NCCC2CCCC2C(=O)N[C@@H](C)C(=O)O)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4159,"sdf_info":"3ew5_A_0_A_α-5CB5_0_P_γ\n RDKit 3D\n\n 19 19 0 0 0 0 0 0 0 0999 V2000\n -0.1570 20.0200 -7.7210 P 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7310 20.3330 -7.5940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2060 21.5830 -8.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7010 21.2060 -7.9940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0260 18.8750 -8.8440 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3200 19.1720 -6.4410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4510 18.0930 -5.9230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3970 22.1110 -7.2910 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4720 17.0000 -5.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6970 22.1700 -8.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1400 23.4430 -6.8360 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3070 15.7870 -4.8190 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.8160 21.9910 -7.2180 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2910 15.8320 -3.3830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1420 14.3530 -5.1200 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5240 14.0690 -5.1460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8680 14.5950 -2.9470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5440 13.5580 -4.0180 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6530 12.8610 -4.5390 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 2 0\n 1 5 1 6\n 1 6 1 0\n 6 7 1 0\n 3 8 1 0\n 7 9 1 0\n 8 10 1 0\n 8 11 1 6\n 12 9 1 6\n 10 13 1 0\n 12 14 1 0\n 12 15 1 0\n 15 16 1 1\n 14 17 1 0\n 15 18 1 0\n 17 18 1 0\n 18 19 1 6\nM END\n","name":"3ew5_A_0_A_α-5CB5_0_P_γ","smiles":"O=[P@@](O)(OCC[C@@H]1OC[C@@H](O)[C@@H]1O)OC[C@@H](O)CO","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5915,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.795616,"runtime":33.520844,"comRMSD":0.499266,"∆∆G":-11.510909,"N_constrained_atoms":18,"LE":-0.605837,"%Rank":7.4233,"∆G_bound":-10.715293,"N_hits":2,"N_unconstrained_atoms":1,"_id":4159},"text_scores":{"smiles":"O=P(O)(OCCC1OCC(O)C1O)OC[C@@H](O)CO","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4160,"sdf_info":"x0727_0_A_α-x0626_0_A_α\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 0.0230 11.3330 -5.7620 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7760 12.2950 -4.9700 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2170 13.6970 -5.1300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6240 10.9670 -6.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5850 11.5690 -7.3380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7600 11.8910 -3.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0280 9.7650 -7.6450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1680 10.9300 -3.0190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5300 12.7690 -2.8360 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2650 10.1620 -8.3720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3510 8.6000 -6.7100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8810 13.9500 -2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2880 9.1030 -7.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8630 8.6400 -6.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1840 13.9710 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5390 15.0360 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4030 14.4190 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7590 14.5820 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8160 14.5990 1.3050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0760 14.7270 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9170 14.7560 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7560 14.8950 -1.0570 S 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1040 14.7980 1.2630 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3500 14.6390 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4830 14.7340 -0.4500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5320 14.3660 1.6710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8460 14.6670 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 4 7 1 0\n 6 8 2 0\n 6 9 1 0\n 7 10 1 0\n 7 11 1 0\n 9 12 1 0\n 10 13 1 0\n 11 14 1 0\n 13 14 1 0\n 12 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 20 2 0\n 19 21 2 0\n 20 22 1 0\n 21 22 1 0\n 21 23 1 0\n 23 24 1 0\n 24 25 2 0\n 24 26 1 0\n 26 27 1 0\nM END\n","name":"x0727_0_A_α-x0626_0_A_α","smiles":"CCC(=O)Nc1nc(CCCCOC(=O)[C@H](C)NC(=O)C2CCCC2)cs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5397,"computed_set":"netFPt9","computed_inspirations":[27392,27405],"numerical_scores":{"∆G_unbound":0.493327,"runtime":65.874167,"comRMSD":0.313011,"∆∆G":-9.816944,"N_constrained_atoms":24,"LE":-0.363591,"%Rank":7.444754,"∆G_bound":-9.323617,"N_hits":2,"N_unconstrained_atoms":3,"_id":4160},"text_scores":{"smiles":"CCC(=O)Nc1nc(CCCCOC(=O)[C@H](C)NC(=O)C2CCCC2)cs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4161,"sdf_info":"x0910_0_A_α-x0128_0_A_α\n RDKit 3D\n\n 23 25 0 0 0 0 0 0 0 0999 V2000\n -2.6260 14.8150 -1.8790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7720 14.6240 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9660 15.0280 0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6220 14.0270 -0.9470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0630 15.7230 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9290 14.6860 1.2150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1560 14.0840 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3960 15.3750 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8670 15.4140 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2130 14.9830 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1940 15.0330 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4980 14.6160 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2590 14.2460 2.3940 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0120 14.6310 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0940 15.1080 3.0210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0620 15.6690 2.5160 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7860 15.3640 4.3240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5060 16.0720 5.3050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1740 17.2270 4.9080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6130 15.7120 6.6480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9150 18.0140 5.7200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3700 16.5080 7.5140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9950 17.6360 7.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 3 5 1 0\n 3 6 1 0\n 4 7 1 0\n 6 7 2 0\n 5 8 1 0\n 8 9 2 0\n 8 10 1 0\n 9 11 1 0\n 10 12 2 0\n 12 13 1 0\n 11 14 2 0\n 12 14 1 0\n 13 15 1 0\n 15 16 2 0\n 15 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 19 21 1 0\n 20 22 2 0\n 21 23 2 0\n 22 23 1 0\nM END\n","name":"x0910_0_A_α-x0128_0_A_α","smiles":"Nc1ncnn1Cc1cccc(NC(=O)Nc2cccnc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5710,"computed_set":"netFPt9","computed_inspirations":[27355,27431],"numerical_scores":{"∆G_unbound":0.42698,"runtime":34.687981,"comRMSD":0.47727,"∆∆G":-8.262115,"N_constrained_atoms":22,"LE":-0.359222,"%Rank":7.466209,"∆G_bound":-7.835135,"N_hits":2,"N_unconstrained_atoms":1,"_id":4161},"text_scores":{"smiles":"Nc1ncnn1Cc1cccc(NC(=O)Nc2cccnc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4162,"sdf_info":"5l9k_B_0_B_γ-5fud_B_0_B_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -2.4220 13.0930 -4.6350 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8540 14.3860 -4.4610 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5440 14.7280 -3.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4420 14.3760 -4.9910 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3280 13.3230 -4.4150 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4470 15.6760 -3.1050 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0350 15.7550 -4.4940 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7710 16.9410 -5.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0650 18.0350 -5.8260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8590 19.0370 -6.4230 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3980 19.7500 -7.9010 S 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6550 20.7160 -7.6850 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2170 18.6390 -8.8360 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9100 20.6380 -8.2660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0900 22.0590 -7.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5320 22.4180 -7.8110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1070 22.6170 -9.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8840 23.5650 -6.9820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6390 22.7560 -9.0740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3880 23.7810 -6.9140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0730 23.7860 -8.1750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 2 0\n 11 13 1 6\n 11 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 1 0\n 17 19 1 0\n 18 20 1 0\n 19 21 1 0\n 20 21 1 0\nM CHG 1 13 -1\nM END\n","name":"5l9k_B_0_B_γ-5fud_B_0_B_α","smiles":"O=[S@]([O-])(CCN1CCOCC1)=NCC[C@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5916,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.592808,"runtime":44.147056,"comRMSD":0.619306,"∆∆G":-15.457911,"N_constrained_atoms":20,"LE":-0.736091,"%Rank":7.487664,"∆G_bound":-14.865103,"N_hits":2,"N_unconstrained_atoms":1,"_id":4162},"text_scores":{"smiles":"O=S([O-])(CCN1CCOCC1)=NCCC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4163,"sdf_info":"1HJZ_0_B_α-x0380_0_B_α\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 1.2340 21.0240 -7.5260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0770 20.1060 -7.6730 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1570 18.9010 -8.7020 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5780 19.5550 -6.2640 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3630 21.1590 -8.3250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1880 21.8600 -7.2620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5460 22.2990 -7.6240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5670 22.6850 -9.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9830 23.4700 -6.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9550 23.1340 -9.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3570 24.0090 -7.3340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3690 24.3430 -8.7850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6630 24.7880 -9.3440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8350 26.3080 -9.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9280 26.9100 -10.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2160 28.4310 -10.9750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0140 28.9840 -12.3550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7530 29.3700 -12.8150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1180 29.1070 -13.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5900 29.2650 -11.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9590 29.5970 -14.4910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5750 29.8510 -14.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2540 30.1820 -14.4970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6900 29.9630 -14.9520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7790 31.2300 -15.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2880 32.3310 -15.3580 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4730 30.9240 -15.9890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3990 31.5300 -17.3280 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 7 9 1 0\n 8 10 1 0\n 9 11 1 0\n 10 12 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 2 0\n 17 19 1 0\n 18 20 1 0\n 19 21 2 0\n 18 22 1 0\n 22 23 1 0\n 21 24 1 0\n 22 24 2 0\n 23 25 1 0\n 25 26 2 0\n 25 27 1 0\n 27 28 1 0\nM END\n","name":"1HJZ_0_B_α-x0380_0_B_α","smiles":"Cc1c(CCCCN2CCN(CCS(O)(O)O)CC2)cccc1NC(=O)CN","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5439,"computed_set":"netFPt9","computed_inspirations":[27372],"numerical_scores":{"∆G_unbound":0.477829,"runtime":46.407659,"comRMSD":0.372337,"∆∆G":-11.902066,"N_constrained_atoms":25,"LE":-0.425074,"%Rank":7.509118,"∆G_bound":-11.424237,"N_hits":2,"N_unconstrained_atoms":3,"_id":4163},"text_scores":{"smiles":"Cc1c(CCCCN2CCN(CCS(O)(O)O)CC2)cccc1NC(=O)CN","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4164,"sdf_info":"x0438_0_A_α-x0855_0_A_α\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n -8.1230 15.5010 3.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3540 15.3380 2.5430 S 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5500 14.7980 3.1670 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7470 14.0830 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4650 16.5710 1.7950 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3690 14.3450 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0900 14.8310 -0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2560 14.1460 1.5940 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2280 14.4900 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7240 14.9260 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8990 15.3390 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8430 14.4450 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5130 15.2840 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9710 14.8380 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4650 14.7580 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6380 14.6580 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1600 13.3600 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9840 13.2750 -2.3370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7700 12.1930 -3.1370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7050 11.0370 -2.7310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5980 12.5700 -4.5810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4260 11.7150 -5.1260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3000 10.7830 -6.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6800 11.7990 -4.6290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5410 10.2290 -6.2500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3600 10.8830 -5.3220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0860 8.8770 -7.4110 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 2 0\n 2 4 1 0\n 2 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 8 2 0\n 8 9 1 0\n 7 10 1 0\n 9 10 2 0\n 10 11 1 0\n 9 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 24 1 0\n 23 25 2 0\n 24 26 2 0\n 25 26 1 0\n 25 27 1 0\nM END\n","name":"x0438_0_A_α-x0855_0_A_α","smiles":"CS(=O)(=O)Cc1nc2cc(CCCOC(=O)Cn3cc(Br)cn3)ccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5420,"computed_set":"netFPt9","computed_inspirations":[27377,27423],"numerical_scores":{"∆G_unbound":0.575762,"runtime":66.818794,"comRMSD":0.267281,"∆∆G":-7.281006,"N_constrained_atoms":24,"LE":-0.269667,"%Rank":7.530573,"∆G_bound":-6.705244,"N_hits":2,"N_unconstrained_atoms":3,"_id":4164},"text_scores":{"smiles":"CS(=O)(=O)Cc1nc2cc(CCCOC(=O)Cn3cc(Br)cn3)ccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4165,"sdf_info":"x0128_0_A_α-x0910_0_A_α\n RDKit 3D\n\n 23 25 0 0 0 0 0 0 0 0999 V2000\n -6.6050 14.7240 2.4800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7940 15.1720 3.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8070 15.4590 2.4010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2700 14.7680 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6760 15.2620 4.4010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3550 14.5320 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0110 15.0280 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2210 14.5530 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8960 15.0440 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4610 16.0620 5.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6510 15.3130 -1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9990 14.8080 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1450 17.2180 4.8790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5790 15.6870 6.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6180 14.3370 -1.4340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9020 17.9780 5.7090 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3500 16.4520 7.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9880 17.5820 6.9900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7000 14.5760 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9680 14.5550 0.8290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4410 14.8680 -0.6980 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8760 14.8370 1.5360 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0200 15.0250 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 6 8 1 0\n 7 9 2 0\n 5 10 1 0\n 9 11 1 0\n 8 12 2 0\n 9 12 1 0\n 10 13 2 0\n 10 14 1 0\n 11 15 1 0\n 13 16 1 0\n 14 17 2 0\n 16 18 2 0\n 17 18 1 0\n 15 19 1 0\n 19 20 1 0\n 19 21 2 0\n 20 22 1 0\n 21 23 1 0\n 22 23 2 0\nM END\n","name":"x0128_0_A_α-x0910_0_A_α","smiles":"O=C(Nc1cccnc1)Nc1cccc(CNc2ncn[nH]2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5715,"computed_set":"netFPt9","computed_inspirations":[27355,27431],"numerical_scores":{"∆G_unbound":0.783606,"runtime":47.901309,"comRMSD":0.459469,"∆∆G":-7.381438,"N_constrained_atoms":22,"LE":-0.320932,"%Rank":7.552027,"∆G_bound":-6.597831,"N_hits":2,"N_unconstrained_atoms":1,"_id":4165},"text_scores":{"smiles":"O=C(Nc1cccnc1)Nc1cccc(CNc2ncn[nH]2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4166,"sdf_info":"2fav_B_0_B_γ-5cms_F_6_F_β\n RDKit 3D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n -0.3590 12.6350 -4.7130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2670 14.0520 -4.5070 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2970 14.3670 -3.0150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1060 14.5510 -4.9320 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0840 13.5210 -4.8170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7940 15.2650 -2.7180 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3250 15.7190 -3.9760 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7340 17.0970 -4.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9210 17.5950 -5.7130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2850 17.3250 -6.3850 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5900 18.2030 -6.1980 P 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1340 19.6660 -6.5390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7850 17.6840 -6.8790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8000 18.2480 -4.6240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3800 20.0410 -7.8690 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5860 20.6540 -8.7000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7860 20.9560 -7.7690 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1240 18.7010 -8.7230 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 13 2 0\n 11 14 1 1\n 12 15 1 0\n 15 16 1 0\n 15 17 2 0\n 15 18 1 0\nM END\n","name":"2fav_B_0_B_γ-5cms_F_6_F_β","smiles":"O=P(O)(O)O[P@](=O)(O)OCC[C@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5917,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.594509,"runtime":29.64066,"comRMSD":0.520431,"∆∆G":-12.645485,"N_constrained_atoms":17,"LE":-0.702527,"%Rank":7.573482,"∆G_bound":-11.050977,"N_hits":2,"N_unconstrained_atoms":1,"_id":4166},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OCCC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4167,"sdf_info":"x0574_0_A_α-x0962_0_A_α\n RDKit 3D\n\n 13 14 0 0 0 0 0 0 0 0999 V2000\n 0.1620 14.0490 2.1470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9040 14.2980 1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0440 14.3270 1.9870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8840 14.5830 -0.2620 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0250 14.5640 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6140 14.7380 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3690 14.6290 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5360 14.9890 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3130 14.8620 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9010 15.0460 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1190 15.1680 -2.5780 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6510 14.9190 0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0050 14.5750 2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 5 6 2 0\n 5 7 1 0\n 6 8 1 0\n 7 9 2 0\n 8 10 2 0\n 9 10 1 0\n 8 11 1 0\n 9 12 1 0\n 12 13 1 0\nM END\n","name":"x0574_0_A_α-x0962_0_A_α","smiles":"COc1cc(N)c2sc(N)nc2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5794,"computed_set":"netFPt9","computed_inspirations":[27386,27447],"numerical_scores":{"∆G_unbound":0.06418,"runtime":25.743897,"comRMSD":0.56103,"∆∆G":-8.906984,"N_constrained_atoms":13,"LE":-0.685153,"%Rank":7.594937,"∆G_bound":-8.842804,"N_hits":2,"N_unconstrained_atoms":0,"_id":4167},"text_scores":{"smiles":"COc1cc(N)c2sc(N)nc2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4168,"sdf_info":"x0962_2_B_α-x0290_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -11.1810 16.2920 1.8580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0850 15.3850 1.6110 C 0 0 1 0 0 0 0 0 0 0 0 0\n -9.3250 15.8010 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2660 15.2840 2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1180 14.9160 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1050 16.2890 3.7820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5220 14.2400 3.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7800 13.8930 0.9650 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2910 15.8110 4.7730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9320 14.5730 4.5390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4750 14.1350 1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3010 14.4210 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4590 14.4150 -0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1190 14.6610 1.3540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8380 14.6310 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8240 14.5660 1.7300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6110 14.6590 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5640 14.5300 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3020 14.6200 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0500 14.6470 -2.4960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2540 14.5540 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 4 7 2 0\n 5 8 1 0\n 6 9 1 0\n 7 10 1 0\n 9 10 2 0\n 8 11 1 0\n 11 12 1 0\n 12 13 2 0\n 12 14 1 0\n 14 15 1 0\n 15 16 2 0\n 15 17 1 0\n 16 18 1 0\n 17 19 2 0\n 19 20 1 0\n 18 21 2 0\n 19 21 1 0\nM END\n","name":"x0962_2_B_α-x0290_0_A_α","smiles":"Cc1ccnc(NC(=O)CNCC[C@H](N)c2cnc[nH]2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5689,"computed_set":"netFPt9","computed_inspirations":[27367,27447],"numerical_scores":{"∆G_unbound":1.674617,"runtime":36.179472,"comRMSD":0.42287,"∆∆G":-7.152566,"N_constrained_atoms":20,"LE":-0.340598,"%Rank":7.616391,"∆G_bound":-5.477948,"N_hits":2,"N_unconstrained_atoms":1,"_id":4168},"text_scores":{"smiles":"Cc1ccnc(NC(=O)CNCCC(N)c2cnc[nH]2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4169,"sdf_info":"x0592_0_A_α-x0628_0_A_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n -2.7200 14.8090 0.8120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3810 14.6060 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7870 14.2780 -1.4700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8080 14.7610 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3670 14.0500 -1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6640 15.2640 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6740 14.4560 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2250 12.7110 -2.4360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9460 15.2700 -0.9580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9270 14.7740 0.2880 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1610 14.6220 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0710 12.5820 -3.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9080 14.1480 2.4450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4150 11.7650 -4.8140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1370 15.1040 3.1680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8630 10.6250 -5.3330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2360 12.0820 -5.4460 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6460 13.2170 -5.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9170 10.2950 -6.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0910 11.1610 -6.3740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0000 9.0790 -7.1090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7850 12.9200 -4.2790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2850 12.2290 -3.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7820 11.1150 -2.9880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4470 12.9820 -1.9270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 4 7 2 0\n 5 8 1 0\n 6 9 2 0\n 7 10 1 0\n 9 10 1 0\n 10 11 1 0\n 8 12 1 0\n 11 13 1 0\n 12 14 1 0\n 13 15 1 0\n 14 16 2 0\n 14 17 1 0\n 17 18 1 0\n 16 19 1 0\n 17 20 1 0\n 19 20 2 0\n 19 21 1 0\n 18 22 1 0\n 22 23 1 0\n 23 24 2 0\n 23 25 1 0\nM END\n","name":"x0592_0_A_α-x0628_0_A_α","smiles":"Cc1nc(CCCN=C(N)c2cnn(CCO)c2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5541,"computed_set":"netFPt9","computed_inspirations":[27389,27393],"numerical_scores":{"∆G_unbound":0.419748,"runtime":39.389459,"comRMSD":0.287176,"∆∆G":-3.732992,"N_constrained_atoms":23,"LE":-0.14932,"%Rank":7.637846,"∆G_bound":-3.313244,"N_hits":2,"N_unconstrained_atoms":2,"_id":4169},"text_scores":{"smiles":"Cc1nc(CCCN=C(N)c2cnn(CCO)c2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4170,"sdf_info":"x0104_0_A_β-5L9K_0_A_γ\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -6.7350 14.8670 2.5600 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1780 14.7670 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9740 14.6140 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7990 14.8170 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1810 14.7200 -0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3770 14.5120 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9900 14.5640 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4460 14.4370 -2.4620 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3530 15.3190 -2.7390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9440 14.6630 -2.8440 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9140 15.6060 -3.2200 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7960 13.5420 -3.8890 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0030 13.0540 -4.4400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8840 15.6110 -4.6460 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8540 14.1220 -4.9550 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3030 16.4300 -5.1430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4490 13.5500 -4.7500 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 5 7 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 6\n 10 11 1 0\n 10 12 1 0\n 12 13 1 6\n 11 14 1 0\n 12 15 1 0\n 14 15 1 0\n 14 16 1 1\n 15 17 1 1\nM END\n","name":"x0104_0_A_β-5L9K_0_A_γ","smiles":"C[C@@H]1O[C@@H](COc2ccc(N)cn2)[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5795,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.82928,"runtime":36.208669,"comRMSD":0.486619,"∆∆G":-5.762427,"N_constrained_atoms":17,"LE":-0.338966,"%Rank":7.659301,"∆G_bound":-3.933147,"N_hits":2,"N_unconstrained_atoms":0,"_id":4170},"text_scores":{"smiles":"CC1OC(COc2ccc(N)cn2)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4171,"sdf_info":"x0574_0_A_α-x0933_0_A_α\n RDKit 3D\n\n 12 13 0 0 0 0 0 0 0 0999 V2000\n 0.1450 14.0400 2.1130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9310 14.3000 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0670 14.3110 1.9700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9360 14.6270 -0.2860 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0580 14.5640 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6580 14.7740 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4010 14.6130 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6030 15.0490 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3510 14.8690 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9580 15.0920 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6840 14.9150 0.7430 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0150 14.5790 2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 5 6 2 0\n 5 7 1 0\n 6 8 1 0\n 7 9 2 0\n 8 10 2 0\n 9 10 1 0\n 9 11 1 0\n 11 12 1 0\nM END\n","name":"x0574_0_A_α-x0933_0_A_α","smiles":"COc1ccc2sc(N)nc2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":195,"computed_set":"netFPt9","computed_inspirations":[27386,27440],"numerical_scores":{"∆G_unbound":0.052698,"runtime":29.475119,"comRMSD":0.540957,"∆∆G":-8.40644,"N_constrained_atoms":12,"LE":-0.700537,"%Rank":7.680755,"∆G_bound":-8.353742,"N_hits":2,"N_unconstrained_atoms":0,"_id":4171},"text_scores":{"smiles":"COc1ccc2sc(N)nc2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4172,"sdf_info":"x0864_0_A_α-x0849_0_A_α\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n 1.5620 11.7150 -6.9880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5090 11.2720 -6.5630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1320 11.7570 -5.4430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1380 10.1340 -7.2500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5020 12.8910 -4.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2910 11.1970 -4.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2670 9.6140 -6.7580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6770 12.7100 -3.3010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1190 8.1750 -7.5820 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8650 10.1560 -5.5570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6600 11.4260 -2.8600 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8210 13.7530 -2.5690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9810 13.6320 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2060 14.0590 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2620 14.0950 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3470 14.4280 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4830 14.7980 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3320 14.4560 1.7550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4230 14.7920 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6830 15.1700 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8560 15.1970 -2.7800 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4630 15.1200 1.8340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7760 15.5190 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6010 15.4690 1.2410 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 3 6 1 0\n 4 7 2 0\n 5 8 1 0\n 7 9 1 0\n 6 10 2 0\n 7 10 1 0\n 8 11 1 0\n 8 12 2 3\n 12 13 1 0\n 13 14 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 2 0\n 15 18 1 0\n 17 19 1 0\n 18 19 2 0\n 17 20 1 0\n 20 21 1 0\n 19 22 1 0\n 20 23 2 0\n 22 24 2 0\n 23 24 1 0\nM END\n","name":"x0864_0_A_α-x0849_0_A_α","smiles":"O=c1cc(Br)ccn1CC(O)=NCc1cnc2nccc(Br)c2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5725,"computed_set":"netFPt9","computed_inspirations":[27421,27424],"numerical_scores":{"∆G_unbound":0.940704,"runtime":52.502928,"comRMSD":0.453315,"∆∆G":-6.29916,"N_constrained_atoms":23,"LE":-0.262465,"%Rank":7.70221,"∆G_bound":-5.358456,"N_hits":2,"N_unconstrained_atoms":1,"_id":4172},"text_scores":{"smiles":"O=c1cc(Br)ccn1CC(O)=NCc1cnc2nccc(Br)c2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4173,"sdf_info":"x1012_0_A_α-x0628_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -0.2780 18.3440 -4.7860 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3150 17.4910 -4.8390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4290 17.9320 -4.9290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0250 16.1680 -4.7650 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9810 15.2140 -4.1500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3960 15.8390 -4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4180 14.4020 -2.9690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8510 15.1050 -3.6560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0710 13.9070 -3.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7070 12.7500 -2.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0350 11.5250 -2.6180 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3020 13.1370 -1.6090 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7300 12.6680 -3.9530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0610 12.7090 -5.3550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0140 11.7150 -5.6530 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3010 10.8230 -6.6130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2690 11.4710 -5.1550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0020 12.2030 -4.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7740 10.4310 -5.7870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7940 10.0700 -6.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9320 8.9290 -7.5720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 5 7 1 0\n 6 8 1 0\n 7 9 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 12 1 0\n 10 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 17 1 0\n 17 18 1 0\n 17 19 2 0\n 16 20 2 0\n 19 20 1 0\n 20 21 1 0\nM END\n","name":"x1012_0_A_α-x0628_0_A_α","smiles":"Cc1nc(C)n(CCC(O)(O)C2CCN(C(N)=O)CC2)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5796,"computed_set":"netFPt9","computed_inspirations":[27393,27453],"numerical_scores":{"∆G_unbound":0.957987,"runtime":44.139046,"comRMSD":0.520039,"∆∆G":-5.172311,"N_constrained_atoms":21,"LE":-0.246301,"%Rank":7.723664,"∆G_bound":-4.214323,"N_hits":2,"N_unconstrained_atoms":0,"_id":4173},"text_scores":{"smiles":"Cc1nc(C)n(CCC(O)(O)C2CCN(C(N)=O)CC2)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4174,"sdf_info":"5CB5_0_N_δ-x0587_0_A_α\n RDKit 3D\n\n 22 24 0 0 0 0 0 0 0 0999 V2000\n -3.6750 15.3260 1.8240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4870 15.4070 1.0110 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5980 14.8080 -0.3770 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4120 14.7910 1.7390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2630 15.2510 -0.9430 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5100 15.3330 -1.3820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1380 14.5770 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4100 14.9310 -2.3330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7690 15.3870 -2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1500 14.5600 -0.3690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7590 14.6000 -1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4330 13.3160 -1.8980 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3240 15.1180 -2.6710 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7410 14.6430 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0720 14.5700 -0.6010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2290 14.7610 0.8900 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9020 14.6350 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0970 14.8210 1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4570 14.7690 1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3970 14.8590 2.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8750 14.8170 4.1470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5990 14.9880 2.6970 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 3 5 1 0\n 3 6 1 6\n 4 7 1 0\n 5 8 1 6\n 6 9 1 0\n 8 9 1 0\n 5 10 1 0\n 7 10 1 0\n 6 11 1 0\n 11 12 1 0\n 11 13 1 0\n 11 14 1 0\n 14 15 2 0\n 14 16 1 0\n 15 17 1 0\n 16 18 2 0\n 17 19 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 22 2 0\nM END\n","name":"5CB5_0_N_δ-x0587_0_A_α","smiles":"NC(=O)c1cnc(C(F)(F)N2CN[C@@H]3NCN[C@H](N)[C@H]32)nc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5797,"computed_set":"netFPt9","computed_inspirations":[27387],"numerical_scores":{"∆G_unbound":2.976553,"runtime":33.913697,"comRMSD":0.457388,"∆∆G":-1.885746,"N_constrained_atoms":22,"LE":-0.085716,"%Rank":7.745119,"∆G_bound":1.090807,"N_hits":2,"N_unconstrained_atoms":0,"_id":4174},"text_scores":{"smiles":"NC(=O)c1cnc(C(F)(F)N2CNC3NCNC(N)C32)nc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4175,"sdf_info":"x1015_0_A_α-x0926_0_A_α\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n -1.5270 14.2850 -3.9680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1530 13.6260 -3.8820 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2250 12.1530 -3.9040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4570 13.7270 -2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3640 14.5110 -1.4820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4700 11.6410 -2.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2470 12.6650 -2.3680 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5830 11.3920 -5.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4260 10.5360 -2.2500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5220 15.6540 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0110 11.6230 -6.2970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5400 10.3760 -4.9510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2300 15.5720 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3450 10.8610 -7.4130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8990 9.6120 -6.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3010 9.8560 -7.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7590 15.6840 -0.1690 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.7490 8.9130 -8.6530 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2950 14.9910 -1.3560 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5530 15.3170 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8640 15.0480 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6980 15.1870 -1.4650 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5310 15.1050 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7540 15.0650 -0.4680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 3 8 1 0\n 6 9 2 0\n 5 10 1 0\n 8 11 2 0\n 8 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 2 0\n 14 16 2 0\n 15 16 1 0\n 17 13 1 1\n 16 18 1 0\n 17 19 1 0\n 17 20 1 0\n 20 21 2 0\n 19 22 1 0\n 21 23 1 0\n 22 23 1 0\n 23 24 2 0\nM END\n","name":"x1015_0_A_α-x0926_0_A_α","smiles":"C[C@H]1C(=NCC[C@@H]2C=CC(=O)NN2)NC(=O)N1c1ccc(Cl)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5530,"computed_set":"netFPt9","computed_inspirations":[27439,27454],"numerical_scores":{"∆G_unbound":0.449266,"runtime":47.109895,"comRMSD":0.326447,"∆∆G":-6.679912,"N_constrained_atoms":22,"LE":-0.27833,"%Rank":7.766574,"∆G_bound":-6.230647,"N_hits":2,"N_unconstrained_atoms":2,"_id":4175},"text_scores":{"smiles":"CC1C(=NCCC2C=CC(=O)NN2)NC(=O)N1c1ccc(Cl)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4176,"sdf_info":"x0465_0_A_α-x0689_0_A_α\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n 1.8130 13.2770 -5.4030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5850 12.5970 -4.8550 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5720 11.2630 -5.3210 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6560 12.5660 -3.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7510 13.5970 -2.5830 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6230 11.3500 -2.7540 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5750 10.6240 -5.6560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8220 13.4930 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7240 9.6270 -6.6170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6980 11.0370 -4.9350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3100 9.1860 -7.3460 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9670 9.0460 -6.8560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9480 10.4600 -5.1700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3530 14.0090 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0800 9.4620 -6.1320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4840 14.4410 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4020 14.0850 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5610 14.9020 -0.3830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4540 14.5380 1.6820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5050 14.9350 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5840 15.4030 1.6620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8560 14.9980 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 4 6 1 0\n 3 7 1 0\n 5 8 1 0\n 7 9 2 0\n 7 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 2 0\n 8 14 1 0\n 12 15 2 0\n 13 15 1 0\n 14 16 2 0\n 14 17 1 0\n 16 18 1 0\n 17 19 2 0\n 18 20 2 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\nM END\n","name":"x0465_0_A_α-x0689_0_A_α","smiles":"CNc1ncc(CN=C(O)[C@@H](C)Oc2ccccc2F)cn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5709,"computed_set":"netFPt9","computed_inspirations":[27378,27401],"numerical_scores":{"∆G_unbound":0.869293,"runtime":47.075135,"comRMSD":0.438463,"∆∆G":-7.037937,"N_constrained_atoms":21,"LE":-0.319906,"%Rank":7.788028,"∆G_bound":-6.168644,"N_hits":2,"N_unconstrained_atoms":1,"_id":4176},"text_scores":{"smiles":"CNc1ncc(CN=C(O)[C@@H](C)Oc2ccccc2F)cn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4177,"sdf_info":"x0626_0_A_α-x0950_1_A_α\n RDKit 3D\n\n 19 19 0 0 0 0 0 0 0 0999 V2000\n -4.8710 14.8810 1.4340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0690 14.7080 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1260 14.8500 -0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6510 14.8040 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2970 14.3520 1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4480 14.6500 1.3760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7490 14.9210 -0.8550 S 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5900 14.6600 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0600 14.7510 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5280 14.6180 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0770 14.4510 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7160 14.8020 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3810 13.9870 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3300 12.9310 -2.0920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9550 12.0400 -3.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3540 12.4980 -4.4620 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3640 10.9900 -2.8210 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0290 13.9470 -4.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6880 11.7060 -5.4490 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 7 9 1 0\n 6 10 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 17 2 0\n 16 18 1 6\n 16 19 1 0\nM END\n","name":"x0626_0_A_α-x0950_1_A_α","smiles":"CCC(=O)Nc1nc(CCCOC(=O)[C@H](C)O)cs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5451,"computed_set":"netFPt9","computed_inspirations":[27392,30187],"numerical_scores":{"∆G_unbound":0.205846,"runtime":31.84516,"comRMSD":0.248115,"∆∆G":-8.502999,"N_constrained_atoms":17,"LE":-0.447526,"%Rank":7.809483,"∆G_bound":-8.297154,"N_hits":2,"N_unconstrained_atoms":2,"_id":4177},"text_scores":{"smiles":"CCC(=O)Nc1nc(CCCOC(=O)[C@H](C)O)cs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4178,"sdf_info":"5LW0_1_B_γ-6WOJ_0_C_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.4270 12.4200 -3.8560 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3770 13.2860 -3.5700 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7530 14.3710 -2.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0960 14.0670 -4.7790 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4920 14.0020 -4.7130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2060 15.5430 -3.1190 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4700 15.4150 -4.4680 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0160 16.6630 -5.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2750 17.8610 -5.6320 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4050 19.0780 -6.0300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7270 18.9070 -4.3940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1990 17.9330 -6.9520 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0540 19.5850 -7.4880 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3010 20.2050 -7.8680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7390 21.1070 -7.7340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0620 18.5130 -8.7270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\nM CHG 2 11 -1 15 -1\nM END\n","name":"5LW0_1_B_γ-6WOJ_0_C_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5903,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.683631,"runtime":24.277092,"comRMSD":0.551964,"∆∆G":-8.19027,"N_constrained_atoms":16,"LE":-0.511892,"%Rank":7.830938,"∆G_bound":-7.506639,"N_hits":2,"N_unconstrained_atoms":0,"_id":4178},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4179,"sdf_info":"x0574_0_A_α-x0900_0_A_α\n RDKit 3D\n\n 12 13 0 0 0 0 0 0 0 0999 V2000\n 0.1470 14.0430 2.1090 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9280 14.3010 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0660 14.3130 1.9710 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9330 14.6250 -0.2880 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0560 14.5640 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6580 14.7710 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4010 14.6140 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6040 15.0430 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3530 14.8660 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9600 15.0850 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6860 14.9140 0.7460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0230 14.5740 2.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 5 6 2 0\n 5 7 1 0\n 6 8 1 0\n 7 9 2 0\n 8 10 2 0\n 9 10 1 0\n 9 11 1 0\n 11 12 1 0\nM END\n","name":"x0574_0_A_α-x0900_0_A_α","smiles":"COc1ccc2sc(N)nc2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":195,"computed_set":"netFPt9","computed_inspirations":[27386,27427],"numerical_scores":{"∆G_unbound":0.052698,"runtime":27.269223,"comRMSD":0.54197,"∆∆G":-8.39637,"N_constrained_atoms":12,"LE":-0.699697,"%Rank":7.852392,"∆G_bound":-8.343671,"N_hits":2,"N_unconstrained_atoms":0,"_id":4179},"text_scores":{"smiles":"COc1ccc2sc(N)nc2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4180,"sdf_info":"x0465_0_A_α-x0662_0_A_α\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n 2.0130 13.2420 -4.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6980 12.5420 -4.6340 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6210 11.4140 -5.5230 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7340 12.0980 -3.1620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0170 12.8410 -2.2330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4290 10.7970 -2.9500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6020 10.8010 -5.6270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7020 9.6840 -6.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7260 11.2460 -4.9350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4080 9.2540 -7.1430 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9090 9.0100 -6.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9410 10.5700 -5.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0440 8.4200 -8.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0330 9.4550 -5.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8670 8.8610 -9.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8580 7.7890 -9.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6140 8.2810 -11.0470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2490 9.4250 -11.5220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9670 9.9630 -12.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9150 9.2260 -13.2530 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8230 11.2300 -13.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3670 10.0170 -14.2400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7460 11.2310 -14.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4210 9.5300 -15.0970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 2 0\n 4 6 1 0\n 3 7 1 0\n 7 8 2 0\n 7 9 1 0\n 8 10 1 0\n 8 11 1 0\n 9 12 2 0\n 10 13 1 0\n 11 14 2 0\n 12 14 1 0\n 13 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 2 3\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 20 22 1 0\n 21 23 2 0\n 22 23 1 0\n 22 24 1 0\nM END\n","name":"x0465_0_A_α-x0662_0_A_α","smiles":"C[C@@H](Oc1ccccc1OCCCN=Cc1ccn(C)n1)C(=O)O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5384,"computed_set":"netFPt9","computed_inspirations":[27378,27396],"numerical_scores":{"∆G_unbound":1.425208,"runtime":49.328144,"comRMSD":0.150072,"∆∆G":-5.24085,"N_constrained_atoms":21,"LE":-0.218369,"%Rank":7.873847,"∆G_bound":-3.815642,"N_hits":2,"N_unconstrained_atoms":3,"_id":4180},"text_scores":{"smiles":"C[C@@H](Oc1ccccc1OCCCN=Cc1ccn(C)n1)C(=O)O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4181,"sdf_info":"x1012_0_A_α-x0128_0_A_α\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n -0.5050 18.0390 -4.9260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2690 16.9310 -4.8190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5290 17.0520 -4.6660 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5460 15.7710 -4.8790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2030 15.7530 -4.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1760 14.4830 -5.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8640 15.7510 -4.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4470 15.3980 -3.0840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1710 13.5420 -4.0020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2030 14.4730 -3.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7730 14.6910 -2.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0190 13.8680 -3.0590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3330 12.6450 -2.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2260 14.7540 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3710 11.4740 -2.9080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5490 12.7040 -1.0460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5730 14.5090 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3460 15.0390 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0470 14.5380 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8250 15.0680 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1790 14.8130 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6040 14.8490 2.5500 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8350 15.2260 3.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8480 15.4250 2.3950 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7210 15.3510 4.4410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5140 16.0950 5.3390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1600 17.2470 4.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7060 15.7640 6.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9460 18.0460 5.6380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5110 16.5680 7.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1030 17.6880 6.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 1 0\n 6 9 1 0\n 7 10 1 0\n 8 11 1 0\n 9 12 1 0\n 10 12 1 0\n 12 13 1 0\n 11 14 1 0\n 13 15 1 0\n 13 16 2 0\n 14 17 2 0\n 14 18 1 0\n 17 19 1 0\n 18 20 2 0\n 19 21 2 0\n 20 21 1 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 26 28 1 0\n 27 29 1 0\n 28 30 2 0\n 29 31 2 0\n 30 31 1 0\nM END\n","name":"x1012_0_A_α-x0128_0_A_α","smiles":"NC(=NCCCc1ccc(NC(=O)Nc2cccnc2)cc1)N1CCC(C(=O)O)CC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5394,"computed_set":"netFPt9","computed_inspirations":[27355,27453],"numerical_scores":{"∆G_unbound":2.283881,"runtime":65.270124,"comRMSD":0.389515,"∆∆G":-9.421484,"N_constrained_atoms":28,"LE":-0.303919,"%Rank":7.895301,"∆G_bound":-7.137603,"N_hits":2,"N_unconstrained_atoms":3,"_id":4181},"text_scores":{"smiles":"NC(=NCCCc1ccc(NC(=O)Nc2cccnc2)cc1)N1CCC(C(=O)O)CC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4182,"sdf_info":"x0548_1_B_α-x0548_0_B_α\n RDKit 3D\n\n 15 16 0 0 0 0 0 0 0 0999 V2000\n -6.1280 34.8150 8.7040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5390 34.7590 8.5310 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0470 35.5420 7.5350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6210 36.7800 7.2370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1470 34.9300 6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2770 37.4750 6.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9400 35.6700 5.9900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7050 37.1350 5.9450 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.8330 38.4050 5.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5500 39.1240 5.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1050 37.9140 4.7690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0330 38.6140 4.5330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2860 40.2020 6.1610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2000 40.1480 7.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8950 40.2210 6.6140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 4 6 1 0\n 5 7 2 0\n 6 8 1 0\n 8 7 1 6\n 6 9 2 0\n 9 10 1 0\n 8 11 1 0\n 9 12 1 0\n 11 12 2 0\n 10 13 1 0\n 13 14 1 0\n 13 15 1 0\nM END\n","name":"x0548_1_B_α-x0548_0_B_α","smiles":"COC1=CC2=C(CN(C)C)C=N[C@H]2C=C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5798,"computed_set":"netFPt9","computed_inspirations":[27384],"numerical_scores":{"∆G_unbound":0.136758,"runtime":27.76282,"comRMSD":0.391287,"∆∆G":-3.527293,"N_constrained_atoms":15,"LE":-0.235153,"%Rank":7.916756,"∆G_bound":-3.390535,"N_hits":2,"N_unconstrained_atoms":0,"_id":4182},"text_scores":{"smiles":"COC1=CC2=C(CN(C)C)C=NC2C=C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4183,"sdf_info":"x0662_0_A_β-x0805_0_A_β\n RDKit 3D\n\n 19 20 0 0 0 0 0 0 0 0999 V2000\n 1.5880 10.5170 -10.3480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7460 10.2010 -9.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1640 9.1530 -9.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7960 10.9250 -8.0780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0440 10.6300 -7.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0090 8.8380 -8.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0450 11.4550 -5.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9540 9.5720 -7.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6980 11.2800 -4.8100 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0270 12.4020 -5.8050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6100 12.8660 -4.5590 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6630 13.2130 -3.4350 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.2840 14.1070 -4.7720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3330 12.1460 -2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5170 13.9750 -3.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5840 15.3290 -4.4200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0520 10.9240 -2.9300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3160 12.3890 -1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0510 15.3000 -4.4400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 8 2 0\n 7 9 2 0\n 7 10 1 0\n 11 10 1 6\n 11 12 1 0\n 11 13 1 0\n 12 14 1 6\n 12 15 1 0\n 13 16 1 0\n 14 17 1 0\n 14 18 2 0\n 15 19 1 0\n 16 19 1 0\nM END\n","name":"x0662_0_A_β-x0805_0_A_β","smiles":"Nc1cccc(C(=O)O[C@H]2OCCC[C@H]2C(=O)O)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5799,"computed_set":"netFPt9","computed_inspirations":[27396,27416],"numerical_scores":{"∆G_unbound":1.916105,"runtime":37.89137,"comRMSD":0.464223,"∆∆G":-3.896143,"N_constrained_atoms":19,"LE":-0.20506,"%Rank":7.938211,"∆G_bound":-1.980038,"N_hits":2,"N_unconstrained_atoms":0,"_id":4183},"text_scores":{"smiles":"Nc1cccc(C(=O)OC2OCCCC2C(=O)O)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4184,"sdf_info":"x0855_0_A_α-x0591_0_A_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n 1.6340 12.9070 -2.4960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9540 12.0930 -3.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5760 12.3980 -4.7070 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6050 10.9480 -2.8950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0110 13.7970 -4.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4430 11.5050 -5.1570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3990 13.7360 -5.0390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3430 10.6210 -6.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6400 11.4270 -4.6410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2040 15.0280 -4.8570 S 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5730 9.9680 -6.2350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3670 10.5070 -5.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0590 8.5960 -7.4490 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1740 16.3700 -4.7260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0650 15.1910 -6.1100 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3610 14.8790 -3.5330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0700 14.7280 -2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6970 14.9280 -3.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0760 14.6390 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6830 14.8460 -2.9260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3980 14.7040 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5900 14.6300 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4670 14.6550 0.6230 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6650 14.5530 -1.3470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4690 14.6760 1.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 3 5 1 1\n 3 6 1 0\n 5 7 1 0\n 6 8 1 0\n 6 9 1 0\n 7 10 2 0\n 8 11 2 0\n 9 12 2 0\n 11 12 1 0\n 11 13 1 0\n 10 14 1 1\n 10 15 2 0\n 10 16 1 0\n 16 17 2 0\n 16 18 1 0\n 17 19 1 0\n 18 20 2 0\n 19 21 2 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 24 2 0\n 23 25 1 0\nM END\n","name":"x0855_0_A_α-x0591_0_A_α","smiles":"CNC(=O)c1ccc([S@](N)(=O)=NC[C@@H](C(=O)O)n2cc(Br)cn2)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5800,"computed_set":"netFPt9","computed_inspirations":[27388,27423],"numerical_scores":{"∆G_unbound":2.786819,"runtime":39.605485,"comRMSD":0.450989,"∆∆G":-5.265592,"N_constrained_atoms":24,"LE":-0.210624,"%Rank":7.959665,"∆G_bound":-2.478774,"N_hits":2,"N_unconstrained_atoms":1,"_id":4184},"text_scores":{"smiles":"CNC(=O)c1ccc(S(N)(=O)=NCC(C(=O)O)n2cc(Br)cn2)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4185,"sdf_info":"x0371_0_A_β-x0766_0_A_α\n RDKit 3D\n\n 21 24 0 0 0 0 0 0 0 0999 V2000\n -8.2730 14.6460 1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9710 14.7320 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8130 14.7920 1.5160 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9770 14.7780 -0.4640 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9190 14.8160 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7150 14.8500 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5750 14.7930 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0700 14.9180 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9590 14.7640 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7410 14.8550 -2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8660 14.8210 -3.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6640 14.6310 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6260 14.6450 -2.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4390 14.4880 -3.6020 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7750 13.7000 -3.1270 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2990 15.7420 -4.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5470 12.3940 -2.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5510 13.6580 -4.4230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5030 15.1440 -4.7720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6350 12.3190 -1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2460 11.3330 -3.2130 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 2 0\n 5 6 1 0\n 5 7 2 0\n 6 8 1 0\n 7 9 1 0\n 8 10 2 0\n 9 10 1 0\n 10 11 1 0\n 9 12 2 0\n 11 13 2 0\n 12 13 1 0\n 14 13 1 1\n 14 15 1 0\n 14 16 1 0\n 15 17 1 6\n 15 18 1 0\n 16 19 1 0\n 18 19 1 0\n 17 20 2 0\n 17 21 1 0\nM END\n","name":"x0371_0_A_β-x0766_0_A_α","smiles":"CC1=Nc2cc3c(cc2=N1)C=C([C@H]1CCC[C@@H]1C(=O)O)C=3","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5801,"computed_set":"netFPt9","computed_inspirations":[27371,27411],"numerical_scores":{"∆G_unbound":0.225603,"runtime":33.397676,"comRMSD":0.562991,"∆∆G":-6.833666,"N_constrained_atoms":21,"LE":-0.325413,"%Rank":7.98112,"∆G_bound":-6.608063,"N_hits":2,"N_unconstrained_atoms":0,"_id":4185},"text_scores":{"smiles":"CC1=Nc2cc3c(cc2=N1)C=C(C1CCCC1C(=O)O)C=3","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4186,"sdf_info":"3q6z_0_A_γ-5cb5_Q_0_Q_β\n RDKit 3D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n -1.0140 12.5390 -4.4300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7860 13.9570 -4.3520 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1400 14.4560 -2.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7060 14.2430 -4.4580 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4680 13.1220 -4.0290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0810 15.3200 -2.4950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8780 15.4730 -3.5610 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7400 16.8580 -4.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2660 16.8280 -5.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1260 17.0140 -5.5160 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7330 18.3530 -6.0780 P 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4780 19.2110 -6.4490 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7800 18.1710 -7.0790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2380 19.1870 -4.8160 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2330 19.9120 -7.8190 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6620 20.4440 -8.2780 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8070 20.9640 -7.7890 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0060 18.7150 -8.8570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 13 2 0\n 11 14 1 1\n 12 15 1 0\n 15 16 1 0\n 15 17 2 0\n 15 18 1 0\nM END\n","name":"3q6z_0_A_γ-5cb5_Q_0_Q_β","smiles":"O=P(O)(O)O[P@](=O)(O)OCC[C@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5917,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.594509,"runtime":36.371971,"comRMSD":0.508612,"∆∆G":-12.025921,"N_constrained_atoms":17,"LE":-0.668107,"%Rank":8.002575,"∆G_bound":-10.431412,"N_hits":2,"N_unconstrained_atoms":1,"_id":4186},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OCCC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4187,"sdf_info":"5CB5_0_E_α-5dus_0_A_β\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.6150 21.7800 -7.9570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6120 20.3030 -7.6950 P 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0950 19.7190 -6.2990 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9410 21.8050 -8.7190 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8470 20.5810 -7.6610 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9660 19.0840 -8.6830 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9460 21.0740 -8.0160 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5600 23.2060 -8.8340 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.3830 23.3610 -9.9950 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6020 18.2500 -5.9910 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5620 21.9300 -7.0480 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.4000 23.3730 -7.5710 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.9120 21.5380 -6.7870 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6520 23.9660 -7.9420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3160 17.3270 -5.8630 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6940 17.6580 -6.7980 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9340 18.4030 -4.4620 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 4 8 1 0\n 8 9 1 6\n 3 10 1 0\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 11 13 1 6\n 12 14 1 6\n 10 15 1 0\n 10 16 2 0\n 10 17 1 0\nM END\n","name":"5CB5_0_E_α-5dus_0_A_β","smiles":"O=P(O)(O)O[P@@](=O)(O)C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5891,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.703844,"runtime":34.730192,"comRMSD":0.70461,"∆∆G":-13.017844,"N_constrained_atoms":17,"LE":-0.765756,"%Rank":8.024029,"∆G_bound":-11.314,"N_hits":2,"N_unconstrained_atoms":0,"_id":4187},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4188,"sdf_info":"x0574_0_A_α-x0895_0_A_α\n RDKit 3D\n\n 12 13 0 0 0 0 0 0 0 0999 V2000\n 0.1450 14.0420 2.1100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9270 14.2980 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0640 14.3090 1.9670 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9320 14.6220 -0.2930 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0550 14.5620 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6580 14.7710 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4000 14.6130 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6050 15.0450 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3520 14.8680 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9600 15.0880 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6860 14.9150 0.7460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0210 14.5780 2.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 5 6 2 0\n 5 7 1 0\n 6 8 1 0\n 7 9 2 0\n 8 10 2 0\n 9 10 1 0\n 9 11 1 0\n 11 12 1 0\nM END\n","name":"x0574_0_A_α-x0895_0_A_α","smiles":"COc1ccc2sc(N)nc2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":195,"computed_set":"netFPt9","computed_inspirations":[27386,27425],"numerical_scores":{"∆G_unbound":0.052698,"runtime":26.437351,"comRMSD":0.545621,"∆∆G":-8.404064,"N_constrained_atoms":12,"LE":-0.700339,"%Rank":8.045484,"∆G_bound":-8.351366,"N_hits":2,"N_unconstrained_atoms":0,"_id":4188},"text_scores":{"smiles":"COc1ccc2sc(N)nc2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4189,"sdf_info":"x0371_0_A_α-x0969_0_A_α\n RDKit 3D\n\n 17 19 0 0 0 0 0 0 0 0999 V2000\n -7.1660 14.7370 2.6830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2360 15.3640 3.3530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1120 15.8980 2.6540 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9020 14.7440 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3260 15.4030 4.8060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7750 14.5720 0.3340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6360 14.9450 0.7030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8760 14.3480 5.5480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8180 16.3760 5.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1390 14.6490 -0.8830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8660 14.8680 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3450 15.1820 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0700 14.6440 6.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6490 15.8790 6.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7690 15.0240 -1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3080 15.3170 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5400 15.2330 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 5 9 2 0\n 6 10 1 0\n 7 11 1 0\n 10 11 2 0\n 7 12 1 0\n 8 13 1 0\n 9 14 1 0\n 13 14 2 0\n 11 15 1 0\n 12 16 2 0\n 15 17 2 0\n 16 17 1 0\nM END\n","name":"x0371_0_A_α-x0969_0_A_α","smiles":"O=C(Nc1nnc2ccccn12)c1ccco1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5785,"computed_set":"netFPt9","computed_inspirations":[27371,27452],"numerical_scores":{"∆G_unbound":1.06498,"runtime":27.153385,"comRMSD":0.495487,"∆∆G":-5.893663,"N_constrained_atoms":17,"LE":-0.346686,"%Rank":8.066938,"∆G_bound":-4.828683,"N_hits":2,"N_unconstrained_atoms":0,"_id":4189},"text_scores":{"smiles":"O=C(Nc1nnc2ccccn12)c1ccco1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4190,"sdf_info":"x0724_0_A_α-x0855_0_A_α\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n -8.6570 13.8340 4.3300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4730 13.9540 5.7690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4180 15.0920 3.6260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7600 14.8680 2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4210 14.9360 2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3440 14.5460 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4420 14.4250 0.0820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2450 14.6700 0.6830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0080 14.6380 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8100 14.7330 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9550 14.5050 -1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5760 14.6830 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7160 14.4570 -2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5160 14.5380 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1790 14.4610 -2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0500 13.7750 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3440 14.0330 -1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8700 12.8980 -2.5440 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9960 12.0860 -3.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5440 11.0500 -2.7100 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6220 12.5500 -4.5770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4280 11.7120 -5.1130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3090 10.7740 -6.0970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6840 11.8150 -4.6220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5540 10.2340 -6.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3700 10.9030 -5.3180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0900 8.8820 -7.4050 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 2 0\n 5 8 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 24 1 0\n 23 25 2 0\n 24 26 2 0\n 25 26 1 0\n 25 27 1 0\nM END\n","name":"x0724_0_A_α-x0855_0_A_α","smiles":"CNCc1cnn(-c2ccc(CCCOC(=O)Cn3cc(Br)cn3)cc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5432,"computed_set":"netFPt9","computed_inspirations":[27404,27423],"numerical_scores":{"∆G_unbound":0.908885,"runtime":37.159902,"comRMSD":0.267809,"∆∆G":-6.960902,"N_constrained_atoms":24,"LE":-0.257811,"%Rank":8.088393,"∆G_bound":-6.052017,"N_hits":2,"N_unconstrained_atoms":3,"_id":4190},"text_scores":{"smiles":"CNCc1cnn(-c2ccc(CCCOC(=O)Cn3cc(Br)cn3)cc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4191,"sdf_info":"5CB5_0_D_γ-x0685_1_A_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -0.3380 12.6170 -4.0120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4560 11.8520 -4.5740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0190 10.4930 -4.8770 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5130 12.0090 -2.6970 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4440 14.0710 -4.2490 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0700 12.2870 -2.8920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3200 10.4330 -2.5000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1240 12.6640 -1.2950 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5700 14.9280 -3.0010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8270 14.6380 -4.8440 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9210 14.3000 -6.1910 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0940 16.2360 -3.3730 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8200 16.1280 -4.4790 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2660 10.0100 -6.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4460 17.1550 -5.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1240 9.1400 -6.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4750 11.1500 -7.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4380 8.4210 -8.0690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1140 10.7850 -8.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2330 9.2950 -9.0380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 5 1 1 1\n 4 6 1 0\n 4 7 1 0\n 4 8 1 0\n 5 9 1 0\n 5 10 1 0\n 10 11 1 6\n 9 12 1 0\n 10 13 1 0\n 12 13 1 0\n 3 14 1 0\n 13 15 1 6\n 14 16 1 0\n 14 17 1 0\n 16 18 1 0\n 17 19 1 0\n 18 20 1 0\n 19 20 1 0\nM END\n","name":"5CB5_0_D_γ-x0685_1_A_α","smiles":"C[C@H]1OC[C@H](N(CNC2CCCCC2)S(O)(O)O)[C@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5802,"computed_set":"netFPt9","computed_inspirations":[30185],"numerical_scores":{"∆G_unbound":1.702805,"runtime":28.788738,"comRMSD":0.545881,"∆∆G":-6.504833,"N_constrained_atoms":20,"LE":-0.325242,"%Rank":8.109848,"∆G_bound":-4.802028,"N_hits":2,"N_unconstrained_atoms":0,"_id":4191},"text_scores":{"smiles":"CC1OCC(N(CNC2CCCCC2)S(O)(O)O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4192,"sdf_info":"x1015_0_A_α-x0962_0_A_α\n RDKit 3D\n\n 23 25 0 0 0 0 0 0 0 0999 V2000\n -1.5130 14.1710 -4.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1220 13.5690 -4.0770 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1910 12.1190 -3.9660 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4190 13.8530 -2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3200 14.8740 -1.9500 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4200 11.6850 -2.7660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0870 12.7630 -2.2690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5520 11.3270 -5.0740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4020 10.5850 -2.2090 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4710 15.9760 -2.4510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0240 11.5340 -6.3330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5060 10.3070 -4.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7730 15.7330 -1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3410 10.7510 -7.4310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8730 9.5220 -6.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7620 15.5280 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2910 9.7470 -7.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7490 8.7780 -8.6150 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8400 15.3330 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7390 15.5570 1.0180 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1330 14.9200 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9480 15.2800 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8170 14.8890 0.6640 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 3\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 3 8 1 0\n 6 9 2 0\n 5 10 1 0\n 8 11 2 0\n 8 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 2 0\n 13 16 3 0\n 14 17 2 0\n 15 17 1 0\n 17 18 1 0\n 16 19 1 0\n 19 20 1 0\n 19 21 2 0\n 20 22 1 0\n 21 23 1 0\n 22 23 2 0\nM END\n","name":"x1015_0_A_α-x0962_0_A_α","smiles":"C[C@H]1C(=NCC#Cc2cnc[nH]2)NC(=O)N1c1ccc(Cl)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5728,"computed_set":"netFPt9","computed_inspirations":[27447,27454],"numerical_scores":{"∆G_unbound":0.192603,"runtime":42.294466,"comRMSD":0.419667,"∆∆G":-5.257328,"N_constrained_atoms":22,"LE":-0.228579,"%Rank":8.131302,"∆G_bound":-5.064725,"N_hits":2,"N_unconstrained_atoms":1,"_id":4192},"text_scores":{"smiles":"CC1C(=NCC#Cc2cnc[nH]2)NC(=O)N1c1ccc(Cl)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4193,"sdf_info":"x0950_1_A_α-x0591_0_A_α\n RDKit 3D\n\n 21 21 0 0 0 0 0 0 0 0999 V2000\n 1.4670 14.1820 -4.4620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3890 12.6640 -4.5060 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3390 12.3710 -5.4130 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0800 12.1040 -3.0990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4610 11.0650 -2.9010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5480 12.8660 -2.0840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9190 12.4830 -4.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9560 13.1970 -5.5100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4260 14.6040 -5.1140 S 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9850 15.3600 -4.7330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9880 15.5470 -6.0430 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4700 14.6170 -3.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9830 14.4630 -2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8260 14.7970 -3.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8870 14.4980 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7160 14.8360 -2.8480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2590 14.6870 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2250 14.7270 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7470 14.5570 0.8610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4200 14.9060 -0.6470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6760 14.5050 1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 0\n 4 6 1 0\n 3 7 1 0\n 7 8 1 0\n 8 9 2 0\n 9 10 1 1\n 9 11 2 0\n 9 12 1 0\n 12 13 2 0\n 12 14 1 0\n 13 15 1 0\n 14 16 2 0\n 15 17 2 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 20 2 0\n 19 21 1 0\nM END\n","name":"x0950_1_A_α-x0591_0_A_α","smiles":"CNC(=O)c1ccc([S@](N)(=O)=NCO[C@@H](C)C(=O)O)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5707,"computed_set":"netFPt9","computed_inspirations":[27388,30187],"numerical_scores":{"∆G_unbound":0.482844,"runtime":35.598969,"comRMSD":0.370229,"∆∆G":-4.681327,"N_constrained_atoms":20,"LE":-0.22292,"%Rank":8.152757,"∆G_bound":-4.198483,"N_hits":2,"N_unconstrained_atoms":1,"_id":4193},"text_scores":{"smiles":"CNC(=O)c1ccc(S(N)(=O)=NCO[C@@H](C)C(=O)O)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4194,"sdf_info":"x0128_0_A_α-x0900_0_A_α\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -6.6250 14.7700 2.5060 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9270 15.0590 2.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8830 14.8860 2.0590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9930 14.8990 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2150 15.6110 3.9700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7980 14.7500 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6340 15.1760 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2530 14.8800 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0920 15.3030 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7090 16.1980 5.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9000 15.1570 -1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3500 17.4210 4.9470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6400 15.6720 6.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9120 18.1290 5.9460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2150 16.3880 7.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8340 17.5980 7.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 6 8 1 0\n 7 9 2 0\n 5 10 1 0\n 8 11 2 0\n 9 11 1 0\n 10 12 2 0\n 10 13 1 0\n 12 14 1 0\n 13 15 2 0\n 14 16 2 0\n 15 16 1 0\nM END\n","name":"x0128_0_A_α-x0900_0_A_α","smiles":"O=C(Nc1ccccc1)Nc1cccnc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":3840,"computed_set":"netFPt9","computed_inspirations":[27355,27427],"numerical_scores":{"∆G_unbound":0.30209,"runtime":30.566314,"comRMSD":0.469204,"∆∆G":-5.398786,"N_constrained_atoms":16,"LE":-0.337424,"%Rank":8.174212,"∆G_bound":-5.096697,"N_hits":2,"N_unconstrained_atoms":0,"_id":4194},"text_scores":{"smiles":"O=C(Nc1ccccc1)Nc1cccnc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4195,"sdf_info":"x0864_0_A_α-x0676_0_B_α\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n 1.6480 11.9360 -6.7070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5680 11.4090 -6.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1790 11.7650 -5.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0280 10.3490 -7.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4080 12.7670 -4.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3150 11.0610 -4.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0970 9.7060 -6.9850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6320 12.2550 -3.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7080 8.7030 -7.7000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7790 10.0610 -5.7580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2090 10.9850 -2.8350 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1470 12.9230 -2.1750 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7830 8.8560 -9.1230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7960 7.9180 -9.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6780 8.1440 -9.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4840 8.4590 -10.6490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6710 7.9880 -10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2780 7.1030 -9.6870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6620 8.1280 -11.7210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9080 7.6970 -11.2520 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7090 7.1440 -10.0990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7450 9.1690 -12.6990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7900 6.5930 -9.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8520 10.2670 -12.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7130 9.1710 -13.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9270 11.2990 -13.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7950 10.1990 -14.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9050 11.2660 -14.6240 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 3 6 1 0\n 4 7 2 0\n 5 8 1 0\n 7 9 1 0\n 6 10 2 0\n 7 10 1 0\n 8 11 1 0\n 8 12 2 0\n 9 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 2 3\n 17 18 1 0\n 17 19 1 0\n 19 20 1 0\n 18 21 1 0\n 20 21 2 0\n 19 22 1 0\n 21 23 1 0\n 22 24 2 0\n 22 25 1 0\n 24 26 1 0\n 25 27 2 0\n 26 28 2 0\n 27 28 1 0\nM END\n","name":"x0864_0_A_α-x0676_0_B_α","smiles":"CC1=NN(c2ccccc2)C(=NCCCOc2ccn(CC(=O)O)c(=O)c2)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5450,"computed_set":"netFPt9","computed_inspirations":[27397,27424],"numerical_scores":{"∆G_unbound":1.752126,"runtime":33.625786,"comRMSD":0.267506,"∆∆G":-5.618796,"N_constrained_atoms":25,"LE":-0.200671,"%Rank":8.195666,"∆G_bound":-3.86667,"N_hits":2,"N_unconstrained_atoms":3,"_id":4195},"text_scores":{"smiles":"CC1=NN(c2ccccc2)C(=NCCCOc2ccn(CC(=O)O)c(=O)c2)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4196,"sdf_info":"x0438_0_A_α-x0465_0_A_α\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n -8.0990 15.4970 3.8040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3310 15.3100 2.5260 S 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5380 14.7850 3.1450 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7190 14.0600 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4260 16.5420 1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3520 14.3410 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1050 14.7970 -0.3980 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2240 14.1840 1.5320 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2110 14.5280 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7420 14.9200 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9550 15.3220 -1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8090 14.5280 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5640 15.3110 -1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9710 14.9180 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4470 14.9180 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7260 13.5990 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3000 13.5110 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3540 12.1210 -1.5880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5020 11.6290 -2.7710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6660 12.4000 -4.1240 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4910 10.2780 -2.8270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0370 13.0860 -4.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5870 11.5190 -5.2550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5320 10.7940 -5.5750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6480 9.7870 -6.5430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6700 11.1230 -4.8280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3860 9.4080 -7.3090 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8550 9.1260 -6.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8840 10.4630 -5.0420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9780 9.4630 -6.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 2 0\n 2 4 1 0\n 2 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 8 2 0\n 8 9 1 0\n 7 10 1 0\n 9 10 2 0\n 10 11 1 0\n 9 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 3\n 19 20 1 0\n 19 21 1 0\n 20 22 1 1\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 25 28 1 0\n 26 29 2 0\n 28 30 2 0\n 29 30 1 0\nM END\n","name":"x0438_0_A_α-x0465_0_A_α","smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCCc1ccc2[nH]c(CS(C)(=O)=O)nc2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5421,"computed_set":"netFPt9","computed_inspirations":[27377,27378],"numerical_scores":{"∆G_unbound":1.185306,"runtime":51.788741,"comRMSD":0.368622,"∆∆G":-8.998354,"N_constrained_atoms":27,"LE":-0.299945,"%Rank":8.217121,"∆G_bound":-7.813048,"N_hits":2,"N_unconstrained_atoms":3,"_id":4196},"text_scores":{"smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCCc1ccc2[nH]c(CS(C)(=O)=O)nc2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4197,"sdf_info":"5cb5_I_0_I_γ-x0592_0_A_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -0.8840 12.6140 -3.7590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8370 13.9810 -4.1860 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0280 14.9730 -3.0320 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5540 14.3180 -4.7020 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6670 14.0260 -6.0750 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2570 14.3480 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1490 15.8270 -2.9880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7670 15.7740 -4.2730 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1980 16.8880 -5.1500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6950 14.4620 -1.4050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3320 14.7160 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7220 14.9250 0.8920 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7730 14.7940 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6320 15.2170 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6420 14.4700 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9210 15.1630 -1.0110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9020 14.7060 0.2490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1480 14.5100 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9030 14.0780 2.4010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1310 15.0430 3.1110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 6\n 3 6 1 1\n 3 7 1 0\n 4 8 1 0\n 7 8 1 0\n 8 9 1 6\n 6 10 1 0\n 10 11 2 3\n 11 12 1 0\n 11 13 1 0\n 13 14 1 0\n 13 15 2 0\n 14 16 2 0\n 15 17 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\nM END\n","name":"5cb5_I_0_I_γ-x0592_0_A_α","smiles":"C[C@H]1O[C@H](CN=C(N)c2cnn(CCO)c2)[C@H](O)[C@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5696,"computed_set":"netFPt9","computed_inspirations":[27389],"numerical_scores":{"∆G_unbound":0.323331,"runtime":48.9689,"comRMSD":0.400353,"∆∆G":-6.656878,"N_constrained_atoms":19,"LE":-0.332844,"%Rank":8.238575,"∆G_bound":-6.333547,"N_hits":2,"N_unconstrained_atoms":1,"_id":4197},"text_scores":{"smiles":"CC1OC(CN=C(N)c2cnn(CCO)c2)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4198,"sdf_info":"x0104_0_A_β-x0766_0_A_α\n RDKit 3D\n\n 21 23 0 0 0 0 0 0 0 0999 V2000\n -7.0590 14.6460 2.8230 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4910 14.7900 1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2230 14.6160 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1500 15.1280 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5200 15.2890 0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5880 14.7790 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2460 15.1090 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5910 15.2440 -1.9960 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5890 14.2640 -1.8700 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.5990 14.3370 -2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7010 14.4760 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3690 14.4950 -2.4780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4380 14.5950 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0670 14.5530 -3.1550 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3250 13.2950 -3.9220 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2280 15.7020 -4.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7080 12.2250 -2.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5230 13.7320 -4.7740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5440 15.2660 -4.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5610 12.3170 -2.0770 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0250 11.0980 -3.0290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 5 7 1 0\n 6 7 2 0\n 7 8 1 0\n 9 8 1 6\n 9 10 1 0\n 9 11 1 0\n 10 12 2 0\n 11 13 2 0\n 12 13 1 0\n 14 12 1 6\n 14 15 1 0\n 14 16 1 0\n 15 17 1 1\n 15 18 1 0\n 16 19 1 0\n 18 19 1 0\n 17 20 2 0\n 17 21 1 0\nM END\n","name":"x0104_0_A_β-x0766_0_A_α","smiles":"Nc1ccc(O[C@@H]2C=CC([C@@H]3CCC[C@H]3C(=O)O)=C2)nc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5803,"computed_set":"netFPt9","computed_inspirations":[27354,27411],"numerical_scores":{"∆G_unbound":0.485618,"runtime":41.248336,"comRMSD":0.535881,"∆∆G":-5.578216,"N_constrained_atoms":21,"LE":-0.265629,"%Rank":8.26003,"∆G_bound":-5.092599,"N_hits":2,"N_unconstrained_atoms":0,"_id":4198},"text_scores":{"smiles":"Nc1ccc(OC2C=CC(C3CCCC3C(=O)O)=C2)nc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4199,"sdf_info":"2bfq_0_A_β-2FAV_0_B_γ\n RDKit 3D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n -1.2660 20.9970 -8.6520 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2660 20.0660 -7.8460 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0060 19.8530 -6.4820 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0370 18.8290 -8.6430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0030 21.0160 -7.5980 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6150 18.5080 -5.9580 P 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4810 17.4470 -6.2030 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1180 18.5450 -4.5810 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7030 18.0850 -7.0460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7390 17.7850 -5.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2410 16.6300 -4.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2370 15.5880 -4.4240 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1940 15.3230 -3.0050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5570 14.2390 -5.0580 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8600 13.7470 -4.7370 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3010 13.9700 -2.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4970 13.4520 -4.3310 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2310 12.0560 -4.4080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 6\n 7 10 1 0\n 10 11 1 0\n 12 11 1 1\n 12 13 1 0\n 12 14 1 0\n 14 15 1 1\n 13 16 1 0\n 14 17 1 0\n 16 17 1 0\n 17 18 1 1\nM END\n","name":"2bfq_0_A_β-2FAV_0_B_γ","smiles":"O=P(O)(O)O[P@@](=O)(O)OCC[C@@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5918,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":2.208268,"runtime":31.664959,"comRMSD":0.523443,"∆∆G":-12.463568,"N_constrained_atoms":17,"LE":-0.69242,"%Rank":8.281485,"∆G_bound":-10.2553,"N_hits":2,"N_unconstrained_atoms":1,"_id":4199},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OCCC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4200,"sdf_info":"x0104_0_A_β-x0805_0_A_β\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -6.8000 14.6890 2.5600 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2770 14.7640 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1170 14.7370 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9060 14.8740 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3380 14.9560 -0.2080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5790 14.8240 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2060 14.9320 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7380 15.0150 -2.5410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3260 14.8600 -2.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9180 15.3410 -4.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6330 14.7120 -4.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5860 14.2610 -3.6190 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1380 12.9180 -3.9750 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4100 15.4090 -3.3550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3260 12.0990 -2.6990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4770 13.0760 -4.7190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7360 15.2930 -4.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3350 10.7650 -2.8880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4500 12.5820 -1.5690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3080 13.9960 -4.0400 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 5 7 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 12 11 1 6\n 12 13 1 0\n 12 14 1 0\n 13 15 1 1\n 13 16 1 0\n 14 17 1 0\n 15 18 1 0\n 15 19 2 0\n 16 20 1 0\n 17 20 1 0\nM END\n","name":"x0104_0_A_β-x0805_0_A_β","smiles":"Nc1ccc(OCCC[C@@H]2CCOC[C@H]2C(=O)O)nc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5471,"computed_set":"netFPt9","computed_inspirations":[27354,27416],"numerical_scores":{"∆G_unbound":2.274306,"runtime":36.654607,"comRMSD":0.283543,"∆∆G":-8.616561,"N_constrained_atoms":18,"LE":-0.430828,"%Rank":8.302939,"∆G_bound":-6.342254,"N_hits":2,"N_unconstrained_atoms":2,"_id":4200},"text_scores":{"smiles":"Nc1ccc(OCCCC2CCOCC2C(=O)O)nc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4201,"sdf_info":"x0282_0_A_α-x0128_0_A_α\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n -7.8880 14.4150 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5360 14.0180 -0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3760 14.1850 0.4530 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.6710 14.1560 1.8240 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.6620 15.1610 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2050 15.0890 2.8180 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1290 14.3230 1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2910 14.6240 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5490 15.1990 3.2110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5530 14.2780 0.3680 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4980 15.2850 2.4430 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6380 15.2250 4.5750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1980 14.4290 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6980 14.5120 -0.9650 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4370 14.4870 1.3940 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4640 16.0670 5.3580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3860 14.6660 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1220 14.6400 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1210 17.2070 4.8990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6410 15.7350 6.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4600 14.7410 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9120 17.9980 5.6700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4480 16.5320 7.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0550 17.6430 6.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 1 1 1\n 3 4 1 0\n 3 5 1 0\n 4 6 1 1\n 4 7 1 0\n 5 8 1 0\n 6 9 1 0\n 7 10 1 0\n 8 10 1 0\n 9 11 2 0\n 9 12 1 0\n 10 13 1 0\n 13 14 2 0\n 13 15 1 0\n 12 16 1 0\n 14 17 1 0\n 15 18 2 0\n 16 19 2 0\n 16 20 1 0\n 17 21 2 0\n 18 21 1 0\n 19 22 1 0\n 20 23 2 0\n 22 24 2 0\n 23 24 1 0\nM END\n","name":"x0282_0_A_α-x0128_0_A_α","smiles":"O=C(Nc1cccnc1)N[C@@H]1CN(c2ncccn2)CC[C@@H]1CO","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5804,"computed_set":"netFPt9","computed_inspirations":[27355,27366],"numerical_scores":{"∆G_unbound":1.349203,"runtime":36.558818,"comRMSD":0.623393,"∆∆G":-8.138624,"N_constrained_atoms":24,"LE":-0.339109,"%Rank":8.324394,"∆G_bound":-6.789421,"N_hits":2,"N_unconstrained_atoms":0,"_id":4201},"text_scores":{"smiles":"O=C(Nc1cccnc1)NC1CN(c2ncccn2)CCC1CO","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4202,"sdf_info":"x0628_0_A_α-x0805_0_A_α\n RDKit 3D\n\n 19 20 0 0 0 0 0 0 0 0999 V2000\n -1.3710 9.1390 -6.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2160 10.3780 -6.1410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1410 10.8060 -5.2120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1530 11.1660 -6.2760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4200 12.1440 -5.3770 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6340 11.9400 -4.7170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5420 13.2230 -5.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2170 12.8370 -3.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6710 12.9620 -4.2250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3550 13.7710 -3.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5570 12.8300 -3.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1910 12.2720 -2.9690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9810 13.7400 -2.1830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7740 14.6590 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7170 11.1460 -2.9430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3330 13.0070 -1.8520 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0860 14.6640 -1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5740 15.5210 -0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1710 15.0020 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 6 1 0\n 5 7 1 0\n 6 8 1 0\n 7 9 1 0\n 8 10 2 0\n 8 11 1 0\n 9 12 1 0\n 11 13 2 0\n 10 14 1 0\n 12 15 2 0\n 12 16 1 0\n 13 17 1 0\n 14 17 2 0\n 17 18 1 0\n 18 19 1 0\nM END\n","name":"x0628_0_A_α-x0805_0_A_α","smiles":"COc1ccc(-c2nc(C)nn2CCC(=O)O)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5805,"computed_set":"netFPt9","computed_inspirations":[27393,27416],"numerical_scores":{"∆G_unbound":1.271222,"runtime":29.536622,"comRMSD":0.423353,"∆∆G":-2.162371,"N_constrained_atoms":19,"LE":-0.113809,"%Rank":8.345849,"∆G_bound":-0.891148,"N_hits":2,"N_unconstrained_atoms":0,"_id":4202},"text_scores":{"smiles":"COc1ccc(-c2nc(C)nn2CCC(=O)O)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4203,"sdf_info":"3Q6Z_0_A_γ-6fx_7_0A_β\n RDKit 3D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n -1.0900 12.5690 -4.4080 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9020 13.9950 -4.3710 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1570 14.5090 -2.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5680 14.3340 -4.6090 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4010 13.2490 -4.2150 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0090 15.2910 -2.5560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7410 15.5890 -3.7480 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2950 16.9500 -4.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7870 17.3550 -5.6440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3690 17.4670 -6.4490 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5480 18.4510 -6.0460 P 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1090 19.8570 -6.6000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0180 18.4050 -4.6530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7140 18.0060 -7.0320 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4180 20.0080 -8.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4990 20.8960 -8.7550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0610 18.7680 -8.7530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7600 21.0700 -7.8160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 11 13 2 0\n 11 14 1 6\n 12 15 1 0\n 15 16 1 0\n 15 17 2 0\n 15 18 1 0\nM END\n","name":"3Q6Z_0_A_γ-6fx_7_0A_β","smiles":"O=P(O)(O)O[P@@](=O)(O)OCC[C@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5917,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.594509,"runtime":33.271977,"comRMSD":0.533819,"∆∆G":-12.810748,"N_constrained_atoms":17,"LE":-0.711708,"%Rank":8.367303,"∆G_bound":-11.21624,"N_hits":2,"N_unconstrained_atoms":1,"_id":4203},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OCCC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4204,"sdf_info":"5CB5_0_C_γ-x0471_0_A_α\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n -0.5600 12.6030 -3.7810 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8160 13.9950 -3.9730 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2600 14.8790 -2.8570 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0050 14.5200 -5.1370 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3250 14.0310 -5.0650 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2150 15.2340 -1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0870 16.1450 -3.4590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1660 16.0160 -4.8560 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7520 16.9640 -5.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6150 15.5740 -2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6520 15.3530 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9970 15.1270 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2210 15.3680 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8660 14.9090 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1080 15.1520 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2130 14.6560 -0.4140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4510 14.9140 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5600 14.5170 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5060 14.6710 1.6930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9340 14.2350 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9280 14.0630 2.8690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2090 15.1430 3.6920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4130 16.2660 3.2340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2810 14.8410 5.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6230 13.3790 5.4540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9950 15.2520 5.9050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 1\n 3 7 1 0\n 4 8 1 0\n 7 8 1 0\n 8 9 1 6\n 6 10 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 12 14 1 0\n 13 15 2 0\n 14 16 1 0\n 14 17 2 0\n 15 17 1 0\n 16 18 1 0\n 17 19 1 0\n 18 19 2 0\n 18 20 1 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 24 26 1 0\nM END\n","name":"5CB5_0_C_γ-x0471_0_A_α","smiles":"CC(C)C(=O)NCc1nc2ccc(CC[C@@H]3O[C@@H](C)[C@@H](O)[C@H]3O)cc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5574,"computed_set":"netFPt9","computed_inspirations":[27380],"numerical_scores":{"∆G_unbound":1.01456,"runtime":37.935247,"comRMSD":0.392837,"∆∆G":-7.612408,"N_constrained_atoms":24,"LE":-0.292785,"%Rank":8.388758,"∆G_bound":-6.597849,"N_hits":2,"N_unconstrained_atoms":2,"_id":4204},"text_scores":{"smiles":"CC(C)C(=O)NCc1nc2ccc(CCC3OC(C)C(O)C3O)cc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4205,"sdf_info":"x0662_0_A_β-x0724_0_A_α\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 1.5150 10.4110 -10.4370 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6960 10.1360 -9.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2500 9.1140 -9.3770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8140 10.8840 -8.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0200 10.6600 -7.0250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0590 8.8580 -8.2680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1340 11.4760 -5.7350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9240 9.6250 -7.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8050 11.3580 -4.8490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1750 12.1640 -5.7410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6940 12.1320 -3.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3940 13.5020 -3.6950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3590 14.3670 -2.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5930 14.4730 -1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5470 14.6170 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8540 14.4180 -2.1390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7230 14.6930 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0300 14.4920 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9700 14.6250 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1770 14.6870 0.7540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4060 14.5740 0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3010 14.8610 2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6450 14.8750 2.4290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2720 14.6870 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2700 15.0580 3.7670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7930 13.7940 4.2830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7100 13.7620 5.7350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 8 2 0\n 7 9 2 3\n 7 10 1 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 2 0\n 14 16 1 0\n 15 17 1 0\n 16 18 2 0\n 17 19 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 22 1 0\n 22 23 2 0\n 21 24 2 0\n 23 24 1 0\n 23 25 1 0\n 25 26 1 0\n 26 27 1 0\nM CHG 1 10 -1\nM END\n","name":"x0662_0_A_β-x0724_0_A_α","smiles":"CNCc1cnn(-c2ccc(CCCN=C([O-])c3cccc(N)c3)cc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5402,"computed_set":"netFPt9","computed_inspirations":[27396,27404],"numerical_scores":{"∆G_unbound":0.088232,"runtime":38.122981,"comRMSD":0.245466,"∆∆G":-5.498404,"N_constrained_atoms":24,"LE":-0.203645,"%Rank":8.410212,"∆G_bound":-5.410171,"N_hits":2,"N_unconstrained_atoms":3,"_id":4205},"text_scores":{"smiles":"CNCc1cnn(-c2ccc(CCCN=C([O-])c3cccc(N)c3)cc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4206,"sdf_info":"5CB3_0_A_δ-x0587_0_A_α\n RDKit 3D\n\n 22 24 0 0 0 0 0 0 0 0999 V2000\n -3.7910 15.4010 1.8220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6080 15.4260 0.9980 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7290 14.7600 -0.3600 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5390 14.8320 1.7550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3670 15.1050 -0.9360 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6020 15.2740 -1.4040 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2520 14.5990 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5230 14.7250 -2.3100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8330 15.2820 -2.6340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2980 14.3890 -0.3110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8530 14.5650 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5410 13.2790 -1.9320 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4120 15.0980 -2.6910 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8200 14.6190 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1540 14.5660 -0.5980 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2840 14.7270 0.8660 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9640 14.6420 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1350 14.7990 1.9050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4960 14.7680 1.7760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4140 14.8710 2.9160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8650 14.8360 4.1650 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6200 14.9980 2.7460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 3 5 1 0\n 3 6 1 6\n 4 7 1 0\n 5 8 1 6\n 6 9 1 0\n 8 9 1 0\n 5 10 1 0\n 7 10 1 0\n 6 11 1 0\n 11 12 1 0\n 11 13 1 0\n 11 14 1 0\n 14 15 2 0\n 14 16 1 0\n 15 17 1 0\n 16 18 2 0\n 17 19 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 22 2 0\nM END\n","name":"5CB3_0_A_δ-x0587_0_A_α","smiles":"NC(=O)c1cnc(C(F)(F)N2CN[C@@H]3NCN[C@H](N)[C@H]32)nc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5797,"computed_set":"netFPt9","computed_inspirations":[27387],"numerical_scores":{"∆G_unbound":2.976553,"runtime":39.42268,"comRMSD":0.466179,"∆∆G":-1.861177,"N_constrained_atoms":22,"LE":-0.084599,"%Rank":8.431667,"∆G_bound":1.115376,"N_hits":2,"N_unconstrained_atoms":0,"_id":4206},"text_scores":{"smiles":"NC(=O)c1cnc(C(F)(F)N2CNC3NCNC(N)C32)nc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4207,"sdf_info":"x0722_0_A_α-x0950_0_A_α\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n -4.4700 15.7700 2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4780 15.2960 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3170 14.9410 1.8230 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5500 15.1630 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7210 15.4780 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2880 14.6900 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5990 14.5850 0.7850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2570 14.1690 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7370 14.3580 -1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9730 14.6910 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1080 15.1290 -0.7630 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7860 13.4400 -0.0840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2160 14.5000 -1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5100 13.3450 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4580 12.7520 -2.0950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9230 12.0560 -3.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2540 12.7430 -4.4480 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2810 11.0140 -3.0250 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7380 13.0060 -4.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8460 11.9590 -5.5680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 2 0\n 3 7 1 0\n 6 7 1 0\n 7 8 1 0\n 6 9 1 0\n 5 10 1 0\n 10 11 2 0\n 10 12 1 0\n 9 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 2 0\n 17 19 1 6\n 17 20 1 0\nM END\n","name":"x0722_0_A_α-x0950_0_A_α","smiles":"Cc1nn(C)c(CCCOC(=O)[C@@H](C)O)c1CC(N)=O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5381,"computed_set":"netFPt9","computed_inspirations":[27403,30187],"numerical_scores":{"∆G_unbound":0.865259,"runtime":33.739291,"comRMSD":0.27654,"∆∆G":-8.20365,"N_constrained_atoms":18,"LE":-0.410182,"%Rank":8.453122,"∆G_bound":-7.33839,"N_hits":2,"N_unconstrained_atoms":2,"_id":4207},"text_scores":{"smiles":"Cc1nn(C)c(CCCOC(=O)[C@@H](C)O)c1CC(N)=O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4208,"sdf_info":"x0727_0_A_α-x1018_0_A_α\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n 0.2290 11.4430 -5.6060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9320 12.3660 -4.7150 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4660 13.7970 -4.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6950 11.0490 -6.8140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6320 11.6720 -7.2410 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7130 11.9500 -3.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0900 9.8650 -7.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2190 10.8880 -2.8860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1630 12.9340 -2.4270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2130 10.2510 -8.2660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2590 8.6650 -6.6490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3100 13.1710 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1810 9.1060 -7.9940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7730 8.5900 -6.6280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6150 14.3540 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6400 14.4320 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9150 15.0540 -0.8080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2320 14.8130 -2.2320 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0940 14.4700 -0.1790 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.6750 14.7510 -2.3750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1380 14.9120 -1.0770 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4860 14.7580 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4640 14.6840 -0.8300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7840 14.8480 1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7600 14.6570 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4220 14.3910 0.8290 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 4 7 1 0\n 6 8 2 0\n 6 9 1 0\n 7 10 1 0\n 7 11 1 0\n 9 12 1 0\n 10 13 1 0\n 11 14 1 0\n 13 14 1 0\n 12 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 19 1 0\n 18 20 1 0\n 19 21 1 0\n 20 21 1 0\n 19 22 1 1\n 21 23 1 0\n 22 24 2 0\n 23 25 2 0\n 24 25 1 0\n 25 26 1 0\nM END\n","name":"x0727_0_A_α-x1018_0_A_α","smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCCCN1NNN2N=C(Cl)C=C[C@H]12","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5424,"computed_set":"netFPt9","computed_inspirations":[27405,27455],"numerical_scores":{"∆G_unbound":0.340024,"runtime":57.972648,"comRMSD":0.223009,"∆∆G":-5.586376,"N_constrained_atoms":23,"LE":-0.214861,"%Rank":8.474576,"∆G_bound":-5.246351,"N_hits":2,"N_unconstrained_atoms":3,"_id":4208},"text_scores":{"smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCCCN1NNN2N=C(Cl)C=CC12","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4209,"sdf_info":"x0950_1_A_α-x0681_0_A_α\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n 1.0470 13.9790 -4.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3280 12.5200 -4.4310 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7250 11.7350 -5.4580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8590 12.1470 -3.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2350 11.1290 -2.7350 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2420 13.0850 -2.0940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3550 14.2130 -1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0710 13.7230 -1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0800 14.5110 -2.3460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2140 14.8360 -1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2140 15.5630 -2.4090 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5030 14.3820 -0.3620 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.6250 13.3710 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8260 15.5650 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6380 13.4000 0.5360 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4100 15.0550 1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8030 12.3670 -1.2190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7490 14.3740 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4980 12.3750 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9590 11.7470 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 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 3\n 10 11 1 0\n 12 10 1 6\n 12 13 1 0\n 12 14 1 0\n 13 15 1 0\n 14 16 1 0\n 13 17 2 0\n 15 18 1 0\n 16 18 1 0\n 15 19 1 0\n 17 20 1 0\n 19 20 2 0\nM END\n","name":"x0950_1_A_α-x0681_0_A_α","smiles":"C[C@H](O)C(=O)OCCN=C(N)[C@H]1CCCn2ccnc21","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5482,"computed_set":"netFPt9","computed_inspirations":[27398,30187],"numerical_scores":{"∆G_unbound":1.130256,"runtime":30.1381,"comRMSD":0.253603,"∆∆G":-7.254039,"N_constrained_atoms":18,"LE":-0.362702,"%Rank":8.496031,"∆G_bound":-6.123783,"N_hits":2,"N_unconstrained_atoms":2,"_id":4209},"text_scores":{"smiles":"C[C@H](O)C(=O)OCCN=C(N)C1CCCn2ccnc21","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4210,"sdf_info":"1VHU_0_A_α-5cb5_N_0_N_α\n RDKit 3D\n\n 14 14 0 0 0 0 0 0 0 0999 V2000\n 0.1850 18.7730 -8.7160 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0480 19.9600 -7.6630 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6250 19.3730 -6.2910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2580 20.8710 -7.4330 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2770 21.0580 -8.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9850 21.8740 -7.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3850 22.2140 -7.5570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5080 22.7050 -8.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7990 23.3460 -6.7080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8990 23.2350 -9.3440 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.2620 23.6100 -7.0290 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.7690 23.9970 -10.5250 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9630 22.3740 -6.8530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4650 24.0850 -8.3580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 7 9 1 0\n 8 10 1 0\n 9 11 1 0\n 10 12 1 6\n 11 13 1 6\n 10 14 1 0\n 11 14 1 0\nM END\n","name":"1VHU_0_A_α-5cb5_N_0_N_α","smiles":"O[C@H]1CN(CCS(O)(O)O)C[C@H](O)O1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5919,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.655756,"runtime":24.169833,"comRMSD":0.550966,"∆∆G":-8.217733,"N_constrained_atoms":14,"LE":-0.586981,"%Rank":8.517486,"∆G_bound":-7.561977,"N_hits":2,"N_unconstrained_atoms":0,"_id":4210},"text_scores":{"smiles":"OC1CN(CCS(O)(O)O)CC(O)O1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4211,"sdf_info":"x0253_0_A_α-x0681_0_A_α\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n 0.3420 11.9500 -5.3470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0840 11.6820 -6.4780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1990 12.1480 -6.6190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7620 12.9840 -4.4060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6940 12.5620 -2.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4670 10.7590 -7.4890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0010 12.4190 -2.4160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0760 11.2780 -2.7870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0370 13.6560 -2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5120 9.8400 -7.0970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8550 10.7920 -8.8420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4170 13.4230 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1020 8.9690 -8.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2760 9.9310 -9.7720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1520 7.9920 -7.5930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2690 14.3020 -2.3890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6990 9.0250 -9.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3800 14.8590 -2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9680 15.6180 -2.9930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1760 14.8230 -0.7290 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.9390 13.5600 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5020 15.3470 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6450 13.3850 0.5740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2090 14.8980 1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0760 12.5220 -1.3670 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6390 14.4010 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2800 12.1860 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9130 11.6620 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 4 5 1 0\n 2 6 1 0\n 5 7 1 0\n 5 8 1 0\n 5 9 1 0\n 6 10 2 0\n 6 11 1 0\n 9 12 1 0\n 10 13 1 0\n 11 14 2 0\n 13 15 1 0\n 12 16 1 0\n 13 17 2 0\n 14 17 1 0\n 16 18 2 3\n 18 19 1 0\n 20 18 1 6\n 20 21 1 0\n 20 22 1 0\n 21 23 1 0\n 22 24 1 0\n 21 25 2 0\n 23 26 1 0\n 24 26 1 0\n 23 27 1 0\n 25 28 1 0\n 27 28 2 0\nM END\n","name":"x0253_0_A_α-x0681_0_A_α","smiles":"Cc1cccc(C(=O)NCC(O)(O)CCN=C(N)[C@@H]2CCCn3ccnc32)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5603,"computed_set":"netFPt9","computed_inspirations":[27364,27398],"numerical_scores":{"∆G_unbound":1.564199,"runtime":49.174904,"comRMSD":0.443064,"∆∆G":-8.259264,"N_constrained_atoms":26,"LE":-0.294974,"%Rank":8.53894,"∆G_bound":-6.695065,"N_hits":2,"N_unconstrained_atoms":2,"_id":4211},"text_scores":{"smiles":"Cc1cccc(C(=O)NCC(O)(O)CCN=C(N)C2CCCn3ccnc32)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4212,"sdf_info":"x0864_0_A_α-x0626_0_A_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n 1.5530 11.5170 -7.1980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4840 11.1570 -6.7530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1070 11.7560 -5.6640 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2240 10.0220 -7.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8160 12.5910 -4.9170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2260 11.2130 -5.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3300 9.5450 -6.7870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6160 12.4820 -3.4300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2560 8.1070 -7.5200 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8370 10.1420 -5.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5990 11.2420 -2.8880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4590 13.4810 -2.6790 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2480 13.2520 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6060 14.5320 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1020 14.6070 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5460 14.7040 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5000 14.7140 1.4840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0330 14.7900 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6850 14.8190 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7270 14.9050 -0.8020 S 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9180 14.8690 1.4550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1010 14.7020 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1400 14.8560 -0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3350 14.3360 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6170 14.6250 0.8300 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 3 6 1 0\n 4 7 2 0\n 5 8 1 0\n 7 9 1 0\n 6 10 2 0\n 7 10 1 0\n 8 11 1 0\n 8 12 2 3\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 16 18 2 0\n 17 19 2 0\n 18 20 1 0\n 19 20 1 0\n 19 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\nM END\n","name":"x0864_0_A_α-x0626_0_A_α","smiles":"CCC(=O)Nc1nc(CCCN=C(O)Cn2ccc(Br)cc2=O)cs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5476,"computed_set":"netFPt9","computed_inspirations":[27392,27424],"numerical_scores":{"∆G_unbound":0.976833,"runtime":50.443143,"comRMSD":0.379449,"∆∆G":-7.719676,"N_constrained_atoms":23,"LE":-0.308787,"%Rank":8.560395,"∆G_bound":-6.742843,"N_hits":2,"N_unconstrained_atoms":2,"_id":4212},"text_scores":{"smiles":"CCC(=O)Nc1nc(CCCN=C(O)Cn2ccc(Br)cc2=O)cs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4213,"sdf_info":"x0837_0_A_α-5cb5_C_0_C_γ\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -7.3960 14.7670 0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1420 14.7200 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3080 14.8950 1.4380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4600 14.4740 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9140 14.9530 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1750 15.3010 -1.1020 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2940 14.8990 -2.9690 I 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3640 15.1360 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2110 14.6590 -3.1330 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5370 15.8090 -3.4840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9210 13.6180 -4.1990 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2670 12.5110 -3.6880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3470 15.7690 -4.8280 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0530 14.3480 -5.1320 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7360 16.7690 -5.2210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3490 14.1080 -4.6760 O 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 6 7 1 6\n 5 8 2 0\n 6 8 1 0\n 9 7 1 6\n 9 10 1 0\n 9 11 1 0\n 11 12 1 1\n 10 13 1 0\n 11 14 1 0\n 13 14 1 0\n 13 15 1 1\n 14 16 1 1\nM END\n","name":"x0837_0_A_α-5cb5_C_0_C_γ","smiles":"C[C@@H]1O[C@@H](I[C@@H]2C=CNC(=O)C2)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5806,"computed_set":"netFPt9","computed_inspirations":[27419],"numerical_scores":{"∆G_unbound":0.303433,"runtime":29.410271,"comRMSD":0.523133,"∆∆G":-6.908415,"N_constrained_atoms":16,"LE":-0.431776,"%Rank":8.581849,"∆G_bound":-6.604982,"N_hits":2,"N_unconstrained_atoms":0,"_id":4213},"text_scores":{"smiles":"CC1OC(IC2C=CNC(=O)C2)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4214,"sdf_info":"EU0569_0_A_α-EU0241_0_A_α\n RDKit 3D\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n -7.6840 15.0710 4.4170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3230 14.9150 3.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5490 14.9060 3.2020 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4950 14.8010 1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1580 14.6850 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1520 14.8370 2.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3680 15.2630 -0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2900 14.8100 0.8480 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.0790 14.6570 -0.4600 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0750 13.8920 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1090 14.6560 -0.2750 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.2450 15.3150 -1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8990 15.3170 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9230 13.8210 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4670 15.7300 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5350 14.4030 -0.4870 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6260 15.1250 1.6070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5800 13.6060 -1.0010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4280 14.5370 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 2 0\n 5 7 1 0\n 8 6 1 1\n 7 9 1 0\n 8 9 1 0\n 8 10 1 0\n 11 10 1 1\n 9 12 1 6\n 11 13 1 0\n 12 13 2 0\n 11 14 1 0\n 11 15 1 0\n 14 16 1 0\n 15 17 1 0\n 16 18 1 1\n 16 19 1 0\n 17 19 1 0\nM END\n","name":"EU0569_0_A_α-EU0241_0_A_α","smiles":"NC(=O)C1=C[C@H]2C[C@@]3(C=C[C@@H]2OC1)CNC[C@@H](N)C3","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5920,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.148874,"runtime":24.667031,"comRMSD":0.55341,"∆∆G":-6.891162,"N_constrained_atoms":19,"LE":-0.362693,"%Rank":8.603304,"∆G_bound":-6.742288,"N_hits":2,"N_unconstrained_atoms":0,"_id":4214},"text_scores":{"smiles":"NC(=O)C1=CC2CC3(C=CC2OC1)CNCC(N)C3","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4215,"sdf_info":"5CMS_0_F_δ-x0587_0_A_α\n RDKit 3D\n\n 22 24 0 0 0 0 0 0 0 0999 V2000\n -3.5560 15.2670 1.8210 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3610 15.3230 1.0190 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4780 14.6800 -0.3440 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3110 14.7100 1.7670 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1310 15.0730 -0.9250 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3730 15.2070 -1.3670 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0390 14.4810 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2880 14.6820 -2.2940 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6210 15.2000 -2.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0290 14.4010 -0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6690 14.5530 -1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4210 13.2620 -1.9120 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2090 15.1240 -2.6420 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6630 14.6180 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9930 14.5330 -0.6020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1650 14.7620 0.9070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8380 14.6120 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0500 14.8350 1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4100 14.7710 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3660 14.8740 2.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8610 14.8250 4.1340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5640 15.0130 2.6610 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 3 5 1 0\n 3 6 1 6\n 4 7 1 0\n 5 8 1 6\n 6 9 1 0\n 8 9 1 0\n 5 10 1 0\n 7 10 1 0\n 6 11 1 0\n 11 12 1 0\n 11 13 1 0\n 11 14 1 0\n 14 15 2 0\n 14 16 1 0\n 15 17 1 0\n 16 18 2 0\n 17 19 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 22 2 0\nM END\n","name":"5CMS_0_F_δ-x0587_0_A_α","smiles":"NC(=O)c1cnc(C(F)(F)N2CN[C@@H]3NCN[C@H](N)[C@H]32)nc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5797,"computed_set":"netFPt9","computed_inspirations":[27387],"numerical_scores":{"∆G_unbound":2.976553,"runtime":32.819863,"comRMSD":0.470775,"∆∆G":-1.851293,"N_constrained_atoms":22,"LE":-0.08415,"%Rank":8.624759,"∆G_bound":1.12526,"N_hits":2,"N_unconstrained_atoms":0,"_id":4215},"text_scores":{"smiles":"NC(=O)c1cnc(C(F)(F)N2CNC3NCNC(N)C32)nc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4216,"sdf_info":"x0662_0_A_β-x0631_0_A_α\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n 1.6260 10.4420 -10.5180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3330 9.5090 -11.3910 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.6850 8.2670 -11.3120 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7620 10.0800 -9.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8170 10.8190 -8.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1570 9.0350 -9.5220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5970 9.9520 -12.8650 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0030 10.5570 -7.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9830 8.7440 -8.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9480 9.5880 -13.2370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5340 11.4480 -13.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1120 11.4040 -5.8980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9020 9.4990 -7.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2940 10.3640 -14.3850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4420 11.6170 -14.3720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8950 11.4170 -5.1200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2020 12.0260 -5.7040 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 6\n 1 4 1 0\n 4 5 2 0\n 4 6 1 0\n 2 7 1 0\n 5 8 1 0\n 6 9 2 0\n 7 10 1 0\n 7 11 1 1\n 8 12 1 0\n 8 13 2 0\n 9 13 1 0\n 10 14 1 0\n 11 15 1 0\n 14 15 1 0\n 12 16 2 0\n 12 17 1 0\nM CHG 1 17 -1\nM END\n","name":"x0662_0_A_β-x0631_0_A_α","smiles":"O=C([O-])c1cccc(N[C@@H](O)[C@H]2CCCO2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5807,"computed_set":"netFPt9","computed_inspirations":[27394,27396],"numerical_scores":{"∆G_unbound":0.118357,"runtime":27.695593,"comRMSD":0.428451,"∆∆G":-3.231499,"N_constrained_atoms":17,"LE":-0.190088,"%Rank":8.646213,"∆G_bound":-3.113143,"N_hits":2,"N_unconstrained_atoms":0,"_id":4216},"text_scores":{"smiles":"O=C([O-])c1cccc(NC(O)C2CCCO2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4217,"sdf_info":"6WOJ_0_A_α-5cms_D_3_D_α\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.6790 21.2980 -8.2600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8380 19.8080 -7.7340 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7720 19.2420 -6.2880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8460 21.9150 -7.5510 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0550 18.8310 -8.9210 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5710 20.4610 -7.6380 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0310 21.2520 -7.5640 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2750 23.3480 -7.7260 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0350 23.7260 -8.8120 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5590 18.0180 -5.6790 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9520 21.9960 -6.8710 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2760 23.3300 -6.5470 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.3180 21.4430 -5.6610 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1820 24.3600 -6.5550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3800 17.0720 -5.9790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7030 17.3440 -6.7070 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4160 19.0770 -5.0320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 6\n 2 5 1 0\n 2 6 1 0\n 4 7 1 0\n 4 8 1 0\n 8 9 1 6\n 3 10 1 0\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 11 13 1 1\n 12 14 1 6\n 10 15 1 0\n 10 16 1 0\n 10 17 1 0\nM CHG 2 5 -1 16 -1\nM END\n","name":"6WOJ_0_A_α-5cms_D_3_D_α","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@@H]1O[C@@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5921,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.876248,"runtime":24.256466,"comRMSD":0.675351,"∆∆G":-11.604963,"N_constrained_atoms":17,"LE":-0.682645,"%Rank":8.667668,"∆G_bound":-9.728715,"N_hits":2,"N_unconstrained_atoms":0,"_id":4217},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4218,"sdf_info":"x0864_0_A_α-x0471_0_A_α\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 1.4480 12.0830 -6.5710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4420 11.4920 -6.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2740 11.7930 -5.0390 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0720 10.3620 -7.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4100 12.5210 -3.9530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4840 11.1770 -4.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2170 9.7520 -6.6870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4080 11.7740 -2.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9070 8.3240 -7.6640 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9610 10.1950 -5.5330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5140 10.4270 -2.6560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3000 12.3210 -1.4490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1280 13.7400 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6340 13.6960 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4210 14.9120 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8970 14.9600 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3150 15.2290 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8850 14.7160 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2380 14.7350 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6700 15.2580 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3480 14.5170 1.6010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6050 14.9990 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9790 14.9310 -0.4720 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3870 14.6350 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8100 14.4810 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9050 14.1320 2.6230 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9890 14.9730 3.7020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3020 16.1460 3.4870 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7130 14.4380 5.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9480 13.7010 5.6260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3400 15.5830 6.0500 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 3 6 1 0\n 4 7 2 0\n 5 8 1 0\n 7 9 1 0\n 6 10 2 0\n 7 10 1 0\n 8 11 1 0\n 8 12 2 3\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 2 0\n 17 20 1 0\n 19 21 1 0\n 19 22 1 0\n 20 22 2 0\n 22 23 1 0\n 21 24 2 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 2 0\n 27 29 1 0\n 29 30 1 0\n 29 31 1 0\nM END\n","name":"x0864_0_A_α-x0471_0_A_α","smiles":"CC(C)C(=O)NCc1nc2cc(CCCN=C(O)Cn3ccc(Br)cc3=O)ccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5454,"computed_set":"netFPt9","computed_inspirations":[27380,27424],"numerical_scores":{"∆G_unbound":1.670103,"runtime":37.279462,"comRMSD":0.415238,"∆∆G":-10.081483,"N_constrained_atoms":28,"LE":-0.325209,"%Rank":8.689123,"∆G_bound":-8.41138,"N_hits":2,"N_unconstrained_atoms":3,"_id":4218},"text_scores":{"smiles":"CC(C)C(=O)NCc1nc2cc(CCCN=C(O)Cn3ccc(Br)cc3=O)ccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4219,"sdf_info":"5cms_H_7_H_β-5dus_0_A_α\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.6120 21.3220 -7.9780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9780 19.8230 -7.6860 P 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1360 18.7840 -7.3960 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0280 21.6820 -8.0920 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0780 19.6990 -6.6620 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3250 19.2370 -9.0170 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8450 20.9860 -7.1320 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4060 23.2000 -7.8690 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0480 17.8090 -6.1550 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1590 23.7880 -8.9530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9450 21.8380 -6.8360 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2710 23.1660 -6.6030 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5460 17.2960 -6.1170 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0890 16.7440 -6.1550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0630 18.7940 -4.9010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6030 21.4450 -5.6420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2730 24.1960 -6.5310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 4 8 1 0\n 3 9 1 0\n 8 10 1 6\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 9 13 1 0\n 9 14 2 0\n 9 15 1 0\n 11 16 1 1\n 12 17 1 6\nM END\n","name":"5cms_H_7_H_β-5dus_0_A_α","smiles":"O=P(O)(O)O[P@@](=O)(O)O[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5905,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.974322,"runtime":36.412585,"comRMSD":0.686885,"∆∆G":-11.966953,"N_constrained_atoms":17,"LE":-0.703938,"%Rank":8.710577,"∆G_bound":-9.992631,"N_hits":2,"N_unconstrained_atoms":0,"_id":4219},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4220,"sdf_info":"5CB5_0_Q_γ-5dus_0_A_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.3560 12.9520 -4.2680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2020 13.7070 -3.9760 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3890 14.7220 -2.8380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2300 14.5630 -5.1510 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6530 14.5720 -5.0940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0820 16.0160 -3.3750 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4140 15.8860 -4.7560 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0120 17.1510 -5.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4030 18.1840 -5.8320 P 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8570 19.5270 -6.3860 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4760 17.5320 -6.6570 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9080 18.6980 -4.4240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1830 19.9530 -7.7070 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4440 20.6070 -8.4250 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0220 20.8260 -7.6200 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0230 18.6210 -8.5960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 2 0\n 9 12 1 1\n 10 13 1 0\n 13 14 1 0\n 13 15 2 0\n 13 16 1 0\nM END\n","name":"5CB5_0_Q_γ-5dus_0_A_β","smiles":"O=P(O)(O)O[P@](=O)(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5890,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.057928,"runtime":27.32217,"comRMSD":0.636048,"∆∆G":-10.354417,"N_constrained_atoms":16,"LE":-0.647151,"%Rank":8.732032,"∆G_bound":-9.296489,"N_hits":2,"N_unconstrained_atoms":0,"_id":4220},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4221,"sdf_info":"5cb5_A_0_A_β-3ew5_C_0_C_α\n RDKit 3D\n\n 14 13 0 0 0 0 0 0 0 0999 V2000\n -1.6650 20.4420 -8.2830 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2570 19.8330 -7.8170 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4400 19.0280 -6.4870 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1340 21.5890 -7.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8660 20.8100 -7.8240 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0270 18.6210 -8.8380 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6390 21.8740 -7.7730 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7060 18.2690 -5.9770 P 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8890 23.1820 -8.5200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3850 21.9240 -6.5480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2220 16.8780 -5.3900 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7770 18.0630 -6.9700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1880 19.1070 -4.7200 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6160 22.9480 -9.7290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 3 8 1 0\n 7 9 1 0\n 7 10 1 1\n 8 11 1 0\n 8 12 2 0\n 8 13 1 0\n 9 14 1 0\nM END\n","name":"5cb5_A_0_A_β-3ew5_C_0_C_α","smiles":"O=P(O)(O)O[P@@](=O)(O)OC[C@@H](O)CO","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5899,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.523017,"runtime":43.827589,"comRMSD":0.661692,"∆∆G":-11.149887,"N_constrained_atoms":14,"LE":-0.79642,"%Rank":8.753486,"∆G_bound":-9.62687,"N_hits":2,"N_unconstrained_atoms":0,"_id":4221},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OC[C@@H](O)CO","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4222,"sdf_info":"EU0860_0_A_α-x0766_0_A_α\n RDKit 3D\n\n 24 26 0 0 0 0 0 0 0 0999 V2000\n 1.7950 9.0810 -10.2600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8930 9.4600 -9.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0980 8.7030 -8.6030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2700 7.9590 -10.3920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8170 10.6880 -8.5330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6790 9.5100 -7.6600 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1300 10.7310 -7.5990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7820 9.1890 -6.7690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4510 8.9270 -5.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5800 9.9610 -4.5630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2020 10.6900 -3.3700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1190 10.9490 -2.4420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4710 12.1930 -2.5750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2340 12.6700 -1.7530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1210 12.9720 -3.8450 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3910 13.2840 -4.6620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5180 14.3680 -3.6140 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6490 14.7860 -4.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7010 15.2710 -3.4290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5770 14.5260 -2.5510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9350 14.7050 -2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2900 14.5190 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4140 14.6900 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8220 14.8640 -1.3050 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 2 0\n 2 5 1 0\n 3 6 1 0\n 5 7 2 0\n 6 7 1 0\n 6 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 0\n 15 13 1 1\n 15 16 1 0\n 15 17 1 0\n 16 18 1 0\n 17 19 1 0\n 18 19 1 0\n 17 20 1 1\n 20 21 2 0\n 20 22 1 0\n 22 23 2 0\n 21 24 1 0\n 23 24 1 0\nM END\n","name":"EU0860_0_A_α-x0766_0_A_α","smiles":"O=Cc1cnn(CCCCOC(=O)[C@@H]2CCC[C@@H]2c2ccsc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5399,"computed_set":"netFPt9","computed_inspirations":[27411],"numerical_scores":{"∆G_unbound":0.666848,"runtime":36.566805,"comRMSD":0.231513,"∆∆G":-8.36832,"N_constrained_atoms":21,"LE":-0.34868,"%Rank":8.774941,"∆G_bound":-7.701472,"N_hits":2,"N_unconstrained_atoms":3,"_id":4222},"text_scores":{"smiles":"O=Cc1cnn(CCCCOC(=O)C2CCCC2c2ccsc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4223,"sdf_info":"5cb5_F_1_F_β-x0805_0_A_β\n RDKit 3D\n\n 19 19 0 0 0 0 0 0 0 0999 V2000\n -1.6160 20.3710 -8.2310 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3030 19.5710 -7.8510 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4540 18.9540 -6.4090 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1740 18.6320 -8.8870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7060 20.7970 -7.7080 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7250 18.1660 -5.8940 P 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2540 16.9350 -4.9740 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7400 17.8220 -6.9040 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2330 19.2170 -4.8110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0760 16.9370 -4.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5090 15.6280 -3.7920 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4010 14.3930 -3.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9210 15.3160 -4.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6120 13.3340 -3.4060 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3220 13.9940 -4.7580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2070 12.2560 -2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3830 12.9570 -4.6230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0120 11.0430 -3.0070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1110 12.4550 -1.2420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 1\n 7 10 1 0\n 11 10 1 6\n 11 12 1 0\n 11 13 1 0\n 12 14 1 0\n 13 15 1 0\n 14 16 1 6\n 14 17 1 0\n 15 17 1 0\n 16 18 1 0\n 16 19 2 0\nM END\n","name":"5cb5_F_1_F_β-x0805_0_A_β","smiles":"O=C(O)[C@H]1COC[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5711,"computed_set":"netFPt9","computed_inspirations":[27416],"numerical_scores":{"∆G_unbound":1.707801,"runtime":36.237683,"comRMSD":0.572346,"∆∆G":-13.477795,"N_constrained_atoms":18,"LE":-0.709358,"%Rank":8.796396,"∆G_bound":-11.769994,"N_hits":2,"N_unconstrained_atoms":1,"_id":4223},"text_scores":{"smiles":"O=C(O)C1COCC(COP(=O)(O)OP(=O)(O)O)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4224,"sdf_info":"x0900_0_A_α-x1015_0_A_α\n RDKit 3D\n\n 23 25 0 0 0 0 0 0 0 0999 V2000\n -7.1680 15.0470 -0.3830 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9750 14.8840 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0350 14.7640 -1.1870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2450 14.7610 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8260 15.1440 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7470 14.4350 -0.6580 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6820 14.8740 -1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4280 13.8160 -2.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5460 14.2960 -3.9190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1280 13.7040 -3.8740 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1140 12.2370 -3.8990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4880 13.9360 -2.4990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6580 15.0170 -1.9550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3110 11.7170 -2.6700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8250 12.7470 -1.9480 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5040 11.4530 -5.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2650 10.5560 -2.2550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0680 11.6570 -6.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4700 10.4470 -4.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3160 10.8780 -7.3840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8570 9.6660 -5.9870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2780 9.8840 -7.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7570 8.9230 -8.5730 Cl 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 4 5 1 0\n 3 6 1 0\n 5 6 1 0\n 6 7 1 6\n 7 8 1 0\n 8 9 1 0\n 10 9 1 1\n 10 11 1 0\n 10 12 1 0\n 12 13 2 0\n 11 14 1 0\n 12 15 1 0\n 14 15 1 0\n 11 16 1 0\n 14 17 2 0\n 16 18 2 0\n 16 19 1 0\n 18 20 1 0\n 19 21 2 0\n 20 22 2 0\n 21 22 1 0\n 22 23 1 0\nM END\n","name":"x0900_0_A_α-x1015_0_A_α","smiles":"O=C1CC[C@H](CCC[C@H]2C(=O)NC(=O)N2c2ccc(Cl)cc2)N1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5546,"computed_set":"netFPt9","computed_inspirations":[27427,27454],"numerical_scores":{"∆G_unbound":0.586468,"runtime":42.652388,"comRMSD":0.315485,"∆∆G":-6.369962,"N_constrained_atoms":21,"LE":-0.276955,"%Rank":8.81785,"∆G_bound":-5.783494,"N_hits":2,"N_unconstrained_atoms":2,"_id":4224},"text_scores":{"smiles":"O=C1CCC(CCCC2C(=O)NC(=O)N2c2ccc(Cl)cc2)N1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4225,"sdf_info":"x0950_0_A_α-x0662_0_A_β\n RDKit 3D\n\n 15 15 0 0 0 0 0 0 0 0999 V2000\n 3.0430 12.5820 -4.3210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5350 12.6830 -4.4930 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1760 11.9560 -5.6970 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8830 12.0760 -3.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3790 10.9670 -3.1700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9200 12.9090 -2.1740 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1280 11.6370 -5.9290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0670 11.9240 -5.2140 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2650 10.8410 -7.1890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7070 10.9790 -8.1800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3300 9.9520 -7.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6360 10.2540 -9.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4020 9.2190 -8.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6050 10.4080 -10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4240 9.3720 -9.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 2 0\n 4 6 1 0\n 3 7 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 2 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 12 14 1 0\n 12 15 2 0\n 13 15 1 0\nM END\n","name":"x0950_0_A_α-x0662_0_A_β","smiles":"C[C@@H](OC(=O)c1cccc(N)c1)C(=O)O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5781,"computed_set":"netFPt9","computed_inspirations":[27396,30187],"numerical_scores":{"∆G_unbound":0.516212,"runtime":26.829715,"comRMSD":0.390046,"∆∆G":-2.972234,"N_constrained_atoms":15,"LE":-0.198149,"%Rank":8.839305,"∆G_bound":-2.456022,"N_hits":2,"N_unconstrained_atoms":0,"_id":4225},"text_scores":{"smiles":"C[C@@H](OC(=O)c1cccc(N)c1)C(=O)O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4226,"sdf_info":"x0299_0_A_α-x0158_0_B_α\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n 14.0530 8.2720 12.3380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8710 8.2180 13.4420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.0030 8.6910 13.4740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5760 8.3550 10.9950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2240 7.4930 14.6280 C 0 0 1 0 0 0 0 0 0 0 0 0\n 14.7640 6.9840 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0860 7.5580 15.9120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7530 7.9050 14.8390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3950 5.8460 11.1310 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2920 6.6730 9.2810 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7660 8.8780 16.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4460 9.1770 15.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2740 5.2890 9.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7110 4.7540 10.3700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1780 9.9020 15.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5590 3.3830 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7260 4.4130 8.2230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4620 11.3390 14.9550 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0090 2.5310 9.5690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5850 3.0350 8.4060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7490 11.7340 13.4780 S 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7870 11.4570 12.4310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2560 10.8740 13.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0780 13.5060 13.4450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3010 11.7750 12.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4120 13.9310 12.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5190 13.0230 13.1470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8030 13.6880 12.7660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8730 15.1880 13.0710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9690 15.9410 11.9370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8510 15.6360 14.2080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 16.0860 17.3650 12.1090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1530 17.9380 11.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 1 0\n 5 7 1 1\n 5 8 1 0\n 6 9 1 0\n 6 10 2 0\n 7 11 1 0\n 8 12 1 0\n 10 13 1 0\n 9 14 1 0\n 13 14 2 0\n 12 15 1 0\n 14 16 1 0\n 13 17 1 0\n 15 18 1 0\n 16 19 2 0\n 17 20 2 0\n 19 20 1 0\n 18 21 2 0\n 21 22 2 0\n 21 23 1 0\n 21 24 1 0\n 23 25 1 0\n 24 26 1 0\n 25 27 1 0\n 26 27 1 0\n 27 28 1 0\n 28 29 1 0\n 29 30 1 0\n 29 31 2 0\n 30 32 1 0\n 32 33 1 0\nM END\n","name":"x0299_0_A_α-x0158_0_B_α","smiles":"CCOC(=O)CN1CCS(=O)(=NCCC[C@H](CC)C(=O)NCc2nc3ccccc3[nH]2)CC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5534,"computed_set":"netFPt9","computed_inspirations":[27358,27368],"numerical_scores":{"∆G_unbound":2.40799,"runtime":49.091691,"comRMSD":0.391776,"∆∆G":-6.17304,"N_constrained_atoms":30,"LE":-0.187062,"%Rank":8.860759,"∆G_bound":-3.76505,"N_hits":2,"N_unconstrained_atoms":3,"_id":4226},"text_scores":{"smiles":"CCOC(=O)CN1CCS(=O)(=NCCCC(CC)C(=O)NCc2nc3ccccc3[nH]2)CC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4227,"sdf_info":"5cb5_P_0_P_β-6MEA_0_B_β\n RDKit 3D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n -1.7120 20.4180 -8.0610 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2520 19.8360 -7.7870 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3400 18.8810 -6.5590 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7890 20.8840 -7.7600 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0360 18.7740 -8.9550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6530 18.2380 -5.9750 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1460 17.0630 -5.0240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6310 17.7770 -6.9830 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2130 19.3420 -4.9830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 0\nM END\n","name":"5cb5_P_0_P_β-6MEA_0_B_β","smiles":"O=P(O)(O)OP(=O)(O)O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5896,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.687887,"runtime":27.953388,"comRMSD":0.611283,"∆∆G":-8.951358,"N_constrained_atoms":9,"LE":-0.994595,"%Rank":8.882214,"∆G_bound":-8.263471,"N_hits":2,"N_unconstrained_atoms":0,"_id":4227},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4228,"sdf_info":"x0855_0_A_α-5cms_R_17_R_γ\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n 1.3970 12.5440 -2.0660 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7180 11.7170 -2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4040 12.2990 -4.2400 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4070 10.5870 -2.4930 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5900 11.4740 -4.8940 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0700 13.7470 -4.2360 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4080 10.6430 -5.9630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8620 11.4910 -4.4360 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2740 14.5680 -2.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6050 14.5000 -5.3470 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6970 13.6800 -5.7860 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6320 10.0850 -6.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4930 10.6340 -5.2390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3870 15.9130 -3.4560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0630 15.8190 -4.7150 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1020 8.8420 -7.4970 Br 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6930 17.0650 -5.5170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 2 1 1\n 2 4 2 0\n 3 5 1 0\n 3 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 9 1 1\n 6 10 1 0\n 10 11 1 1\n 7 12 2 0\n 8 13 2 0\n 12 13 1 0\n 9 14 1 0\n 10 15 1 0\n 14 15 1 0\n 12 16 1 0\n 15 17 1 6\nM END\n","name":"x0855_0_A_α-5cms_R_17_R_γ","smiles":"C[C@H]1OC[C@H]([C@@H](C(=O)O)n2cc(Br)cn2)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5808,"computed_set":"netFPt9","computed_inspirations":[27423],"numerical_scores":{"∆G_unbound":1.144219,"runtime":37.396135,"comRMSD":0.426835,"∆∆G":-3.030808,"N_constrained_atoms":17,"LE":-0.178283,"%Rank":8.903669,"∆G_bound":-1.886589,"N_hits":2,"N_unconstrained_atoms":0,"_id":4228},"text_scores":{"smiles":"CC1OCC(C(C(=O)O)n2cc(Br)cn2)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4229,"sdf_info":"x0128_0_A_α-x0766_0_A_α\n RDKit 3D\n\n 28 31 0 0 0 0 0 0 0 0999 V2000\n -6.4930 14.4030 2.3110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6200 15.0900 2.8150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5480 15.4740 2.1120 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7400 14.8480 1.1190 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.5040 15.2560 4.1900 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7240 14.8640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4310 14.1460 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3290 15.1970 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7960 14.8220 -0.6810 C 0 0 2 0 0 0 0 0 0 0 0 0\n -8.3200 15.9870 5.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9030 15.5690 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0120 17.1350 4.7100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4800 15.6330 6.4590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0260 13.8930 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6680 15.7740 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8050 17.9000 5.5060 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2970 16.3970 7.3050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5080 14.2750 -1.7620 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4810 15.5040 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9270 17.5150 6.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7070 14.3160 -3.1230 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5900 13.4960 -3.1190 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0850 15.6590 -3.5800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3800 12.0770 -2.7130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1900 13.7730 -4.4880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1290 15.2980 -4.4810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4070 11.7020 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1390 11.2180 -3.7130 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 4 1 1 1\n 2 5 1 0\n 4 6 1 0\n 4 7 1 0\n 6 8 2 0\n 9 7 1 1\n 5 10 1 0\n 8 11 1 0\n 9 11 1 0\n 10 12 2 0\n 10 13 1 0\n 9 14 1 0\n 9 15 1 0\n 12 16 1 0\n 13 17 2 0\n 18 14 1 6\n 15 19 2 0\n 18 19 1 0\n 16 20 2 0\n 17 20 1 0\n 18 21 1 0\n 21 22 1 0\n 21 23 1 1\n 22 24 1 6\n 22 25 1 0\n 23 26 1 0\n 25 26 1 0\n 24 27 2 0\n 24 28 1 0\nM END\n","name":"x0128_0_A_α-x0766_0_A_α","smiles":"O=C(Nc1cccnc1)N[C@@H]1C=CC[C@@]2(C=C[C@H]([C@H]3CCC[C@@H]3C(=O)O)C2)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5809,"computed_set":"netFPt9","computed_inspirations":[27355,27411],"numerical_scores":{"∆G_unbound":0.534399,"runtime":39.889773,"comRMSD":0.685762,"∆∆G":-9.07417,"N_constrained_atoms":28,"LE":-0.324078,"%Rank":8.925123,"∆G_bound":-8.539771,"N_hits":2,"N_unconstrained_atoms":0,"_id":4229},"text_scores":{"smiles":"O=C(Nc1cccnc1)NC1C=CCC2(C=CC(C3CCCC3C(=O)O)C2)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4230,"sdf_info":"5cb5_P_0_P_β-4IQY_0_A_α\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -2.0760 21.0570 -7.3680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6960 20.3000 -7.8000 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3980 19.0940 -6.8000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1290 21.5410 -8.2220 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5230 21.1530 -7.9080 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9790 19.4610 -9.1150 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3400 20.7910 -7.9540 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5410 23.0220 -7.9500 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5710 18.3030 -6.0820 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1720 23.7050 -9.0620 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3280 21.7500 -7.6180 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5590 22.7980 -6.8440 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8410 17.2610 -5.1330 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6080 17.6900 -6.9260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1450 19.3520 -5.0310 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3660 21.1890 -6.8410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3740 23.9540 -6.5770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 4 8 1 0\n 3 9 1 0\n 8 10 1 6\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 9 13 1 0\n 9 14 2 0\n 9 15 1 0\n 11 16 1 1\n 12 17 1 6\nM END\n","name":"5cb5_P_0_P_β-4IQY_0_A_α","smiles":"O=P(O)(O)O[P@@](=O)(O)O[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5905,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.974322,"runtime":46.921978,"comRMSD":0.682543,"∆∆G":-11.696897,"N_constrained_atoms":17,"LE":-0.688053,"%Rank":8.946578,"∆G_bound":-9.722575,"N_hits":2,"N_unconstrained_atoms":0,"_id":4230},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4231,"sdf_info":"x0104_0_A_β-x0253_0_A_α\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n -6.8140 14.7980 2.6440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2870 14.7610 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1070 14.6350 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9150 14.8540 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3410 14.8240 -0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5460 14.6050 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1680 14.7010 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6850 14.6530 -2.4480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3120 15.0180 -2.6510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4690 14.6370 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9550 14.4350 -1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6240 13.7570 -3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5280 12.7220 -3.0310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4860 12.9690 -2.0190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0680 11.3860 -2.8270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2210 12.7340 -4.4060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4790 11.9980 -5.4220 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1490 11.6920 -6.5630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2610 12.1360 -6.7070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5190 10.7870 -7.5750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4560 9.8870 -7.1280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8590 10.7940 -8.9380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0860 9.0090 -8.0210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2390 9.9260 -9.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1270 8.0520 -7.5290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7320 9.0350 -9.3740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 5 7 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 20 21 2 0\n 20 22 1 0\n 21 23 1 0\n 22 24 2 0\n 23 25 1 0\n 23 26 2 0\n 24 26 1 0\nM END\n","name":"x0104_0_A_β-x0253_0_A_α","smiles":"Cc1cccc(C(=O)NCC(O)(O)CCCCOc2ccc(N)cn2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5443,"computed_set":"netFPt9","computed_inspirations":[27354,27364],"numerical_scores":{"∆G_unbound":0.596491,"runtime":38.880052,"comRMSD":0.252546,"∆∆G":-6.595104,"N_constrained_atoms":23,"LE":-0.253658,"%Rank":8.968033,"∆G_bound":-5.998613,"N_hits":2,"N_unconstrained_atoms":3,"_id":4231},"text_scores":{"smiles":"Cc1cccc(C(=O)NCC(O)(O)CCCCOc2ccc(N)cn2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4232,"sdf_info":"x0681_0_A_α-x0253_0_A_α\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n -4.1230 15.5760 -3.0120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4040 14.8490 -2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2870 14.2490 -2.4200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1070 14.8410 -0.7410 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4760 13.4410 -1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8790 13.5740 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3750 15.2410 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0070 13.6280 -1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5810 13.3760 0.5370 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1120 14.8080 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0190 12.5630 -1.4310 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6350 12.5660 -2.8590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5580 14.3610 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2190 12.1850 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8590 11.6920 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9420 12.4370 -2.3360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0520 11.2760 -2.7310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7740 12.9760 -4.3600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3150 11.9710 -5.3210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0530 11.6870 -6.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1670 12.1560 -6.6010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4450 10.7530 -7.4720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5360 9.8250 -7.1040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8530 10.7940 -8.8190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1000 8.9580 -8.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2980 9.9360 -9.7670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1510 7.9740 -7.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6750 9.0210 -9.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 4 2 1 6\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 1 0\n 6 9 1 0\n 7 10 1 0\n 6 11 2 0\n 8 12 1 0\n 9 13 1 0\n 10 13 1 0\n 9 14 1 0\n 11 15 1 0\n 14 15 2 0\n 12 16 1 0\n 12 17 1 0\n 12 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 2 0\n 22 24 1 0\n 23 25 1 0\n 24 26 2 0\n 25 27 1 0\n 25 28 2 0\n 26 28 1 0\nM END\n","name":"x0681_0_A_α-x0253_0_A_α","smiles":"Cc1cccc(C(=O)NCC(O)(O)CCN=C(N)[C@@H]2CCCn3ccnc32)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5603,"computed_set":"netFPt9","computed_inspirations":[27364,27398],"numerical_scores":{"∆G_unbound":1.25932,"runtime":61.254299,"comRMSD":0.445729,"∆∆G":-7.871153,"N_constrained_atoms":26,"LE":-0.281113,"%Rank":8.989487,"∆G_bound":-6.611833,"N_hits":2,"N_unconstrained_atoms":2,"_id":4232},"text_scores":{"smiles":"Cc1cccc(C(=O)NCC(O)(O)CCN=C(N)C2CCCn3ccnc32)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4233,"sdf_info":"5CB5_0_I_δ-x0587_0_A_α\n RDKit 3D\n\n 22 24 0 0 0 0 0 0 0 0999 V2000\n -3.7220 15.6000 1.7740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5390 15.4430 0.9570 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6950 14.7320 -0.3680 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5240 14.8060 1.7440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3260 15.0390 -0.9570 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5590 15.2400 -1.4260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2320 14.5600 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4930 14.6270 -2.3200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7840 15.2220 -2.6500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2630 14.3340 -0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8210 14.5490 -1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5290 13.2600 -1.9460 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3660 15.0850 -2.7100 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8080 14.6100 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1270 14.4110 -0.6270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3080 14.8680 0.8330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9620 14.4930 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1890 14.9380 1.8510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5340 14.7630 1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4870 14.8620 2.8370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0040 14.8970 4.1160 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6890 14.9340 2.6240 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 3 5 1 0\n 3 6 1 6\n 4 7 1 0\n 5 8 1 6\n 6 9 1 0\n 8 9 1 0\n 5 10 1 0\n 7 10 1 0\n 6 11 1 0\n 11 12 1 0\n 11 13 1 0\n 11 14 1 0\n 14 15 2 0\n 14 16 1 0\n 15 17 1 0\n 16 18 2 0\n 17 19 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 20 22 2 0\nM END\n","name":"5CB5_0_I_δ-x0587_0_A_α","smiles":"NC(=O)c1cnc(C(F)(F)N2CN[C@@H]3NCN[C@H](N)[C@H]32)nc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5797,"computed_set":"netFPt9","computed_inspirations":[27387],"numerical_scores":{"∆G_unbound":2.976553,"runtime":27.714753,"comRMSD":0.4563,"∆∆G":-0.915888,"N_constrained_atoms":22,"LE":-0.041631,"%Rank":9.010942,"∆G_bound":2.060665,"N_hits":2,"N_unconstrained_atoms":0,"_id":4233},"text_scores":{"smiles":"NC(=O)c1cnc(C(F)(F)N2CNC3NCNC(N)C32)nc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4234,"sdf_info":"mac-327_0_A_α-MAC-257_0_A_α\n RDKit 3D\n\n 15 16 0 0 0 0 0 0 0 0999 V2000\n 7.1680 27.9880 15.5580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2210 28.4430 16.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4780 29.1790 17.3330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8440 28.0030 16.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5400 26.9440 15.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7840 28.6840 16.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2770 26.5430 14.9950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4750 28.2900 16.4160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2450 27.2150 15.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8980 26.7550 15.1830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6010 25.4320 14.8370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1640 27.6840 15.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6980 25.0500 14.4790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4590 27.3050 14.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7260 25.9870 14.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 4 6 1 0\n 5 7 1 0\n 6 8 2 0\n 7 9 2 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 10 12 1 0\n 11 13 1 0\n 12 14 2 0\n 13 15 2 0\n 14 15 1 0\nM END\n","name":"mac-327_0_A_α-MAC-257_0_A_α","smiles":"O=C(O)c1ccc(-c2ccccc2)nc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":4024,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.1705,"runtime":30.800143,"comRMSD":0.507585,"∆∆G":-6.423182,"N_constrained_atoms":15,"LE":-0.428212,"%Rank":9.032396,"∆G_bound":-6.252682,"N_hits":2,"N_unconstrained_atoms":0,"_id":4234},"text_scores":{"smiles":"O=C(O)c1ccc(-c2ccccc2)nc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4235,"sdf_info":"x0128_0_A_α-x0844_0_A_α\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -6.7340 14.6120 2.4360 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8230 15.1930 3.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7520 15.5860 2.3020 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0970 14.7310 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7450 15.2670 4.3670 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7530 14.6560 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7110 14.9370 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0300 14.7770 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9910 15.0570 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5140 16.0770 5.2360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6490 14.9720 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1910 17.2310 4.8520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6130 15.7010 6.5770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6210 15.1160 -2.7700 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9330 17.9990 5.6900 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3690 16.4760 7.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0040 17.6070 6.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 6 8 1 0\n 7 9 2 0\n 5 10 1 0\n 8 11 2 0\n 9 11 1 0\n 10 12 2 0\n 10 13 1 0\n 11 14 1 0\n 12 15 1 0\n 13 16 2 0\n 15 17 2 0\n 16 17 1 0\nM END\n","name":"x0128_0_A_α-x0844_0_A_α","smiles":"O=C(Nc1ccc(Br)cc1)Nc1cccnc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5810,"computed_set":"netFPt9","computed_inspirations":[27355,27420],"numerical_scores":{"∆G_unbound":0.336697,"runtime":29.382943,"comRMSD":0.536087,"∆∆G":-6.652424,"N_constrained_atoms":17,"LE":-0.391319,"%Rank":9.053851,"∆G_bound":-6.315727,"N_hits":2,"N_unconstrained_atoms":0,"_id":4235},"text_scores":{"smiles":"O=C(Nc1ccc(Br)cc1)Nc1cccnc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4236,"sdf_info":"x0855_0_A_α-x0128_0_A_α\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 1.6730 12.8570 -2.3340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5420 12.2910 -2.9610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5150 12.5200 -4.4870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6670 10.8920 -2.7620 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7660 12.7480 -2.2770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5840 13.5750 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4820 11.6660 -5.0900 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8940 13.6220 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3160 10.7530 -6.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7480 11.7470 -4.6280 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6230 14.9540 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5560 10.2010 -6.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4040 10.8410 -5.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0570 8.8680 -7.4690 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1250 14.9120 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9260 15.0670 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7360 14.7200 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3130 15.0240 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1320 14.6760 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7970 14.4870 2.4170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9140 14.8270 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8370 15.1480 3.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7770 15.5380 2.3270 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7010 15.3010 4.3630 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4870 16.0960 5.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1670 17.2510 4.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6010 15.7060 6.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9220 18.0060 5.6950 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3700 16.4670 7.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0070 17.5990 6.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 5 6 1 0\n 3 7 1 0\n 6 8 1 0\n 7 9 1 0\n 7 10 1 0\n 8 11 1 0\n 9 12 2 0\n 10 13 2 0\n 12 13 1 0\n 12 14 1 0\n 11 15 1 0\n 15 16 2 0\n 15 17 1 0\n 16 18 1 0\n 17 19 2 0\n 19 20 1 0\n 18 21 2 0\n 19 21 1 0\n 20 22 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 25 26 2 0\n 25 27 1 0\n 26 28 1 0\n 27 29 2 0\n 28 30 2 0\n 29 30 1 0\nM END\n","name":"x0855_0_A_α-x0128_0_A_α","smiles":"O=C(Nc1cccnc1)Nc1cccc(CCCCC(O)(O)Cn2cc(Br)cn2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5385,"computed_set":"netFPt9","computed_inspirations":[27355,27423],"numerical_scores":{"∆G_unbound":0.463337,"runtime":47.656259,"comRMSD":0.27524,"∆∆G":-9.604997,"N_constrained_atoms":26,"LE":-0.320167,"%Rank":9.075306,"∆G_bound":-9.14166,"N_hits":2,"N_unconstrained_atoms":4,"_id":4236},"text_scores":{"smiles":"O=C(Nc1cccnc1)Nc1cccc(CCCCC(O)(O)Cn2cc(Br)cn2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4237,"sdf_info":"5cb5_L_0_L_β-4IQY_0_B_α\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.8220 21.2280 -8.7450 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7450 20.3520 -7.8920 P 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3700 19.8890 -6.5070 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2260 21.5780 -8.5730 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5820 21.0290 -7.7130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5270 18.9700 -8.6840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0430 20.7320 -7.7400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5510 23.0380 -8.0920 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5090 18.3480 -6.1440 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2110 23.8210 -9.1130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1720 21.5820 -7.5950 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5260 22.7800 -6.9350 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0680 17.6940 -6.2720 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5600 17.5930 -6.8250 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6800 18.3730 -4.5670 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2350 21.0080 -6.8550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4520 23.8690 -6.7400 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 4 8 1 0\n 3 9 1 0\n 8 10 1 6\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 9 13 1 0\n 9 14 2 0\n 9 15 1 0\n 11 16 1 1\n 12 17 1 6\nM END\n","name":"5cb5_L_0_L_β-4IQY_0_B_α","smiles":"O=P(O)(O)O[P@@](=O)(O)O[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5905,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.974322,"runtime":34.058509,"comRMSD":0.718051,"∆∆G":-12.80357,"N_constrained_atoms":17,"LE":-0.753151,"%Rank":9.09676,"∆G_bound":-10.829248,"N_hits":2,"N_unconstrained_atoms":0,"_id":4237},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4238,"sdf_info":"x0967_0_A_α-x0438_0_A_α\n RDKit 3D\n\n 15 16 0 0 0 0 0 0 0 0999 V2000\n -8.5660 16.1660 4.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4600 15.4840 2.8410 S 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7480 15.0140 3.3150 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4900 14.0610 2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4040 16.4280 1.7420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4870 14.3370 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1340 14.4920 1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8670 14.4400 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0110 14.6690 -1.0060 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2270 14.7240 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7100 14.8060 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8580 14.8690 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8880 15.0160 -1.7690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0110 15.0830 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5720 15.1500 -1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 2 0\n 2 4 1 0\n 2 5 2 0\n 4 6 1 0\n 6 7 2 0\n 6 8 1 0\n 8 9 2 0\n 7 10 1 0\n 9 11 1 0\n 10 11 2 0\n 10 12 1 0\n 11 13 1 0\n 12 14 2 0\n 13 15 2 0\n 14 15 1 0\nM END\n","name":"x0967_0_A_α-x0438_0_A_α","smiles":"CS(=O)(=O)Cc1cnc2ncccc2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5811,"computed_set":"netFPt9","computed_inspirations":[27377,27451],"numerical_scores":{"∆G_unbound":0.192677,"runtime":27.023565,"comRMSD":0.437299,"∆∆G":-4.243502,"N_constrained_atoms":15,"LE":-0.2829,"%Rank":9.118215,"∆G_bound":-4.050826,"N_hits":2,"N_unconstrained_atoms":0,"_id":4238},"text_scores":{"smiles":"CS(=O)(=O)Cc1cnc2ncccc2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4239,"sdf_info":"x0228_0_B_β-x0380_0_B_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n -6.3660 25.6750 -13.9010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2520 25.3830 -13.1030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9660 25.7860 -13.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4050 24.6810 -11.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8040 26.4700 -14.6600 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3040 24.3820 -11.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8630 25.5060 -12.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4220 26.7540 -14.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5250 23.6260 -9.8350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0350 24.8060 -11.5310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3460 28.1890 -15.4080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7350 28.6950 -15.8130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1570 29.8590 -15.0150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6240 31.1220 -15.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4280 29.7200 -14.3580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1970 32.1630 -14.9560 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2450 31.2200 -15.8990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5430 29.2600 -13.0380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5950 30.0500 -15.0740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3680 28.8850 -12.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3810 31.5920 -17.3130 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8210 29.1420 -12.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8610 29.9280 -14.4970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0260 28.5710 -10.9100 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9710 29.4700 -13.1980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 2 0\n 3 7 1 0\n 5 8 1 0\n 6 9 1 0\n 6 10 1 0\n 7 10 2 0\n 8 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 15 1 0\n 14 16 2 0\n 14 17 1 0\n 15 18 2 0\n 15 19 1 0\n 18 20 1 0\n 17 21 1 0\n 18 22 1 0\n 19 23 2 0\n 22 24 1 0\n 22 25 2 0\n 23 25 1 0\nM END\n","name":"x0228_0_B_β-x0380_0_B_α","smiles":"Cc1ccc(OCCCN(C(=O)CN)c2cccc(Cl)c2C)c(N)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5593,"computed_set":"netFPt9","computed_inspirations":[27363,27372],"numerical_scores":{"∆G_unbound":0.731027,"runtime":40.9267,"comRMSD":0.340543,"∆∆G":-5.12764,"N_constrained_atoms":23,"LE":-0.205106,"%Rank":9.13967,"∆G_bound":-4.396613,"N_hits":2,"N_unconstrained_atoms":2,"_id":4239},"text_scores":{"smiles":"Cc1ccc(OCCCN(C(=O)CN)c2cccc(Cl)c2C)c(N)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4240,"sdf_info":"x0727_0_A_α-x0962_0_A_α\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n 0.1160 11.4790 -5.6260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8590 12.3700 -4.7250 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4260 13.8300 -4.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6860 11.1000 -6.8010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6530 11.7020 -7.1970 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7100 11.9050 -3.2610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0970 9.9180 -7.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0750 10.9190 -2.9150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3510 12.6870 -2.3610 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2090 14.5370 -3.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1980 10.2680 -8.2930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2310 8.7290 -6.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6890 14.8870 -3.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1360 9.0910 -8.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7400 8.5730 -6.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4370 14.9060 -2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0770 14.9590 -1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8760 15.0560 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4330 15.3800 0.8040 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2260 14.8590 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5140 15.3680 1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6130 15.0510 0.9840 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 4 7 1 0\n 6 8 2 0\n 6 9 1 0\n 3 10 1 0\n 7 11 1 0\n 7 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 1 0\n 14 15 1 0\n 13 16 1 0\n 16 17 3 0\n 17 18 1 0\n 18 19 1 0\n 18 20 2 0\n 19 21 1 0\n 20 22 1 0\n 21 22 2 0\nM END\n","name":"x0727_0_A_α-x0962_0_A_α","smiles":"O=C(N[C@@H](CCCC#Cc1cnc[nH]1)C(=O)O)C1CCCC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5812,"computed_set":"netFPt9","computed_inspirations":[27405,27447],"numerical_scores":{"∆G_unbound":1.207287,"runtime":41.306755,"comRMSD":0.265394,"∆∆G":-4.941371,"N_constrained_atoms":20,"LE":-0.224608,"%Rank":9.161124,"∆G_bound":-3.734085,"N_hits":2,"N_unconstrained_atoms":2,"_id":4240},"text_scores":{"smiles":"O=C(N[C@@H](CCCC#Cc1cnc[nH]1)C(=O)O)C1CCCC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4241,"sdf_info":"2bfq_0_A_β-x0766_0_A_α\n RDKit 3D\n\n 23 24 0 0 0 0 0 0 0 0999 V2000\n -1.5680 20.7460 -8.1990 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2540 19.9280 -7.8350 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4150 19.4990 -6.3340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0560 18.7980 -8.7540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8210 21.1050 -7.7700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5770 18.5030 -5.9340 P 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8720 17.0880 -5.7470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3080 19.0210 -4.7760 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4970 18.3190 -7.2140 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4420 16.6470 -4.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1600 15.1570 -4.6660 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3250 14.8510 -4.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6130 14.1680 -3.5740 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7020 13.5630 -3.0990 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5340 13.4470 -4.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5940 14.6620 -2.5310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4770 12.3270 -2.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9710 14.7260 -2.6600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1990 15.1370 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4420 12.3610 -1.0950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2950 11.1840 -2.9720 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2690 15.5250 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7550 15.3320 -1.2670 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 6\n 7 10 1 0\n 11 10 1 1\n 11 12 1 0\n 11 13 1 0\n 13 14 1 0\n 12 15 1 0\n 14 15 1 0\n 13 16 1 1\n 14 17 1 6\n 16 18 2 0\n 16 19 1 0\n 17 20 2 0\n 17 21 1 0\n 19 22 2 0\n 18 23 1 0\n 22 23 1 0\nM END\n","name":"2bfq_0_A_β-x0766_0_A_α","smiles":"O=C(O)[C@H]1CC[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H]1c1ccsc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5813,"computed_set":"netFPt9","computed_inspirations":[27411],"numerical_scores":{"∆G_unbound":0.799479,"runtime":33.824899,"comRMSD":0.600156,"∆∆G":-12.643462,"N_constrained_atoms":22,"LE":-0.549716,"%Rank":9.182579,"∆G_bound":-11.843983,"N_hits":2,"N_unconstrained_atoms":1,"_id":4241},"text_scores":{"smiles":"O=C(O)C1CCC(COP(=O)(O)OP(=O)(O)O)C1c1ccsc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4242,"sdf_info":"x0910_1_A_α-x0128_0_A_α\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -8.2470 13.9900 0.5580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0530 14.5280 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5240 14.7560 -0.9460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1740 14.9400 1.1800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4030 14.8650 2.5220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2690 15.3260 -0.7620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0690 15.4280 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6310 15.2030 3.0910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6630 15.3260 2.4420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4960 15.3930 4.4610 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3660 16.0940 5.3350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0550 17.2260 4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5930 15.7260 6.6610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9030 17.9710 5.6280 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4650 16.4770 7.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0890 17.5790 6.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 3 6 1 0\n 4 7 1 0\n 6 7 2 0\n 5 8 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 12 14 1 0\n 13 15 2 0\n 14 16 2 0\n 15 16 1 0\nM END\n","name":"x0910_1_A_α-x0128_0_A_α","smiles":"Nc1nncn1NC(=O)Nc1cccnc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5814,"computed_set":"netFPt9","computed_inspirations":[27355,27431],"numerical_scores":{"∆G_unbound":0.6116,"runtime":27.732327,"comRMSD":0.446276,"∆∆G":-4.041065,"N_constrained_atoms":16,"LE":-0.252567,"%Rank":9.204033,"∆G_bound":-3.429466,"N_hits":2,"N_unconstrained_atoms":0,"_id":4242},"text_scores":{"smiles":"Nc1nncn1NC(=O)Nc1cccnc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4243,"sdf_info":"2BFQ_1_A_β-6WOJ_0_A_β\n RDKit 3D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n -1.6830 20.8440 -7.8860 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2430 20.1110 -7.9200 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2760 19.3340 -6.6430 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0340 18.6990 -8.7310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1340 20.9940 -7.4720 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5760 18.6100 -5.9730 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7810 17.3520 -5.6530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8680 18.8480 -4.4000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6990 17.8330 -6.9030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 1 0\n 6 9 1 0\nM CHG 2 4 -1 8 -1\nM END\n","name":"2BFQ_1_A_β-6WOJ_0_A_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5897,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.654534,"runtime":30.837755,"comRMSD":0.490268,"∆∆G":-6.681718,"N_constrained_atoms":9,"LE":-0.742413,"%Rank":9.225488,"∆G_bound":-6.027184,"N_hits":2,"N_unconstrained_atoms":0,"_id":4243},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4244,"sdf_info":"x0574_0_A_α-x0926_0_A_α\n RDKit 3D\n\n 12 13 0 0 0 0 0 0 0 0999 V2000\n 0.1460 14.0410 2.1080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9300 14.3000 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0650 14.3090 1.9660 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9340 14.6250 -0.2910 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0580 14.5630 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6600 14.7710 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4010 14.6130 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6040 15.0440 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3530 14.8660 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9600 15.0870 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6870 14.9130 0.7460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0210 14.5760 2.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 1 0\n 5 6 2 0\n 5 7 1 0\n 6 8 1 0\n 7 9 2 0\n 8 10 2 0\n 9 10 1 0\n 9 11 1 0\n 11 12 1 0\nM END\n","name":"x0574_0_A_α-x0926_0_A_α","smiles":"COc1ccc2sc(N)nc2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":195,"computed_set":"netFPt9","computed_inspirations":[27386,27439],"numerical_scores":{"∆G_unbound":0.052698,"runtime":26.17448,"comRMSD":0.56682,"∆∆G":-8.402375,"N_constrained_atoms":12,"LE":-0.700198,"%Rank":9.246943,"∆G_bound":-8.349677,"N_hits":2,"N_unconstrained_atoms":0,"_id":4244},"text_scores":{"smiles":"COc1ccc2sc(N)nc2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4245,"sdf_info":"6mea_A_0_A_α-6MEA_0_A_β\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -2.3420 21.0650 -7.2310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8570 20.3490 -7.8730 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4360 19.4730 -6.6730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3080 21.8120 -8.1760 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5580 21.1210 -7.7460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8420 18.8330 -8.6400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6120 21.3670 -8.0320 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5400 23.3110 -7.9090 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.3600 23.8460 -8.9070 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3900 18.5330 -5.6950 P 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2010 22.0220 -6.9600 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3900 23.2190 -6.6450 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.3130 21.3130 -5.7750 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2500 24.3400 -6.5540 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1400 16.8780 -5.5240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4150 18.2150 -6.7960 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3570 19.2790 -4.6840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 1 0\n 2 6 1 0\n 4 7 1 0\n 4 8 1 0\n 8 9 1 6\n 3 10 1 0\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 11 13 1 1\n 12 14 1 6\n 10 15 1 0\n 10 16 1 0\n 10 17 1 0\nM CHG 2 5 -1 16 -1\nM END\n","name":"6mea_A_0_A_α-6MEA_0_A_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5900,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.818629,"runtime":25.798839,"comRMSD":0.673585,"∆∆G":-11.220214,"N_constrained_atoms":17,"LE":-0.660013,"%Rank":9.268397,"∆G_bound":-9.401585,"N_hits":2,"N_unconstrained_atoms":0,"_id":4245},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4246,"sdf_info":"x0628_0_A_α-x0676_0_B_α\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n -0.8450 8.6190 -6.7710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1930 10.1010 -6.6680 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1100 10.3830 -5.5520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0210 10.9070 -6.3920 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9910 10.9760 -7.4370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5950 12.1320 -5.8140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4820 11.5020 -4.8330 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.5050 12.3530 -4.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2900 13.2300 -5.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5160 10.5110 -8.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4470 12.7080 -4.4640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9210 9.0880 -9.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0340 12.1650 -3.1080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7650 9.0850 -10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4130 11.1380 -2.8870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4340 12.9630 -2.0900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7510 8.2720 -10.6450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1830 7.1870 -9.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6660 8.1780 -11.6950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8820 7.6540 -11.2320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6300 7.1060 -10.0790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8140 9.1800 -12.7040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6570 6.4520 -9.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9130 10.2710 -12.7770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8350 9.1590 -13.6560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0360 11.2750 -13.7430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9630 10.1600 -14.6300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0620 11.2220 -14.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 3 7 1 0\n 6 7 1 0\n 7 8 1 6\n 6 9 1 0\n 5 10 1 0\n 9 11 1 0\n 10 12 1 0\n 11 13 1 0\n 12 14 1 0\n 13 15 2 0\n 13 16 1 0\n 14 17 2 3\n 17 18 1 0\n 17 19 1 0\n 19 20 1 0\n 18 21 1 0\n 20 21 2 0\n 19 22 1 0\n 21 23 1 0\n 22 24 2 0\n 22 25 1 0\n 24 26 1 0\n 25 27 2 0\n 26 28 2 0\n 27 28 1 0\nM END\n","name":"x0628_0_A_α-x0676_0_B_α","smiles":"CC1=NN(c2ccccc2)C(=NCCCN2[C@@H](C)N[C@H](C)N2CCC(=O)O)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5474,"computed_set":"netFPt9","computed_inspirations":[27393,27397],"numerical_scores":{"∆G_unbound":1.924933,"runtime":50.760876,"comRMSD":0.308807,"∆∆G":-6.726581,"N_constrained_atoms":25,"LE":-0.240235,"%Rank":9.289852,"∆G_bound":-4.801647,"N_hits":2,"N_unconstrained_atoms":3,"_id":4246},"text_scores":{"smiles":"CC1=NN(c2ccccc2)C(=NCCCN2C(C)NC(C)N2CCC(=O)O)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4247,"sdf_info":"x0796_0_B_α-x0423_0_B_α\n RDKit 3D\n\n 33 37 0 0 0 0 0 0 0 0999 V2000\n 10.7060 11.3490 12.5700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9350 11.5000 12.5720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6780 10.9620 11.5380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7870 12.2300 13.6760 C 0 0 1 0 0 0 0 0 0 0 0 0\n 14.0580 10.7840 11.6320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9910 12.8510 12.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0000 13.1580 14.5570 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2060 11.1030 14.6300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5580 14.4710 14.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7780 11.7330 12.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0400 11.0030 15.5920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6290 12.4410 15.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6930 9.6970 11.0480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7050 15.5000 13.7760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.1630 11.6150 12.4680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.0820 9.5700 11.1800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9530 16.9190 14.3210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8130 10.5280 11.8850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8880 17.9380 13.8950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4050 19.3240 13.6390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3860 19.5230 12.7310 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8700 20.3770 14.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3490 21.6540 14.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8590 20.8030 12.5140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3570 21.8670 13.1890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8340 23.1830 12.9700 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3290 24.3030 13.8060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1060 23.3470 12.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3530 24.7060 14.9100 C 0 0 2 0 0 0 0 0 0 0 0 0\n 15.9700 24.4020 12.9470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2980 26.1510 15.2320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7910 24.3710 14.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0270 26.5350 15.8270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 4 2 1 0\n 3 5 1 0\n 4 6 1 6\n 4 7 1 0\n 4 8 1 0\n 7 9 1 0\n 5 10 2 0\n 6 10 1 0\n 8 11 1 0\n 7 12 1 0\n 11 12 1 0\n 5 13 1 0\n 9 14 1 0\n 10 15 1 0\n 13 16 2 0\n 14 17 1 0\n 15 18 2 0\n 16 18 1 0\n 17 19 1 0\n 19 20 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 2 0\n 21 24 1 0\n 23 25 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 1 0\n 26 28 1 0\n 27 29 1 0\n 28 30 1 0\n 29 31 1 6\n 29 32 1 0\n 30 32 1 0\n 31 33 1 0\nM END\n","name":"x0796_0_B_α-x0423_0_B_α","smiles":"CN[C@@H]1CCCN(c2ccc(CCCCN3CCC[C@]34Cc3ccccc3NC4=O)nn2)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5430,"computed_set":"netFPt9","computed_inspirations":[27375,27414],"numerical_scores":{"∆G_unbound":-0.037759,"runtime":74.72638,"comRMSD":0.332368,"∆∆G":-8.834317,"N_constrained_atoms":29,"LE":-0.267707,"%Rank":9.311307,"∆G_bound":-8.872076,"N_hits":2,"N_unconstrained_atoms":4,"_id":4247},"text_scores":{"smiles":"CNC1CCCN(c2ccc(CCCCN3CCCC34Cc3ccccc3NC4=O)nn2)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4248,"sdf_info":"x0128_0_A_α-x0465_0_A_α\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n -6.6570 14.5680 2.4330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7620 15.1600 2.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7590 15.5720 2.3860 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1130 14.6910 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6950 15.2850 4.3410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0410 14.8860 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7420 14.6300 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6250 15.0260 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3190 14.7630 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4600 16.0270 5.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8810 14.6930 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2780 14.9650 -1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1260 17.1770 4.8370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6080 15.6900 6.6160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8140 14.4400 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8920 17.9700 5.6230 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3910 16.4900 7.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7350 13.4260 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0070 17.6090 6.9140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5010 14.0070 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5970 13.6900 -2.4340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6180 12.5620 -3.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7630 12.5020 -4.6240 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5290 11.3880 -2.4070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0290 13.1790 -5.1300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5660 11.3130 -5.3730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6570 10.7450 -5.5480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7320 9.7530 -6.5390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8040 11.0650 -4.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3510 9.4180 -7.2570 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9200 9.0910 -6.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0030 10.4010 -5.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0620 9.4140 -6.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 6 8 1 0\n 7 9 2 0\n 5 10 1 0\n 9 11 1 0\n 8 12 2 0\n 9 12 1 0\n 10 13 2 0\n 10 14 1 0\n 11 15 1 0\n 13 16 1 0\n 14 17 2 0\n 15 18 1 0\n 16 19 2 0\n 17 19 1 0\n 18 20 1 0\n 20 21 1 0\n 21 22 2 3\n 22 23 1 0\n 22 24 1 0\n 23 25 1 1\n 23 26 1 0\n 26 27 1 0\n 27 28 2 0\n 27 29 1 0\n 28 30 1 0\n 28 31 1 0\n 29 32 2 0\n 31 33 2 0\n 32 33 1 0\nM END\n","name":"x0128_0_A_α-x0465_0_A_α","smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCCCc1cccc(NC(=O)Nc2cccnc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5345,"computed_set":"netFPt9","computed_inspirations":[27355,27378],"numerical_scores":{"∆G_unbound":0.948834,"runtime":46.353317,"comRMSD":0.366938,"∆∆G":-11.089085,"N_constrained_atoms":29,"LE":-0.336033,"%Rank":9.332761,"∆G_bound":-10.140251,"N_hits":2,"N_unconstrained_atoms":4,"_id":4248},"text_scores":{"smiles":"C[C@@H](Oc1ccccc1F)C(O)=NCCCCc1cccc(NC(=O)Nc2cccnc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4249,"sdf_info":"6MEA_0_B_α-5cms_F_6_F_β\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.7040 21.8450 -7.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6960 20.3530 -7.6940 P 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1770 19.6700 -6.3390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1440 21.9630 -8.2610 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7670 20.6300 -7.7130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0670 19.2050 -8.7550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0090 21.1400 -7.4470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6810 23.4120 -8.0870 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.5450 23.8580 -9.1380 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6330 18.1660 -6.1750 P 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0610 21.9610 -6.9200 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4210 23.3260 -6.7560 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.5630 21.4990 -5.6810 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4670 24.2970 -6.6000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2840 17.3350 -6.2720 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7340 17.6470 -7.0170 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9110 18.0000 -4.6290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 4 8 1 0\n 8 9 1 6\n 3 10 1 0\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 11 13 1 1\n 12 14 1 6\n 10 15 1 0\n 10 16 2 0\n 10 17 1 0\nM END\n","name":"6MEA_0_B_α-5cms_F_6_F_β","smiles":"O=P(O)(O)O[P@@](=O)(O)C[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5922,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.703844,"runtime":30.928947,"comRMSD":0.766376,"∆∆G":-14.316819,"N_constrained_atoms":17,"LE":-0.842166,"%Rank":9.354216,"∆G_bound":-12.612975,"N_hits":2,"N_unconstrained_atoms":0,"_id":4249},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4250,"sdf_info":"5cb5_L_0_L_β-5CMS_0_R_γ\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.4340 20.4990 -8.4130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1210 19.8870 -7.7460 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6090 19.3720 -6.3360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0260 20.8430 -7.6950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1090 18.6110 -8.6900 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3300 18.0000 -6.0660 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1730 16.8800 -5.8960 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4930 17.6980 -6.9410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7730 18.2170 -4.5550 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3790 15.8120 -4.9600 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2470 16.0320 -3.6870 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0970 14.3840 -5.3190 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5170 14.1890 -5.4150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1870 14.7570 -3.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3230 13.7260 -4.0260 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2450 12.4330 -3.8700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 1\n 10 7 1 6\n 10 11 1 0\n 10 12 1 0\n 12 13 1 1\n 11 14 1 0\n 12 15 1 0\n 14 15 1 0\n 15 16 1 1\nM END\n","name":"5cb5_L_0_L_β-5CMS_0_R_γ","smiles":"O=P(O)(O)O[P@](=O)(O)O[C@@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5898,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.157846,"runtime":25.817569,"comRMSD":0.617571,"∆∆G":-9.428705,"N_constrained_atoms":16,"LE":-0.589294,"%Rank":9.37567,"∆G_bound":-8.27086,"N_hits":2,"N_unconstrained_atoms":0,"_id":4250},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4251,"sdf_info":"x0104_0_A_α-x0837_0_A_α\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -8.0150 14.7630 3.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1050 15.4050 4.5840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2020 15.2990 5.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5480 14.9030 2.2320 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2020 13.9150 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5430 14.4260 0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2170 15.3530 6.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7980 15.0670 4.7780 S 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5310 15.2040 7.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.4840 15.0410 6.3350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3210 14.8290 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6000 14.8290 1.2510 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5290 15.3050 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2610 15.1270 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1770 14.5970 -1.0140 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9680 14.7990 -2.8000 I 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4830 15.0320 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 2 3\n 4 5 1 0\n 5 6 1 0\n 3 7 2 0\n 3 8 1 0\n 7 9 1 0\n 8 10 1 0\n 9 10 2 0\n 6 11 2 3\n 11 12 1 0\n 11 13 1 0\n 12 14 1 0\n 13 15 1 0\n 15 16 1 6\n 14 17 2 0\n 15 17 1 0\nM END\n","name":"x0104_0_A_α-x0837_0_A_α","smiles":"I[C@H]1C=CNC(=NCN=CNc2cccs2)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5704,"computed_set":"netFPt9","computed_inspirations":[27354,27419],"numerical_scores":{"∆G_unbound":0.937724,"runtime":29.670537,"comRMSD":0.318436,"∆∆G":-5.117095,"N_constrained_atoms":16,"LE":-0.301006,"%Rank":9.397125,"∆G_bound":-4.179371,"N_hits":2,"N_unconstrained_atoms":1,"_id":4251},"text_scores":{"smiles":"IC1C=CNC(=NCN=CNc2cccs2)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4252,"sdf_info":"6woj_D_0_D_γ-x0465_0_A_α\n RDKit 3D\n\n 19 20 0 0 0 0 0 0 0 0999 V2000\n -0.2800 12.3690 -4.1420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1360 11.6730 -5.3330 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8990 10.8320 -5.6430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5500 11.9610 -3.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3480 13.8120 -4.3720 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2540 12.6680 -2.3840 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4840 10.6210 -2.8980 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5700 14.6580 -3.1170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8510 14.4290 -5.0800 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9730 13.5510 -5.0980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4820 15.6280 -3.0270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1970 15.6860 -4.2750 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7350 9.8390 -6.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1220 10.9550 -4.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8060 16.9840 -4.9830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4200 9.6840 -7.2800 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7860 8.9840 -6.9290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1720 10.0990 -5.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0060 9.1130 -6.2660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 5 1 1 1\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 5 9 1 0\n 9 10 1 1\n 8 11 1 0\n 9 12 1 0\n 11 12 1 0\n 3 13 2 0\n 3 14 1 0\n 12 15 1 6\n 13 16 1 0\n 13 17 1 0\n 14 18 2 0\n 17 19 2 0\n 18 19 1 0\nM END\n","name":"6woj_D_0_D_γ-x0465_0_A_α","smiles":"C[C@H]1OC[C@H](N(Oc2ccccc2F)C(=O)O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5815,"computed_set":"netFPt9","computed_inspirations":[27378],"numerical_scores":{"∆G_unbound":2.109245,"runtime":25.655864,"comRMSD":0.46276,"∆∆G":-2.82618,"N_constrained_atoms":19,"LE":-0.148746,"%Rank":9.41858,"∆G_bound":-0.716935,"N_hits":2,"N_unconstrained_atoms":0,"_id":4252},"text_scores":{"smiles":"CC1OCC(N(Oc2ccccc2F)C(=O)O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4253,"sdf_info":"5cb5_F_1_F_β-x0722_0_A_α\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -1.6490 20.4130 -8.2870 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2960 19.6640 -7.9320 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4260 19.1490 -6.4530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1470 18.6430 -8.8990 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7100 20.8930 -7.7970 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6370 18.2550 -5.9730 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9800 16.9970 -5.2390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6430 17.8930 -7.0040 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2080 19.1800 -4.8250 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7420 17.0640 -3.8600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0970 15.9080 -3.3370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2470 15.5470 -1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5110 14.6900 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2150 14.8130 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5480 15.1070 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6180 14.6360 0.8290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2460 14.3170 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6770 15.3970 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4680 14.7860 1.8490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6300 15.0660 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8260 15.2890 2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9840 14.7020 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1020 15.1930 -0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8570 13.4300 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 0\n 7 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 15 18 1 0\n 16 19 1 0\n 15 20 1 0\n 19 20 2 0\n 20 21 1 0\n 18 22 1 0\n 22 23 2 0\n 22 24 1 0\nM END\n","name":"5cb5_F_1_F_β-x0722_0_A_α","smiles":"Cc1nn(C)c(CCCCOP(=O)(O)OP(=O)(O)O)c1CC(N)=O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5414,"computed_set":"netFPt9","computed_inspirations":[27403],"numerical_scores":{"∆G_unbound":0.935864,"runtime":36.798539,"comRMSD":0.392898,"∆∆G":-15.550487,"N_constrained_atoms":21,"LE":-0.647937,"%Rank":9.440034,"∆G_bound":-14.614624,"N_hits":2,"N_unconstrained_atoms":3,"_id":4253},"text_scores":{"smiles":"Cc1nn(C)c(CCCCOP(=O)(O)OP(=O)(O)O)c1CC(N)=O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4254,"sdf_info":"5cms_O_14_O_γ-6MEA_0_A_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.3410 12.6670 -4.1590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1890 13.4280 -3.9990 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2790 14.4260 -2.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0930 14.2950 -5.2000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4600 14.1600 -5.4140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2280 15.6140 -3.3880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3220 15.6180 -4.6500 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0270 16.9310 -5.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4420 17.9670 -5.5940 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8410 19.2720 -6.1290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4420 17.9470 -6.9700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9380 18.8670 -4.3840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1590 19.6290 -7.5200 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4360 20.2810 -8.0740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6100 21.1070 -7.7240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0500 18.5070 -8.7090 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\nM CHG 2 11 -1 15 -1\nM END\n","name":"5cms_O_14_O_γ-6MEA_0_A_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5903,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.683631,"runtime":33.302701,"comRMSD":0.586296,"∆∆G":-8.375708,"N_constrained_atoms":16,"LE":-0.523482,"%Rank":9.461489,"∆G_bound":-7.692076,"N_hits":2,"N_unconstrained_atoms":0,"_id":4254},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4255,"sdf_info":"6WOJ_0_B_δ-EU0123_0_A_α\n RDKit 3D\n\n 18 20 0 0 0 0 0 0 0 0999 V2000\n -4.1370 15.2080 1.1930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8630 14.5690 0.8680 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.5470 14.9220 -0.6080 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.1940 15.1550 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6970 14.8370 1.7070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0840 15.6040 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4530 14.6300 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7970 14.1050 2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2850 14.1800 -0.9580 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.3960 14.4790 -1.7170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4340 14.2820 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1710 15.5080 -1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4700 14.5880 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6510 15.0980 3.0100 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1340 14.5470 -2.3460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4970 14.7680 -2.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1840 14.5740 -0.1380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3610 15.0110 -1.5410 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 7 8 1 0\n 3 9 1 0\n 3 10 1 6\n 5 11 1 0\n 6 12 1 0\n 7 13 2 0\n 8 14 1 0\n 9 15 1 6\n 10 16 1 0\n 15 16 1 0\n 9 17 1 0\n 11 17 1 0\n 12 18 2 0\n 13 18 1 0\nM END\n","name":"6WOJ_0_B_δ-EU0123_0_A_α","smiles":"OCc1cnccc1N[C@@H]1NCN[C@@H]2NCN[C@H]21","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5923,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.699436,"runtime":26.585867,"comRMSD":0.439547,"∆∆G":-2.512457,"N_constrained_atoms":18,"LE":-0.139581,"%Rank":9.482944,"∆G_bound":-1.813021,"N_hits":2,"N_unconstrained_atoms":0,"_id":4255},"text_scores":{"smiles":"OCc1cnccc1NC1NCNC2NCNC21","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4256,"sdf_info":"x1012_0_A_α-x0950_0_A_α\n RDKit 3D\n\n 15 15 0 0 0 0 0 0 0 0999 V2000\n -0.4390 18.1940 -4.7440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3160 17.1660 -4.8300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5040 17.4030 -4.7200 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7820 15.9080 -5.0080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5990 14.6960 -4.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6100 15.7200 -4.6540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5610 14.0510 -3.5030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7190 15.2240 -3.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1670 13.9950 -2.8380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6610 12.7050 -3.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0650 11.4770 -3.0060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5480 12.6440 -1.9340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4800 12.7930 -4.3540 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.9780 12.8340 -4.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0810 11.8160 -5.3150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 1 0\n 5 7 1 0\n 6 8 1 0\n 7 9 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 12 1 0\n 10 13 1 0\n 13 14 1 1\n 13 15 1 0\nM END\n","name":"x1012_0_A_α-x0950_0_A_α","smiles":"C[C@@H](O)C(O)(O)C1CCN(C(N)=O)CC1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5816,"computed_set":"netFPt9","computed_inspirations":[27453,30187],"numerical_scores":{"∆G_unbound":0.703607,"runtime":28.37141,"comRMSD":0.52514,"∆∆G":-6.686474,"N_constrained_atoms":15,"LE":-0.445765,"%Rank":9.504398,"∆G_bound":-5.982867,"N_hits":2,"N_unconstrained_atoms":0,"_id":4256},"text_scores":{"smiles":"C[C@@H](O)C(O)(O)C1CCN(C(N)=O)CC1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4257,"sdf_info":"x0950_0_A_α-x0689_0_A_α\n RDKit 3D\n\n 15 15 0 0 0 0 0 0 0 0999 V2000\n 2.8550 12.9480 -3.8010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3390 12.8650 -3.8930 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9860 12.4380 -5.2110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7660 11.9500 -2.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2660 10.8590 -3.0300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8720 12.4510 -1.5050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8780 13.8680 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3040 14.2070 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4920 14.5430 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3380 14.2120 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5980 14.8540 -0.3050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4230 14.5210 1.7140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5230 14.8340 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6950 15.1740 1.6750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8090 15.2980 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 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 2 0\n 8 10 1 0\n 9 11 1 0\n 10 12 2 0\n 11 13 2 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\nM END\n","name":"x0950_0_A_α-x0689_0_A_α","smiles":"CNc1ncc(COC(=O)[C@@H](C)O)cn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5665,"computed_set":"netFPt9","computed_inspirations":[27401,30187],"numerical_scores":{"∆G_unbound":0.512901,"runtime":34.030354,"comRMSD":0.389927,"∆∆G":-8.741614,"N_constrained_atoms":14,"LE":-0.582774,"%Rank":9.525853,"∆G_bound":-8.228713,"N_hits":2,"N_unconstrained_atoms":1,"_id":4257},"text_scores":{"smiles":"CNc1ncc(COC(=O)[C@@H](C)O)cn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4258,"sdf_info":"x0967_0_A_α-x0471_0_A_α\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -9.3510 14.0410 2.5410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1790 14.9820 3.5420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3330 16.1890 3.3530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1310 14.3640 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7940 14.4350 4.9180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6580 14.5480 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9570 13.6780 5.5590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2780 15.5450 5.8300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1550 14.6010 -0.3740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8740 14.6580 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8290 14.7640 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5260 14.8280 1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9860 14.8790 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3120 14.8150 -1.7590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9770 14.9720 -1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6150 15.0410 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0940 15.0850 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 9 2 0\n 6 10 1 0\n 9 11 1 0\n 10 12 2 0\n 11 13 2 0\n 12 13 1 0\n 11 14 1 0\n 14 15 2 0\n 13 16 1 0\n 15 17 1 0\n 16 17 2 0\nM END\n","name":"x0967_0_A_α-x0471_0_A_α","smiles":"CC(C)C(=O)NCc1ccc2cccnc2n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5817,"computed_set":"netFPt9","computed_inspirations":[27380,27451],"numerical_scores":{"∆G_unbound":0.37213,"runtime":31.659121,"comRMSD":0.466174,"∆∆G":-3.993623,"N_constrained_atoms":17,"LE":-0.234919,"%Rank":9.547307,"∆G_bound":-3.621493,"N_hits":2,"N_unconstrained_atoms":0,"_id":4258},"text_scores":{"smiles":"CC(C)C(=O)NCc1ccc2cccnc2n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4259,"sdf_info":"x0662_0_A_β-x0128_0_A_α\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 1.5620 10.3960 -10.3670 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7180 10.1060 -9.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1650 9.0340 -9.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7430 10.8880 -8.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0940 10.6390 -7.0240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0080 8.7540 -8.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0020 11.5670 -5.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9740 9.5500 -7.1210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0960 11.7300 -5.1190 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1440 12.0420 -5.6810 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0840 12.6300 -3.9540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3340 13.5380 -3.9910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6550 14.2620 -2.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9540 15.0940 -2.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7050 14.9780 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0900 14.7580 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9980 15.0860 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7360 14.6360 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6380 14.9660 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0110 14.7340 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7140 14.5890 2.4410 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8520 15.2100 2.9170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7990 15.6220 2.2600 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7370 15.2900 4.2970 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5070 16.0840 5.1860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1980 17.2420 4.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5890 15.6880 6.5250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9340 17.9910 5.6940 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3400 16.4440 7.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9880 17.5780 6.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 8 2 0\n 7 9 2 3\n 7 10 1 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 2 0\n 15 17 1 0\n 16 18 1 0\n 17 19 2 0\n 18 20 2 0\n 19 20 1 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 25 27 1 0\n 26 28 1 0\n 27 29 2 0\n 28 30 2 0\n 29 30 1 0\nM CHG 1 10 -1\nM END\n","name":"x0662_0_A_β-x0128_0_A_α","smiles":"Nc1cccc(C([O-])=NCCCCc2ccc(NC(=O)Nc3cccnc3)cc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5391,"computed_set":"netFPt9","computed_inspirations":[27355,27396],"numerical_scores":{"∆G_unbound":0.672985,"runtime":48.231631,"comRMSD":0.279574,"∆∆G":-9.381639,"N_constrained_atoms":26,"LE":-0.312721,"%Rank":9.568762,"∆G_bound":-8.708654,"N_hits":2,"N_unconstrained_atoms":4,"_id":4259},"text_scores":{"smiles":"Nc1cccc(C([O-])=NCCCCc2ccc(NC(=O)Nc3cccnc3)cc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4260,"sdf_info":"5CMS_0_G_β-3Q6Z_0_A_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.9530 13.0050 -4.0070 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6710 13.5280 -3.8680 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5460 14.5020 -2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2680 14.3540 -5.0590 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0780 14.0710 -5.2890 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0730 15.6350 -3.2540 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5130 15.7050 -4.5000 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0990 16.9360 -5.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4580 17.9770 -5.7080 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6910 19.2340 -6.1340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0060 19.0460 -4.5300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3640 17.9010 -7.0340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0640 19.5960 -7.5510 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3910 20.1120 -8.1210 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0210 18.4900 -8.7920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6960 21.0520 -7.7250 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\nM CHG 2 11 -1 15 -1\nM END\n","name":"5CMS_0_G_β-3Q6Z_0_A_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5903,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.68341,"runtime":25.968127,"comRMSD":0.587328,"∆∆G":-8.337617,"N_constrained_atoms":16,"LE":-0.521101,"%Rank":9.590217,"∆G_bound":-7.654206,"N_hits":2,"N_unconstrained_atoms":0,"_id":4260},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4261,"sdf_info":"x0729_1_B_α-x0423_0_B_α\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 19.6740 24.9930 5.8870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.4320 26.2310 6.3350 C 0 0 2 0 0 0 0 0 0 0 0 0\n 20.2920 26.6430 7.7510 N 0 0 0 0 0 0 0 0 0 0 0 0\n 20.3830 27.4660 5.4200 C 0 0 2 0 0 0 0 0 0 0 0 0\n 20.1540 27.1460 3.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.8650 27.2790 8.5280 S 0 0 2 0 0 0 0 0 0 0 0 0\n 21.6050 27.2510 8.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.7390 28.1620 5.6030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.4040 28.2710 9.4360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 19.9800 26.9490 2.8740 N 0 0 0 0 0 0 0 0 0 0 0 0\n 18.0490 26.0640 9.0060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 17.8480 28.1510 7.3550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.0470 28.3880 7.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.0770 25.7380 10.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5790 24.3080 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.4150 23.9680 12.1950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.0400 24.3980 12.7480 C 0 0 1 0 0 0 0 0 0 0 0 0\n 14.9290 23.4100 12.3240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8530 24.6920 14.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4020 25.1600 14.4880 C 0 0 2 0 0 0 0 0 0 0 0 0\n 14.2250 22.9280 13.5250 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2670 25.8720 15.7670 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4550 23.9650 14.2250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5440 21.7090 13.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2340 26.8950 15.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4660 21.4130 14.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9260 20.8220 12.4130 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2680 19.6300 12.2580 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8000 20.2110 14.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2280 19.3490 13.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 6\n 3 6 1 0\n 3 7 1 0\n 4 8 1 0\n 6 9 2 0\n 5 10 3 0\n 6 11 2 0\n 6 12 1 6\n 7 13 1 0\n 8 13 1 0\n 11 14 1 0\n 14 15 1 0\n 15 16 1 0\n 17 16 1 1\n 17 18 1 0\n 17 19 1 0\n 19 20 1 0\n 18 21 1 0\n 20 22 1 1\n 20 23 1 0\n 21 23 1 0\n 21 24 1 0\n 22 25 1 0\n 24 26 2 0\n 24 27 1 0\n 27 28 2 0\n 26 29 1 0\n 28 30 1 0\n 29 30 2 0\nM END\n","name":"x0729_1_B_α-x0423_0_B_α","smiles":"CN[C@H]1C[C@@H](CCCN=[S@@](C)(=O)N2CCC[C@@H](C#N)[C@@H]2C)CN(c2cccnn2)C1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5818,"computed_set":"netFPt9","computed_inspirations":[27375,27407],"numerical_scores":{"∆G_unbound":0.394181,"runtime":35.031052,"comRMSD":0.376173,"∆∆G":-7.894631,"N_constrained_atoms":27,"LE":-0.263154,"%Rank":9.611671,"∆G_bound":-7.500451,"N_hits":2,"N_unconstrained_atoms":3,"_id":4261},"text_scores":{"smiles":"CNC1CC(CCCN=S(C)(=O)N2CCCC(C#N)C2C)CN(c2cccnn2)C1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4262,"sdf_info":"5CMS_0_K_δ-5cb5_J_2_J_β\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -4.4300 15.3650 1.5680 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1210 15.4440 0.9210 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0480 14.8680 -0.4870 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1060 14.8200 1.7220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6480 15.1900 -0.9810 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9210 15.3830 -1.5440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7630 14.8370 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7500 14.8750 -2.3960 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1520 15.1000 -2.7660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7480 14.3510 -0.2370 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7630 15.4760 -3.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0060 16.8840 -3.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0270 16.9060 -5.3010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6020 18.2100 -6.0430 P 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3380 19.0440 -6.4750 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6090 17.8890 -7.0650 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2150 19.1100 -4.8900 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1570 19.7960 -7.8400 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5970 20.3370 -8.2720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8300 20.9050 -7.8750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0510 18.6370 -8.9030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 3 5 1 0\n 3 6 1 6\n 4 7 1 0\n 5 8 1 0\n 6 9 1 0\n 8 9 1 0\n 5 10 1 1\n 7 10 1 0\n 8 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 16 2 0\n 14 17 1 1\n 15 18 1 0\n 18 19 1 0\n 18 20 2 0\n 18 21 1 0\nM END\n","name":"5CMS_0_K_δ-5cb5_J_2_J_β","smiles":"N[C@H]1NCN[C@@H]2[C@@H]1NCN2CCO[P@@](=O)(O)OP(=O)(O)O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5924,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":5.739235,"runtime":24.894684,"comRMSD":0.49843,"∆∆G":-15.504894,"N_constrained_atoms":19,"LE":-0.738328,"%Rank":9.633126,"∆G_bound":-9.765659,"N_hits":2,"N_unconstrained_atoms":2,"_id":4262},"text_scores":{"smiles":"NC1NCNC2C1NCN2CCOP(=O)(O)OP(=O)(O)O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4263,"sdf_info":"x0436_0_B_α-x0228_0_B_β\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -10.4210 28.2530 -16.0910 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.2070 29.5910 -15.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4290 30.0870 -14.4490 C 0 0 1 0 0 0 0 0 0 0 0 0\n -9.8610 30.2960 -16.8310 O 0 0 0 0 0 0 0 0 0 0 0 0\n -11.8820 30.5140 -14.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1720 29.0970 -13.4690 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9100 29.0910 -12.9970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4820 29.7150 -11.8540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0050 28.3860 -13.7760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1500 29.6510 -11.4970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6560 28.3080 -13.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7510 27.5060 -14.3150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2340 28.9660 -12.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6020 28.9690 -11.7940 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9060 26.0910 -13.9240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8970 25.5730 -13.0710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1630 24.7460 -11.9620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5650 25.9160 -13.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4110 26.7190 -14.4730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1130 24.2670 -11.1610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5300 25.4490 -12.5680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1200 26.7970 -15.0650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3720 23.3820 -9.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8110 24.6310 -11.4850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 3 5 1 6\n 3 6 1 0\n 6 7 1 0\n 7 8 2 0\n 7 9 1 0\n 8 10 1 0\n 9 11 2 0\n 11 12 1 0\n 10 13 2 0\n 11 13 1 0\n 13 14 1 0\n 12 15 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 1 0\n 17 20 1 0\n 18 21 2 0\n 19 22 1 0\n 20 23 1 0\n 20 24 2 0\n 21 24 1 0\nM END\n","name":"x0436_0_B_α-x0228_0_B_β","smiles":"COc1ccc(C)cc1NCc1cc(O[C@H](C)C(N)=O)ccc1Cl","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5819,"computed_set":"netFPt9","computed_inspirations":[27363,27376],"numerical_scores":{"∆G_unbound":0.357184,"runtime":41.275246,"comRMSD":0.428478,"∆∆G":-3.502139,"N_constrained_atoms":23,"LE":-0.145922,"%Rank":9.654581,"∆G_bound":-3.144955,"N_hits":2,"N_unconstrained_atoms":1,"_id":4263},"text_scores":{"smiles":"COc1ccc(C)cc1NCc1cc(O[C@H](C)C(N)=O)ccc1Cl","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4264,"sdf_info":"x1015_0_A_α-x0591_0_A_α\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n -1.7170 14.5520 -4.6330 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7100 15.9000 -4.5340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6720 15.4200 -5.3060 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8950 13.6830 -5.7960 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4940 13.7100 -3.9430 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9560 14.5590 -3.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4080 12.2670 -3.9680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0110 14.0550 -2.5620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7360 14.1940 -2.0210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1890 14.9830 -3.6750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1000 15.2100 -2.0340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0900 11.7720 -2.6920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4400 12.8860 -1.8700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6810 11.3970 -5.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7680 14.2520 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2170 15.0390 -2.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2110 10.5550 -2.3430 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0580 11.5640 -6.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5590 10.3510 -4.9480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0380 14.6790 -1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0950 14.7280 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3300 10.7270 -7.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8400 9.5120 -5.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7770 14.5830 0.9510 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3110 14.8830 -0.7110 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2250 9.6890 -7.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5890 8.6130 -8.5440 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8080 14.4930 1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 2 0\n 1 4 1 0\n 5 1 1 1\n 1 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 9 2 0\n 6 10 1 0\n 8 11 2 0\n 7 12 1 0\n 8 13 1 0\n 12 13 1 0\n 7 14 1 0\n 9 15 1 0\n 10 16 2 0\n 12 17 2 0\n 14 18 2 0\n 14 19 1 0\n 15 20 2 0\n 16 20 1 0\n 20 21 1 0\n 18 22 1 0\n 19 23 2 0\n 21 24 1 0\n 21 25 2 0\n 22 26 2 0\n 23 26 1 0\n 26 27 1 0\n 24 28 1 0\nM END\n","name":"x1015_0_A_α-x0591_0_A_α","smiles":"CNC(=O)c1ccc(S(N)(=O)(O)[C@H]2C(=O)NC(=O)N2c2ccc(Cl)cc2)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5820,"computed_set":"netFPt9","computed_inspirations":[27388,27454],"numerical_scores":{"∆G_unbound":3.194181,"runtime":34.208435,"comRMSD":0.661248,"∆∆G":-6.957536,"N_constrained_atoms":28,"LE":-0.248483,"%Rank":9.676035,"∆G_bound":-3.763355,"N_hits":2,"N_unconstrained_atoms":0,"_id":4264},"text_scores":{"smiles":"CNC(=O)c1ccc(S(N)(=O)(O)C2C(=O)NC(=O)N2c2ccc(Cl)cc2)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4265,"sdf_info":"x0950_0_A_α-x0849_0_A_α\n RDKit 3D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n 2.9880 12.5440 -4.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4930 12.8030 -3.9170 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9130 12.4840 -5.1890 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8350 11.9570 -2.8070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2460 10.9170 -3.0650 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9670 12.4390 -1.5230 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0370 13.8500 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1520 14.2020 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2140 14.2280 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3120 14.5230 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4600 14.8470 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2970 14.5440 1.7270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3990 14.8450 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6760 15.1750 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8470 15.1920 -2.7960 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4410 15.1410 1.8180 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7760 15.4870 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5950 15.4510 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 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 2 0\n 8 10 1 0\n 10 11 2 0\n 9 12 1 0\n 11 13 1 0\n 12 13 2 0\n 11 14 1 0\n 14 15 1 0\n 13 16 1 0\n 14 17 2 0\n 16 18 2 0\n 17 18 1 0\nM END\n","name":"x0950_0_A_α-x0849_0_A_α","smiles":"C[C@@H](O)C(=O)OCc1cnc2nccc(Br)c2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5734,"computed_set":"netFPt9","computed_inspirations":[27421,30187],"numerical_scores":{"∆G_unbound":0.504017,"runtime":32.676804,"comRMSD":0.415111,"∆∆G":-7.582431,"N_constrained_atoms":17,"LE":-0.421246,"%Rank":9.69749,"∆G_bound":-7.078414,"N_hits":2,"N_unconstrained_atoms":1,"_id":4265},"text_scores":{"smiles":"C[C@@H](O)C(=O)OCc1cnc2nccc(Br)c2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4266,"sdf_info":"x0844_0_A_α-2FAV_0_B_γ\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -7.3720 14.8790 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1410 14.8120 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4830 14.8360 1.0060 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2910 14.7010 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1510 15.0900 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8720 15.2710 -1.3150 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9540 14.5200 -2.1490 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3630 15.2970 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9890 15.3150 -2.8650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6330 14.5900 -3.0910 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4250 15.5650 -2.9040 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4530 13.9870 -4.4960 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5420 12.5650 -4.5160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1980 15.6850 -4.1160 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9550 14.4130 -4.9120 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8150 16.9750 -4.8380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9090 13.3770 -4.6960 O 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 6 7 1 6\n 5 8 2 0\n 6 8 1 0\n 7 9 1 0\n 10 9 1 6\n 10 11 1 0\n 10 12 1 0\n 12 13 1 1\n 11 14 1 0\n 12 15 1 0\n 14 15 1 0\n 14 16 1 6\n 15 17 1 1\nM END\n","name":"x0844_0_A_α-2FAV_0_B_γ","smiles":"C[C@H]1O[C@@H](CO[C@@H]2C=CNC(=O)C2)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5718,"computed_set":"netFPt9","computed_inspirations":[27420],"numerical_scores":{"∆G_unbound":0.290848,"runtime":24.017393,"comRMSD":0.363258,"∆∆G":-6.472015,"N_constrained_atoms":16,"LE":-0.380707,"%Rank":9.718944,"∆G_bound":-6.181168,"N_hits":2,"N_unconstrained_atoms":1,"_id":4266},"text_scores":{"smiles":"CC1OC(COC2C=CNC(=O)C2)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4267,"sdf_info":"x0855_0_A_α-x0421_0_A_α\n RDKit 3D\n\n 23 25 0 0 0 0 0 0 0 0999 V2000\n 1.7290 12.8230 -2.3530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5370 12.2580 -2.8800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3960 12.5620 -4.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7340 10.8570 -2.7710 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6610 12.5650 -1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 13.9960 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5480 11.6860 -5.0460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8170 14.6020 -2.3290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3280 10.7820 -6.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8370 11.7200 -4.6400 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9880 15.0020 -1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5430 10.2000 -6.2820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4380 10.8050 -5.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9740 8.8640 -7.5070 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9420 15.5480 -2.7640 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4970 14.9320 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8190 15.0000 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8600 14.7830 -0.3460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7820 14.8910 1.5890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9830 14.7610 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3280 14.6080 1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6220 14.6350 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1220 13.3470 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 5 6 1 0\n 3 7 1 0\n 6 8 1 0\n 7 9 1 0\n 7 10 1 0\n 8 11 2 3\n 9 12 2 0\n 10 13 2 0\n 12 13 1 0\n 12 14 1 0\n 11 15 1 0\n 11 16 1 0\n 16 17 2 0\n 16 18 1 0\n 17 19 1 0\n 18 20 2 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 21 23 1 0\n 22 23 1 0\nM END\n","name":"x0855_0_A_α-x0421_0_A_α","smiles":"NC(=NCCC(O)(O)Cn1cc(Br)cn1)c1c[nH]c(C2CC2)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5581,"computed_set":"netFPt9","computed_inspirations":[27374,27423],"numerical_scores":{"∆G_unbound":1.078464,"runtime":40.650078,"comRMSD":0.316578,"∆∆G":-5.606486,"N_constrained_atoms":21,"LE":-0.24376,"%Rank":9.740399,"∆G_bound":-4.528022,"N_hits":2,"N_unconstrained_atoms":2,"_id":4267},"text_scores":{"smiles":"NC(=NCCC(O)(O)Cn1cc(Br)cn1)c1c[nH]c(C2CC2)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4268,"sdf_info":"5cb5_H_0_H_β-5cb5_B_0_B_α\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.7050 21.4810 -8.6940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7850 20.3840 -7.9020 P 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5190 19.9390 -6.5690 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1280 21.7640 -8.6270 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6260 20.8330 -7.6520 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7450 19.0130 -8.7330 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7700 21.0960 -7.5490 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5310 23.2700 -8.4510 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6420 18.3950 -6.2050 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2950 23.8210 -9.5500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9260 21.8680 -7.2450 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3710 23.2680 -7.1650 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1860 17.7770 -6.3300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6850 17.6240 -6.8940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7940 18.4000 -4.6240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4470 21.5050 -5.9720 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4840 24.1800 -7.1550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 4 8 1 0\n 3 9 1 0\n 8 10 1 6\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 9 13 1 0\n 9 14 2 0\n 9 15 1 0\n 11 16 1 1\n 12 17 1 6\nM END\n","name":"5cb5_H_0_H_β-5cb5_B_0_B_α","smiles":"O=P(O)(O)O[P@@](=O)(O)O[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5905,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.974322,"runtime":44.718307,"comRMSD":0.718458,"∆∆G":-12.391082,"N_constrained_atoms":17,"LE":-0.728887,"%Rank":9.761854,"∆G_bound":-10.41676,"N_hits":2,"N_unconstrained_atoms":0,"_id":4268},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4269,"sdf_info":"6WOJ_0_A_α-5cms_F_6_F_β\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.4800 21.8490 -7.9350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6240 20.2960 -7.6780 P 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2680 19.6890 -6.3600 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9810 21.9750 -8.2100 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8500 20.4820 -7.6000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9840 19.1590 -8.7530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7620 21.1380 -7.3360 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4910 23.4150 -7.9910 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.4430 23.8260 -8.9770 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6460 18.1680 -6.1660 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3320 21.9240 -6.2770 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.1100 23.4140 -6.5860 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.7130 21.6300 -6.0760 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3730 24.1170 -6.5740 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2660 17.3940 -6.2860 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7320 17.6020 -6.9820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9030 18.0060 -4.6160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 4 8 1 0\n 8 9 1 6\n 3 10 1 0\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 11 13 1 6\n 12 14 1 6\n 10 15 1 0\n 10 16 2 0\n 10 17 1 0\nM END\n","name":"6WOJ_0_A_α-5cms_F_6_F_β","smiles":"O=P(O)(O)O[P@@](=O)(O)C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5891,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.703844,"runtime":47.644578,"comRMSD":0.783541,"∆∆G":-14.592774,"N_constrained_atoms":17,"LE":-0.858398,"%Rank":9.783308,"∆G_bound":-12.888929,"N_hits":2,"N_unconstrained_atoms":0,"_id":4269},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4270,"sdf_info":"x0421_0_A_α-x0950_1_A_α\n RDKit 3D\n\n 19 20 0 0 0 0 0 0 0 0999 V2000\n -3.5580 15.0990 -2.7570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7720 14.8230 -1.6710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5210 14.5580 -1.7530 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4970 14.8570 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6770 14.4780 -2.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9520 15.0520 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8770 14.6830 -0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7890 14.4980 -2.4620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9920 14.9910 1.7040 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1210 14.7670 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2760 13.1540 -2.2440 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5100 14.6290 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9060 12.2010 -3.1370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7500 14.6890 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3180 13.3840 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3740 12.5160 -4.5670 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2840 11.1840 -2.8510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1000 13.9410 -5.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7170 11.6530 -5.4980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 2 4 1 0\n 3 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 6 9 1 0\n 7 10 2 0\n 9 10 1 0\n 8 11 1 0\n 10 12 1 0\n 11 13 1 0\n 12 14 1 0\n 12 15 1 0\n 14 15 1 0\n 13 16 1 0\n 13 17 2 0\n 16 18 1 6\n 16 19 1 0\nM END\n","name":"x0421_0_A_α-x0950_1_A_α","smiles":"C[C@H](O)C(=O)OCCN=C(N)c1c[nH]c(C2CC2)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5503,"computed_set":"netFPt9","computed_inspirations":[27374,30187],"numerical_scores":{"∆G_unbound":1.192172,"runtime":32.710114,"comRMSD":0.246136,"∆∆G":-7.063031,"N_constrained_atoms":17,"LE":-0.371738,"%Rank":9.804763,"∆G_bound":-5.870859,"N_hits":2,"N_unconstrained_atoms":2,"_id":4270},"text_scores":{"smiles":"C[C@H](O)C(=O)OCCN=C(N)c1c[nH]c(C2CC2)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4271,"sdf_info":"x0253_0_A_α-x0591_0_A_α\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 0.4180 11.5050 -5.3800 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0780 11.5320 -6.5720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0980 12.1750 -6.7100 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4720 12.5370 -4.3590 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8550 12.0300 -2.9690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1980 13.8000 -4.7790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4740 10.6820 -7.6210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4970 12.6690 -2.1510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3950 10.7900 -2.7060 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1430 14.8730 -4.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5090 9.7650 -7.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8590 10.7710 -8.9630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1860 14.1760 -4.9280 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1120 8.9390 -8.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2640 9.9520 -9.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1660 7.9610 -7.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4160 15.0450 -5.0550 S 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7190 9.0390 -9.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5970 16.4950 -4.9480 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2190 15.2400 -6.2360 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4820 14.8910 -3.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9840 14.7870 -2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8430 14.8900 -3.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8880 14.6980 -1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7350 14.8080 -2.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2700 14.7160 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2450 14.6390 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8580 14.5280 0.9050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4450 14.6820 -0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7470 14.5230 2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 4 5 1 0\n 4 6 1 6\n 2 7 1 0\n 5 8 2 0\n 5 9 1 0\n 6 10 1 0\n 7 11 2 0\n 7 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 2 0\n 14 16 1 0\n 13 17 2 0\n 14 18 2 0\n 15 18 1 0\n 17 19 1 1\n 17 20 2 0\n 17 21 1 0\n 21 22 2 0\n 21 23 1 0\n 22 24 1 0\n 23 25 2 0\n 24 26 2 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 27 29 2 0\n 28 30 1 0\nM END\n","name":"x0253_0_A_α-x0591_0_A_α","smiles":"CNC(=O)c1ccc([S@](N)(=O)=NCC[C@@H](NC(=O)c2cccc(C)c2)C(=O)O)cc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5677,"computed_set":"netFPt9","computed_inspirations":[27364,27388],"numerical_scores":{"∆G_unbound":0.57886,"runtime":53.850821,"comRMSD":0.434213,"∆∆G":-4.342716,"N_constrained_atoms":28,"LE":-0.144757,"%Rank":9.826218,"∆G_bound":-3.763856,"N_hits":2,"N_unconstrained_atoms":2,"_id":4271},"text_scores":{"smiles":"CNC(=O)c1ccc(S(N)(=O)=NCCC(NC(=O)c2cccc(C)c2)C(=O)O)cc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4272,"sdf_info":"x0727_0_A_α-x0967_0_A_α\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n 0.1350 11.4460 -5.5310 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8930 12.3530 -4.6660 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4930 13.7940 -4.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6950 11.1160 -6.7400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6430 11.7280 -7.1690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6350 11.9940 -3.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1050 9.9370 -7.5010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2300 10.8960 -2.8070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9190 13.0530 -2.3850 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1820 10.3000 -8.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2400 8.7330 -6.6030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0800 13.2260 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1180 9.1180 -8.0420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7490 8.5800 -6.6710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5850 14.5950 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4070 14.7520 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9020 14.7770 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4800 14.8340 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7810 14.7320 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1640 14.7310 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8170 14.8360 -1.6330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6560 14.7810 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0690 14.6780 1.7760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9750 14.7700 -0.8310 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4310 14.6640 1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8300 14.7120 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 4 7 1 0\n 6 8 2 0\n 6 9 1 0\n 7 10 1 0\n 7 11 1 0\n 9 12 1 0\n 10 13 1 0\n 11 14 1 0\n 13 14 1 0\n 12 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 2 0\n 17 19 1 0\n 19 20 2 0\n 18 21 1 0\n 20 22 1 0\n 21 22 2 0\n 20 23 1 0\n 22 24 1 0\n 23 25 2 0\n 24 26 2 0\n 25 26 1 0\nM END\n","name":"x0727_0_A_α-x0967_0_A_α","smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCCCc1cnc2ncccc2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5465,"computed_set":"netFPt9","computed_inspirations":[27405,27451],"numerical_scores":{"∆G_unbound":0.536124,"runtime":72.642516,"comRMSD":0.280854,"∆∆G":-7.206725,"N_constrained_atoms":23,"LE":-0.277182,"%Rank":9.847672,"∆G_bound":-6.670601,"N_hits":2,"N_unconstrained_atoms":3,"_id":4272},"text_scores":{"smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCCCc1cnc2ncccc2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4273,"sdf_info":"x0864_0_A_α-x0438_0_A_α\n RDKit 3D\n\n 29 31 0 0 0 0 0 0 0 0999 V2000\n 1.4610 12.0320 -6.7030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4650 11.4450 -6.3010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1910 11.7390 -5.1050 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0860 10.3240 -7.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5630 12.4310 -4.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3990 11.1380 -4.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2220 9.7220 -6.7280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4750 11.7500 -2.6760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9600 8.2990 -7.6860 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9200 10.1650 -5.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5240 10.3970 -2.6980 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3540 12.1830 -1.4770 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2490 13.5700 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7370 13.6070 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4300 14.9370 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9430 14.9310 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5020 15.2970 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8120 14.5550 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1980 14.5410 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8830 15.2960 -1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2280 14.2030 1.6110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7020 14.9050 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0650 14.7710 -0.3500 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3410 14.3360 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7130 14.0510 1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3320 15.3140 2.5340 S 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1140 15.5000 3.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5490 14.7950 3.1400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4150 16.5410 1.7750 O 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 3 6 1 0\n 4 7 2 0\n 5 8 1 0\n 7 9 1 0\n 6 10 2 0\n 7 10 1 0\n 8 11 1 0\n 8 12 2 3\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\n 18 19 2 0\n 17 20 1 0\n 19 21 1 0\n 19 22 1 0\n 20 22 2 0\n 22 23 1 0\n 21 24 2 0\n 23 24 1 0\n 24 25 1 0\n 26 25 1 0\n 26 27 1 0\n 26 28 2 0\n 26 29 2 0\nM END\n","name":"x0864_0_A_α-x0438_0_A_α","smiles":"CS(=O)(=O)Cc1nc2cc(CCCN=C(O)Cn3ccc(Br)cc3=O)ccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5512,"computed_set":"netFPt9","computed_inspirations":[27377,27424],"numerical_scores":{"∆G_unbound":0.873184,"runtime":70.731163,"comRMSD":0.384407,"∆∆G":-9.209447,"N_constrained_atoms":26,"LE":-0.317567,"%Rank":9.869127,"∆G_bound":-8.336263,"N_hits":2,"N_unconstrained_atoms":3,"_id":4273},"text_scores":{"smiles":"CS(=O)(=O)Cc1nc2cc(CCCN=C(O)Cn3ccc(Br)cc3=O)ccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4274,"sdf_info":"5CB5_0_M_α-6MEA_0_A_β\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n -1.6620 21.6190 -8.0860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9040 20.0710 -7.7080 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9930 19.5300 -6.2060 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0750 21.8130 -8.6480 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4940 20.6520 -7.5570 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1390 19.0290 -8.8010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5880 23.2670 -8.5580 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9910 21.0940 -7.9040 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3010 23.6530 -9.7110 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3930 17.9890 -5.9420 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4740 23.2010 -7.3450 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.0440 21.8480 -7.4290 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.4240 24.1810 -7.2220 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3960 21.4080 -6.1500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4280 16.9280 -5.1880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7890 17.4250 -6.6520 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 18.4000 -4.7010 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2730 24.3000 -8.2830 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.0220 25.4810 -9.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5840 24.4550 -7.9700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 1 0\n 2 6 1 0\n 4 7 1 0\n 4 8 1 0\n 7 9 1 6\n 3 10 1 0\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 11 13 1 6\n 12 14 1 1\n 10 15 1 0\n 10 16 1 0\n 10 17 1 0\n 13 18 1 0\n 18 19 1 1\n 18 20 1 0\nM CHG 2 5 -1 16 -1\nM END\n","name":"5CB5_0_M_α-6MEA_0_A_β","smiles":"C[C@H](O)O[C@@H]1[C@H](O)[C@@H](C[PH]([O-])(O)O[PH]([O-])(O)O)O[C@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5925,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.914532,"runtime":32.617194,"comRMSD":0.676302,"∆∆G":-10.393566,"N_constrained_atoms":20,"LE":-0.519678,"%Rank":9.890581,"∆G_bound":-8.479035,"N_hits":2,"N_unconstrained_atoms":0,"_id":4274},"text_scores":{"smiles":"C[C@H](O)OC1C(O)OC(C[PH]([O-])(O)O[PH]([O-])(O)O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4275,"sdf_info":"5cb5_M_1_M_γ-x0438_0_A_α\n RDKit 3D\n\n 23 25 0 0 0 0 0 0 0 0999 V2000\n -0.9680 12.7290 -3.9940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5630 14.0550 -3.7100 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6780 15.0560 -3.3220 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0100 14.6780 -4.9720 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2420 14.1000 -5.3130 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7890 15.3640 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2720 16.3190 -3.9290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0310 16.1220 -4.5060 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2830 17.1560 -5.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0730 15.1410 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4170 15.0370 -1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8230 15.0310 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4260 14.8080 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8270 14.8150 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8050 14.6390 -0.5670 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1400 14.6970 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2670 14.4320 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2680 14.4710 1.5710 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6940 14.1890 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3140 15.2750 2.3830 S 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0770 15.3550 3.6690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4760 14.6270 2.9680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4930 16.5870 1.8010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 1\n 3 7 1 0\n 4 8 1 0\n 7 8 1 0\n 8 9 1 6\n 6 10 1 0\n 10 11 2 0\n 10 12 1 0\n 11 13 1 0\n 12 14 2 0\n 13 15 1 0\n 13 16 2 0\n 14 16 1 0\n 15 17 1 0\n 16 18 1 0\n 17 18 2 0\n 17 19 1 0\n 20 19 1 0\n 20 21 1 0\n 20 22 2 0\n 20 23 2 0\nM END\n","name":"5cb5_M_1_M_γ-x0438_0_A_α","smiles":"C[C@H]1O[C@H](Cc2ccc3nc(CS(C)(=O)=O)[nH]c3c2)[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5821,"computed_set":"netFPt9","computed_inspirations":[27377],"numerical_scores":{"∆G_unbound":0.617946,"runtime":28.23506,"comRMSD":0.507652,"∆∆G":-7.775916,"N_constrained_atoms":22,"LE":-0.338083,"%Rank":9.912036,"∆G_bound":-7.15797,"N_hits":2,"N_unconstrained_atoms":1,"_id":4275},"text_scores":{"smiles":"CC1OC(Cc2ccc3nc(CS(C)(=O)=O)[nH]c3c2)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4276,"sdf_info":"x0681_0_A_α-5cb5_C_0_C_γ\n RDKit 3D\n\n 20 22 0 0 0 0 0 0 0 0999 V2000\n -4.8890 15.4810 -2.7150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6880 15.0970 -2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6320 15.0690 -2.9910 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9470 14.7660 -0.7110 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.7800 13.5360 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0520 14.9780 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2170 14.7040 -2.8080 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.4960 13.4290 0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8950 14.7250 1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9720 12.5120 -1.4140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2600 15.7450 -3.1410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0070 13.6270 -3.9110 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3130 12.4810 -3.4110 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3860 14.4700 1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2190 12.2820 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8770 11.7200 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2900 15.7770 -4.5760 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1490 14.3100 -4.9730 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7230 16.7600 -5.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1900 13.8200 -4.8750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 4 2 1 6\n 4 5 1 0\n 4 6 1 0\n 7 3 1 6\n 5 8 1 0\n 6 9 1 0\n 5 10 2 0\n 7 11 1 0\n 7 12 1 0\n 12 13 1 1\n 8 14 1 0\n 9 14 1 0\n 8 15 1 0\n 10 16 1 0\n 15 16 2 0\n 11 17 1 0\n 12 18 1 0\n 17 18 1 0\n 17 19 1 6\n 18 20 1 1\nM END\n","name":"x0681_0_A_α-5cb5_C_0_C_γ","smiles":"C[C@@H]1O[C@@H](N=C(N)[C@@H]2CCCn3ccnc32)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5822,"computed_set":"netFPt9","computed_inspirations":[27398],"numerical_scores":{"∆G_unbound":0.554107,"runtime":31.764573,"comRMSD":0.575697,"∆∆G":-6.326184,"N_constrained_atoms":20,"LE":-0.316309,"%Rank":9.933491,"∆G_bound":-5.772078,"N_hits":2,"N_unconstrained_atoms":0,"_id":4276},"text_scores":{"smiles":"CC1OC(N=C(N)C2CCCn3ccnc32)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4277,"sdf_info":"EU0087_0_A_α-x0689_0_A_α\n RDKit 3D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n -3.7580 14.5390 1.4690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9730 14.5450 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2410 14.3420 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5010 14.5780 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0270 14.7250 -0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4810 14.6200 1.7670 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1250 14.5750 -0.7000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4560 14.6620 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3170 14.6790 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 2 5 2 0\n 4 6 2 0\n 4 7 1 0\n 7 8 1 0\n 6 9 1 0\n 8 9 2 0\nM END\n","name":"EU0087_0_A_α-x0689_0_A_α","smiles":"CC(=O)Nc1nccs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5070,"computed_set":"netFPt9","computed_inspirations":[27401],"numerical_scores":{"∆G_unbound":0.011185,"runtime":24.487801,"comRMSD":0.376945,"∆∆G":-4.386574,"N_constrained_atoms":9,"LE":-0.487397,"%Rank":9.954945,"∆G_bound":-4.375389,"N_hits":2,"N_unconstrained_atoms":0,"_id":4277},"text_scores":{"smiles":"CC(=O)Nc1nccs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4278,"sdf_info":"mac-242_0_A_α-1vhu_0_A_α\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n -4.0330 14.7380 1.6830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7440 14.6260 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7290 14.4060 1.9850 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5600 14.7570 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2390 14.6530 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4860 14.3020 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6060 14.9880 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1890 14.4200 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9940 14.7800 -2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3540 15.1160 -2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0380 15.0170 -3.0410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7220 15.1700 -4.5250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4480 16.6440 -4.9360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0090 17.1290 -4.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6230 18.0850 -5.7670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3790 19.0320 -6.3090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0400 19.7910 -7.7730 S 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2570 18.7240 -8.7280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1050 20.7630 -7.4920 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5120 20.5870 -8.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8030 21.9310 -7.5630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2540 22.2690 -7.6290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6360 22.6740 -8.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6970 23.3650 -6.7360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1040 23.0690 -9.1730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1470 23.8070 -6.9520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4110 24.1610 -8.3140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 4 7 1 0\n 5 8 1 0\n 6 8 2 0\n 5 9 1 0\n 7 10 2 0\n 9 11 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 2 0\n 17 18 2 0\n 17 19 1 1\n 17 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 24 1 0\n 23 25 1 0\n 24 26 1 0\n 25 27 1 0\n 26 27 1 0\nM CHG 1 19 -1\nM END\n","name":"mac-242_0_A_α-1vhu_0_A_α","smiles":"Nc1nccc2cc(CCCCN=[S@](=O)([O-])CCN3CCOCC3)ccc12","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5926,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.121166,"runtime":61.005896,"comRMSD":0.455422,"∆∆G":-22.679925,"N_constrained_atoms":23,"LE":-0.839997,"%Rank":9.9764,"∆G_bound":-22.558759,"N_hits":2,"N_unconstrained_atoms":4,"_id":4278},"text_scores":{"smiles":"Nc1nccc2cc(CCCCN=S(=O)([O-])CCN3CCOCC3)ccc12","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4279,"sdf_info":"x0471_0_A_α-x0465_0_A_α\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n -8.7150 14.1970 2.8140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1530 15.1940 3.6590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4870 16.2860 3.2260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7700 14.3990 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2280 14.8380 5.1490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3740 14.5680 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5940 13.3710 5.3680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9530 15.2170 5.8960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0810 14.8960 -0.4220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2710 14.4370 1.5820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2270 14.6780 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7100 14.9720 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8770 15.2590 -1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8330 14.6630 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4950 15.2350 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9510 14.9380 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4320 14.9190 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7020 13.5980 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2620 13.5550 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3260 12.1580 -1.5860 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4920 11.6560 -2.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6770 12.4170 -4.1130 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4810 10.3040 -2.8100 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0630 13.0550 -4.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5440 11.4750 -5.2080 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6510 10.8400 -5.4470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6810 9.8990 -6.5040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8240 11.0540 -4.7270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4080 9.6450 -7.2450 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8400 9.1990 -6.8190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9920 10.3470 -5.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0010 9.4230 -6.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 9 1 0\n 6 10 2 0\n 10 11 1 0\n 9 12 1 0\n 11 12 2 0\n 12 13 1 0\n 11 14 1 0\n 13 15 2 0\n 14 16 2 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 2 3\n 21 22 1 0\n 21 23 1 0\n 22 24 1 1\n 22 25 1 0\n 25 26 1 0\n 26 27 2 0\n 26 28 1 0\n 27 29 1 0\n 27 30 1 0\n 28 31 2 0\n 30 32 2 0\n 31 32 1 0\nM END\n","name":"x0471_0_A_α-x0465_0_A_α","smiles":"CC(C)C(=O)NCc1nc2cc(CCCN=C(O)[C@@H](C)Oc3ccccc3F)ccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5823,"computed_set":"netFPt9","computed_inspirations":[27378,27380],"numerical_scores":{"∆G_unbound":1.424087,"runtime":38.795662,"comRMSD":0.44313,"∆∆G":-9.350313,"N_constrained_atoms":29,"LE":-0.292197,"%Rank":9.997855,"∆G_bound":-7.926227,"N_hits":2,"N_unconstrained_atoms":3,"_id":4279},"text_scores":{"smiles":"CC(C)C(=O)NCc1nc2cc(CCCN=C(O)[C@@H](C)Oc3ccccc3F)ccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4280,"sdf_info":"x0216_0_A_α-x0091_0_B_α\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n 18.5270 29.3070 6.3410 N 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2090 29.9790 6.4630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.0460 29.1050 6.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.7940 28.0400 6.7900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4460 27.5310 7.9320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 19.5100 27.3120 5.8450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 17.3290 31.2420 7.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.3670 27.7040 4.4260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.7450 26.1360 8.3220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.7990 26.7260 6.2960 C 0 0 2 0 0 0 0 0 0 0 0 0\n 17.4520 25.5450 8.9120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.9510 27.7180 6.5370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.2790 25.6030 5.3800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6290 24.5850 10.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.6940 27.8950 5.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.6310 26.3010 4.4560 S 0 0 0 0 0 0 0 0 0 0 0 0\n 22.1730 26.5000 3.1170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 23.8440 25.5490 4.7290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2390 25.1830 11.4720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.3290 24.3780 12.3870 C 0 0 2 0 0 0 0 0 0 0 0 0\n 16.7100 22.9310 12.5270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3470 23.2710 11.9960 C 0 0 1 0 0 0 0 0 0 0 0 0\n 14.2420 22.8340 12.8300 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7180 21.5540 12.6740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8100 21.1210 13.6400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0370 20.8270 11.7430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2470 22.0770 14.5780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2500 19.7610 13.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1680 18.7710 14.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6890 17.7320 15.0200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5890 18.7510 14.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7890 17.0300 15.4830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9240 17.6430 15.0590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.1960 17.0160 15.4680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 1 4 1 0\n 4 5 2 3\n 4 6 1 0\n 2 7 1 0\n 6 8 1 0\n 5 9 1 0\n 10 6 1 6\n 9 11 1 0\n 10 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 1 0\n 16 13 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 2 0\n 14 19 1 0\n 20 19 1 6\n 20 21 1 0\n 20 22 1 0\n 21 22 1 0\n 22 23 1 1\n 23 24 1 0\n 24 25 1 0\n 24 26 2 0\n 25 27 1 0\n 25 28 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 30 32 1 0\n 31 33 2 0\n 32 33 1 0\n 33 34 1 0\nM END\n","name":"x0216_0_A_α-x0091_0_B_α","smiles":"Cc1cc(CN(C)C(=O)N[C@@H]2C[C@H]2CCCCN=C(NC(C)C)N(C)[C@@H]2CCS(=O)(=O)C2)no1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5460,"computed_set":"netFPt9","computed_inspirations":[27353,27361],"numerical_scores":{"∆G_unbound":0.696737,"runtime":48.279755,"comRMSD":0.392292,"∆∆G":-10.724204,"N_constrained_atoms":30,"LE":-0.315418,"%Rank":10.019309,"∆G_bound":-10.027466,"N_hits":2,"N_unconstrained_atoms":4,"_id":4280},"text_scores":{"smiles":"Cc1cc(CN(C)C(=O)NC2CC2CCCCN=C(NC(C)C)N(C)C2CCS(=O)(=O)C2)no1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4281,"sdf_info":"5cms_K_10_K_γ-5cb5_R_0_R_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.5740 12.6730 -4.2170 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3700 13.3780 -3.9820 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4690 14.3950 -2.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0620 14.2230 -5.1750 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4880 14.0780 -5.2210 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0330 15.6610 -3.3530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4340 15.6040 -4.7270 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0390 16.8780 -5.4290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3030 18.0000 -5.9260 P 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7260 19.3650 -6.4600 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3850 17.4030 -6.7770 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8810 18.5160 -4.5430 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1330 19.9160 -7.7850 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4080 20.5940 -8.4480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0490 20.8160 -7.6660 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0350 18.6730 -8.7810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 2 0\n 9 12 1 1\n 10 13 1 0\n 13 14 1 0\n 13 15 2 0\n 13 16 1 0\nM END\n","name":"5cms_K_10_K_γ-5cb5_R_0_R_β","smiles":"O=P(O)(O)O[P@](=O)(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5890,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.057928,"runtime":46.177374,"comRMSD":0.670013,"∆∆G":-10.726453,"N_constrained_atoms":16,"LE":-0.670403,"%Rank":10.040764,"∆G_bound":-9.668525,"N_hits":2,"N_unconstrained_atoms":0,"_id":4281},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4282,"sdf_info":"x0626_0_A_α-x0689_0_A_α\n RDKit 3D\n\n 11 11 0 0 0 0 0 0 0 0999 V2000\n -4.8950 14.9140 1.4320 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0210 14.7280 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1260 14.8360 -0.5590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6330 14.8140 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2010 14.3450 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4880 14.6720 1.5550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5560 14.8770 -0.7850 S 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5360 14.6570 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8550 14.6910 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4690 14.6010 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1010 14.4340 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 5 8 1 0\n 7 9 1 0\n 6 10 1 0\n 9 10 2 0\n 10 11 1 0\nM END\n","name":"x0626_0_A_α-x0689_0_A_α","smiles":"CCC(=O)Nc1nc(C)cs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":282,"computed_set":"netFPt9","computed_inspirations":[27392,27401],"numerical_scores":{"∆G_unbound":0.205568,"runtime":26.819216,"comRMSD":0.454453,"∆∆G":-5.580485,"N_constrained_atoms":11,"LE":-0.507317,"%Rank":10.062218,"∆G_bound":-5.374917,"N_hits":2,"N_unconstrained_atoms":0,"_id":4282},"text_scores":{"smiles":"CCC(=O)Nc1nc(C)cs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4283,"sdf_info":"x0926_0_A_α-x0628_0_A_α\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n -6.5880 15.0630 -0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3610 15.1870 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6690 15.3060 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5660 15.2120 -1.5600 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2060 14.8480 -1.4820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2080 15.0530 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4920 14.6690 -2.7710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5770 14.8500 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9440 13.2380 -2.9740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5940 12.4960 -4.1540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6770 11.7190 -5.0630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9770 10.5510 -5.6080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4110 12.0710 -5.4930 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4020 13.2360 -5.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8780 10.2280 -6.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1010 11.1320 -6.3100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7780 8.9840 -7.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6050 12.9310 -4.3320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2070 12.2540 -3.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5450 11.2330 -2.9310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6600 12.9160 -1.9700 O 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 4 5 1 0\n 3 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 8 2 0\n 7 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 12 15 1 0\n 13 16 1 0\n 15 16 2 0\n 15 17 1 0\n 14 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\nM END\n","name":"x0926_0_A_α-x0628_0_A_α","smiles":"Cc1nc(CCCN2C=CCC(=O)N2)n(CCC(=O)O)n1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5550,"computed_set":"netFPt9","computed_inspirations":[27393,27439],"numerical_scores":{"∆G_unbound":4.439497,"runtime":31.366373,"comRMSD":0.313525,"∆∆G":-7.416672,"N_constrained_atoms":19,"LE":-0.353175,"%Rank":10.083673,"∆G_bound":-2.977175,"N_hits":2,"N_unconstrained_atoms":2,"_id":4283},"text_scores":{"smiles":"Cc1nc(CCCN2C=CCC(=O)N2)n(CCC(=O)O)n1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4284,"sdf_info":"5CMS_0_J_δ-x0282_0_A_α\n RDKit 3D\n\n 17 19 0 0 0 0 0 0 0 0999 V2000\n -3.0350 14.0930 2.4960 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2220 14.6670 0.6950 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8920 14.6410 -0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5850 15.5460 0.7720 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2560 13.3400 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6980 15.4250 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1920 13.5020 -0.7410 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.5520 15.1090 -1.7030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4440 14.8060 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4700 13.2940 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9870 15.1390 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3040 13.4220 -2.1540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6390 13.9150 -2.4340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0910 14.0430 -0.2940 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5230 13.7370 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8580 13.6410 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6880 14.5680 0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 2 6 1 0\n 3 7 1 0\n 3 8 1 6\n 4 9 1 0\n 5 10 1 0\n 6 11 1 0\n 7 12 1 6\n 8 13 1 0\n 12 13 1 0\n 7 14 1 0\n 9 14 1 0\n 10 15 1 0\n 11 15 1 0\n 15 16 1 0\n 16 17 1 0\nM END\n","name":"5CMS_0_J_δ-x0282_0_A_α","smiles":"N[SH]12(CCC(CO)CC1)NCN[C@@H]1NCN[C@H]12","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5782,"computed_set":"netFPt9","computed_inspirations":[27366],"numerical_scores":{"∆G_unbound":0.825995,"runtime":32.230672,"comRMSD":0.367259,"∆∆G":-0.295522,"N_constrained_atoms":17,"LE":-0.017384,"%Rank":10.105128,"∆G_bound":0.530473,"N_hits":2,"N_unconstrained_atoms":0,"_id":4284},"text_scores":{"smiles":"N[SH]12(CCC(CO)CC1)NCNC1NCNC12","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4285,"sdf_info":"1vhu_0_A_α-6woj_C_0_C_γ\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n 0.0710 18.8250 -8.6650 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0140 19.9840 -7.7770 S 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7550 19.5040 -6.3380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1920 20.7590 -7.4510 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2560 21.1170 -8.3750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9660 21.9290 -7.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5560 18.1220 -5.9130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6650 18.0090 -5.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3870 22.2670 -7.5060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1640 16.6070 -4.7470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9240 22.1970 -8.8820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7160 23.5630 -6.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7000 23.4370 -9.3810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2080 23.8400 -7.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1810 15.5140 -4.4530 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.6440 23.9550 -8.4320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0600 15.3050 -3.0470 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4850 14.1370 -5.0460 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8720 13.8070 -4.9230 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7060 14.1000 -2.9460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3140 13.2250 -4.1360 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4060 12.6030 -4.7950 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 2 0\n 2 4 1 1\n 2 5 1 0\n 5 6 1 0\n 3 7 1 0\n 7 8 1 0\n 6 9 1 0\n 8 10 1 0\n 9 11 1 0\n 9 12 1 0\n 11 13 1 0\n 12 14 1 0\n 15 10 1 1\n 13 16 1 0\n 14 16 1 0\n 15 17 1 0\n 15 18 1 0\n 18 19 1 1\n 17 20 1 0\n 18 21 1 0\n 20 21 1 0\n 21 22 1 6\nM CHG 1 4 -1\nM END\n","name":"1vhu_0_A_α-6woj_C_0_C_γ","smiles":"O=[S@@]([O-])(CCN1CCOCC1)=NCCC[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5927,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.559443,"runtime":28.445264,"comRMSD":0.546703,"∆∆G":-16.593457,"N_constrained_atoms":20,"LE":-0.754248,"%Rank":10.126582,"∆G_bound":-15.034014,"N_hits":2,"N_unconstrained_atoms":2,"_id":4285},"text_scores":{"smiles":"O=S([O-])(CCN1CCOCC1)=NCCCC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4286,"sdf_info":"x0722_0_A_α-x0104_0_A_α\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n -4.4130 15.7630 2.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4150 15.2640 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2310 14.9370 1.7780 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5110 15.0750 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7140 15.3390 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2510 14.6030 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5370 14.5490 0.7260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1780 14.1440 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6860 14.2180 -1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9100 14.5680 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0710 15.1010 -0.4870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6480 13.3540 0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2050 14.3800 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1820 15.3580 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2490 15.2720 2.2300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2400 15.0720 3.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1580 14.9700 4.3790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2220 15.0170 5.2370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1560 15.1720 6.6120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.8610 14.8840 4.7310 S 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4440 15.1780 7.2360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.4600 15.0290 6.3210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 2 0\n 3 7 1 0\n 6 7 1 0\n 7 8 1 0\n 6 9 1 0\n 5 10 1 0\n 10 11 2 3\n 10 12 1 0\n 11 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 2 3\n 16 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 19 21 1 0\n 20 22 1 0\n 21 22 2 0\nM END\n","name":"x0722_0_A_α-x0104_0_A_α","smiles":"Cc1nn(C)c(C)c1CC(N)=NCCN=CNc1cccs1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5573,"computed_set":"netFPt9","computed_inspirations":[27354,27403],"numerical_scores":{"∆G_unbound":0.359941,"runtime":39.818934,"comRMSD":0.333213,"∆∆G":-7.196944,"N_constrained_atoms":20,"LE":-0.327134,"%Rank":10.148037,"∆G_bound":-6.837003,"N_hits":2,"N_unconstrained_atoms":2,"_id":4286},"text_scores":{"smiles":"Cc1nn(C)c(C)c1CC(N)=NCCN=CNc1cccs1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4287,"sdf_info":"x0905_0_A_α-x0128_0_A_α\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -7.0230 13.9700 -0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2350 15.0890 -0.3820 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.7310 15.0080 1.0330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1150 15.1830 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5740 14.5190 2.1430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3650 15.1300 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8180 15.2570 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7100 15.1680 2.7050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4260 15.2480 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6730 15.5690 2.0570 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5580 15.2630 4.0920 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3500 15.9670 5.0630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0610 17.1160 4.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4750 15.5870 6.4030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8390 17.8640 5.5180 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2710 16.3390 7.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9260 17.4570 6.7960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 3 5 1 0\n 3 6 1 0\n 4 7 2 0\n 5 8 1 0\n 6 9 2 0\n 7 9 1 0\n 8 10 2 0\n 8 11 1 0\n 11 12 1 0\n 12 13 2 0\n 12 14 1 0\n 13 15 1 0\n 14 16 2 0\n 15 17 2 0\n 16 17 1 0\nM END\n","name":"x0905_0_A_α-x0128_0_A_α","smiles":"O=C(Nc1cccnc1)NN1C=CC=C[C@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5824,"computed_set":"netFPt9","computed_inspirations":[27355,27429],"numerical_scores":{"∆G_unbound":0.906523,"runtime":30.199027,"comRMSD":0.564431,"∆∆G":-6.988007,"N_constrained_atoms":17,"LE":-0.411059,"%Rank":10.169492,"∆G_bound":-6.081484,"N_hits":2,"N_unconstrained_atoms":0,"_id":4287},"text_scores":{"smiles":"O=C(Nc1cccnc1)NN1C=CC=CC1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4288,"sdf_info":"mac-242_0_A_α-1hjz_A_0_A_α\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n -3.9570 14.9710 1.6180 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6950 14.7190 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7040 14.4490 1.9640 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5180 14.7670 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2270 14.5340 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4780 14.2200 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5690 15.0420 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1860 14.2540 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0090 14.5890 -2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3430 15.0930 -2.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0580 14.8730 -3.0590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7850 14.9480 -4.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6030 15.8960 -4.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0030 17.2830 -5.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1760 18.1620 -5.8390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3300 19.4180 -6.2840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0070 19.9540 -7.7920 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9540 21.0360 -7.6860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2140 18.8000 -8.6530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6190 20.6070 -8.1510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9540 21.8740 -7.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3670 22.2580 -7.6010 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6080 22.6660 -8.9970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7980 23.3940 -6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0480 23.0990 -9.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2360 23.8270 -7.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4170 24.1790 -8.4270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 4 7 1 0\n 5 8 1 0\n 6 8 2 0\n 5 9 1 0\n 7 10 2 0\n 9 11 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 17 16 1 0\n 17 18 2 0\n 17 19 2 0\n 17 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 24 1 0\n 23 25 1 0\n 24 26 1 0\n 25 27 1 0\n 26 27 1 0\nM END\n","name":"mac-242_0_A_α-1hjz_A_0_A_α","smiles":"Nc1nccc2cc(CCCCOS(=O)(=O)CCN3CCOCC3)ccc12","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5928,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.374369,"runtime":46.330153,"comRMSD":0.385236,"∆∆G":-18.790047,"N_constrained_atoms":23,"LE":-0.695928,"%Rank":10.190946,"∆G_bound":-18.415678,"N_hits":2,"N_unconstrained_atoms":4,"_id":4288},"text_scores":{"smiles":"Nc1nccc2cc(CCCCOS(=O)(=O)CCN3CCOCC3)ccc12","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4289,"sdf_info":"x0104_0_A_β-x0727_0_A_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n -6.8000 14.7800 2.5750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2640 14.7460 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0880 14.6750 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8870 14.7840 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3050 14.7530 -0.1630 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5230 14.6450 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1470 14.6840 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6530 14.6440 -2.5050 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3080 15.0980 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9940 15.4870 -4.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5030 15.4070 -4.4220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9930 13.9770 -4.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3820 13.8080 -4.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9280 12.3990 -4.7630 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1770 11.4440 -5.5830 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7680 11.9560 -3.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2990 10.8880 -2.9530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7010 11.0800 -6.7840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2070 12.8690 -2.4290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6450 11.6730 -7.2340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0810 9.9000 -7.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2090 10.2680 -8.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2610 8.7170 -6.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1710 9.1150 -7.9750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7770 8.6080 -6.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 5 7 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 14 13 1 1\n 14 15 1 0\n 14 16 1 0\n 16 17 2 0\n 15 18 1 0\n 16 19 1 0\n 18 20 2 0\n 18 21 1 0\n 21 22 1 0\n 21 23 1 0\n 22 24 1 0\n 23 25 1 0\n 24 25 1 0\nM END\n","name":"x0104_0_A_β-x0727_0_A_α","smiles":"Nc1ccc(OCCCCC[C@H](NC(=O)C2CCCC2)C(=O)O)nc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5456,"computed_set":"netFPt9","computed_inspirations":[27354,27405],"numerical_scores":{"∆G_unbound":0.470989,"runtime":57.285501,"comRMSD":0.248243,"∆∆G":-6.683707,"N_constrained_atoms":22,"LE":-0.267348,"%Rank":10.212401,"∆G_bound":-6.212718,"N_hits":2,"N_unconstrained_atoms":3,"_id":4289},"text_scores":{"smiles":"Nc1ccc(OCCCCC[C@H](NC(=O)C2CCCC2)C(=O)O)nc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4290,"sdf_info":"x0662_0_A_β-x0681_0_A_α\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n 1.4980 10.5670 -10.4390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6720 10.2290 -9.3500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2920 9.2310 -9.4680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8090 10.8900 -8.1320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0120 10.5920 -7.0250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1040 8.9090 -8.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2650 11.3870 -5.7490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9520 9.5870 -7.1630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4300 11.0760 -4.7030 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1600 12.2360 -5.9180 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1420 11.7980 -3.4590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4360 12.1980 -2.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3130 13.5610 -2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3600 14.4620 -2.5710 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3550 14.7900 -1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2910 15.6190 -2.3740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5970 14.3380 -0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.7060 13.3180 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0010 15.5570 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6180 13.2840 0.6660 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3740 15.0580 1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9640 12.3760 -1.2380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6190 14.1780 1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4950 12.2760 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0740 11.7280 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 2 0\n 3 6 1 0\n 5 7 1 0\n 5 8 1 0\n 6 8 2 0\n 7 9 2 3\n 7 10 1 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 2 3\n 15 16 1 0\n 17 15 1 6\n 17 18 1 0\n 17 19 1 0\n 18 20 1 0\n 19 21 1 0\n 18 22 2 0\n 20 23 1 0\n 21 23 1 0\n 20 24 1 0\n 22 25 1 0\n 24 25 2 0\nM CHG 1 10 -1\nM END\n","name":"x0662_0_A_β-x0681_0_A_α","smiles":"NC(=NCCCN=C([O-])c1cccc(N)c1)[C@H]1CCCn2ccnc21","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5457,"computed_set":"netFPt9","computed_inspirations":[27396,27398],"numerical_scores":{"∆G_unbound":0.384385,"runtime":39.803034,"comRMSD":0.250123,"∆∆G":-6.726152,"N_constrained_atoms":22,"LE":-0.269046,"%Rank":10.233855,"∆G_bound":-6.341767,"N_hits":2,"N_unconstrained_atoms":3,"_id":4290},"text_scores":{"smiles":"NC(=NCCCN=C([O-])c1cccc(N)c1)C1CCCn2ccnc21","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4291,"sdf_info":"x0727_0_A_α-x0104_0_A_β\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n 0.1370 11.4270 -5.6120 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9150 12.3470 -4.7800 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4220 13.7780 -4.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6880 11.0830 -6.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6280 11.6910 -7.2480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7560 11.9270 -3.3190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0570 9.8880 -7.5260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3230 10.8540 -2.9270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1550 12.8760 -2.4490 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9580 14.0140 -4.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2290 10.2900 -8.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3280 8.7390 -6.5760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5180 15.4290 -4.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1970 9.1390 -8.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8430 8.6310 -6.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0080 15.5180 -4.1000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3330 15.1180 -2.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6720 14.6540 -2.5050 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1530 14.6900 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3080 14.7650 -0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5330 14.6440 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8790 14.7920 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0850 14.6700 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2570 14.7460 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7890 14.7760 2.5870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 4 7 1 0\n 6 8 2 0\n 6 9 1 0\n 3 10 1 0\n 7 11 1 0\n 7 12 1 0\n 10 13 1 0\n 11 14 1 0\n 12 15 1 0\n 14 15 1 0\n 13 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 20 22 1 0\n 21 23 2 0\n 22 24 2 0\n 23 24 1 0\n 24 25 1 0\nM END\n","name":"x0727_0_A_α-x0104_0_A_β","smiles":"Nc1ccc(OCCCCC[C@H](NC(=O)C2CCCC2)C(=O)O)nc1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5456,"computed_set":"netFPt9","computed_inspirations":[27354,27405],"numerical_scores":{"∆G_unbound":0.600593,"runtime":52.671726,"comRMSD":0.250803,"∆∆G":-6.756597,"N_constrained_atoms":22,"LE":-0.270264,"%Rank":10.25531,"∆G_bound":-6.156004,"N_hits":2,"N_unconstrained_atoms":3,"_id":4291},"text_scores":{"smiles":"Nc1ccc(OCCCCC[C@H](NC(=O)C2CCCC2)C(=O)O)nc1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4292,"sdf_info":"5cb5_L_0_L_β-5cb5_J_2_J_α\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.7370 21.2320 -8.8800 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7170 20.3540 -7.9480 P 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4140 19.9040 -6.5920 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1250 21.6230 -8.7310 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6020 21.0230 -7.7020 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4660 18.9650 -8.7140 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8370 20.8810 -7.7340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4040 23.1220 -8.4310 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5150 18.3730 -6.1660 P 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9630 23.8680 -9.5290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9820 21.6650 -7.4170 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4650 23.1010 -7.3520 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0640 17.7410 -6.2890 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5550 17.5710 -6.8090 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6700 18.4450 -4.5870 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4560 21.3260 -6.1230 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5010 24.0180 -7.7280 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 4 8 1 0\n 3 9 1 0\n 8 10 1 6\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 9 13 1 0\n 9 14 2 0\n 9 15 1 0\n 11 16 1 1\n 12 17 1 6\nM END\n","name":"5cb5_L_0_L_β-5cb5_J_2_J_α","smiles":"O=P(O)(O)O[P@@](=O)(O)O[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5905,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.974322,"runtime":28.280252,"comRMSD":0.702206,"∆∆G":-11.628189,"N_constrained_atoms":17,"LE":-0.684011,"%Rank":10.276765,"∆G_bound":-9.653867,"N_hits":2,"N_unconstrained_atoms":0,"_id":4292},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4293,"sdf_info":"x1018_0_A_α-x0727_0_A_α\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n -8.4880 14.6480 0.6630 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8030 14.6210 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8260 14.3950 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4830 14.8050 -0.9720 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1330 14.7680 -1.1690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5370 14.7240 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6470 14.9350 -2.4430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1850 15.2950 -0.2140 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8910 14.9830 -0.8590 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2260 14.7710 -2.2740 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1380 13.8470 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6150 13.9170 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1890 13.8380 -2.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8810 12.8880 -2.2590 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6000 11.8970 -3.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8800 12.3400 -4.6080 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1810 10.7820 -2.8500 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1510 11.4580 -5.5200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4920 13.7930 -4.8450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7070 11.1260 -6.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6570 11.7320 -7.1530 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1120 9.9500 -7.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1720 10.3220 -8.2330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2400 8.7470 -6.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1070 9.1360 -8.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7460 8.5860 -6.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 7 1 0\n 5 8 1 0\n 8 6 1 1\n 8 9 1 0\n 7 10 1 0\n 9 10 1 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 15 17 2 0\n 16 18 1 0\n 16 19 1 1\n 18 20 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\n 22 24 1 0\n 23 25 1 0\n 24 26 1 0\n 25 26 1 0\nM END\n","name":"x1018_0_A_α-x0727_0_A_α","smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCCCN1NNN2N=C(Cl)C=C[C@@H]12","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5825,"computed_set":"netFPt9","computed_inspirations":[27405,27455],"numerical_scores":{"∆G_unbound":1.470821,"runtime":54.496797,"comRMSD":0.286436,"∆∆G":-7.206219,"N_constrained_atoms":23,"LE":-0.277162,"%Rank":10.298219,"∆G_bound":-5.735398,"N_hits":2,"N_unconstrained_atoms":3,"_id":4293},"text_scores":{"smiles":"C[C@H](NC(=O)C1CCCC1)C(=O)OCCCN1NNN2N=C(Cl)C=CC12","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4294,"sdf_info":"x0727_0_A_α-x0689_0_A_α\n RDKit 3D\n\n 22 23 0 0 0 0 0 0 0 0999 V2000\n 0.1250 11.9800 -5.4400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9730 12.5480 -4.3820 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9850 14.0670 -4.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5570 11.2650 -6.5370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6110 11.4410 -7.1120 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6180 11.9890 -2.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4920 10.2300 -6.9060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1240 11.0210 -2.8270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2040 12.6000 -1.8620 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9640 10.1840 -8.3440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1430 8.7730 -6.6560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9680 13.9830 -1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9340 9.0010 -8.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3920 8.0830 -7.1760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2460 14.2450 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4660 14.5450 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2730 14.2300 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5750 14.8070 -0.4000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3530 14.4900 1.5870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4740 14.7770 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6380 15.0810 1.6190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7720 15.2730 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 1\n 1 4 1 0\n 4 5 2 0\n 2 6 1 0\n 4 7 1 0\n 6 8 2 0\n 6 9 1 0\n 7 10 1 0\n 7 11 1 0\n 9 12 1 0\n 10 13 1 0\n 11 14 1 0\n 13 14 1 0\n 12 15 1 0\n 15 16 2 0\n 15 17 1 0\n 16 18 1 0\n 17 19 2 0\n 18 20 2 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\nM END\n","name":"x0727_0_A_α-x0689_0_A_α","smiles":"CNc1ncc(COC(=O)[C@H](C)NC(=O)C2CCCC2)cn1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5826,"computed_set":"netFPt9","computed_inspirations":[27401,27405],"numerical_scores":{"∆G_unbound":1.151434,"runtime":55.354118,"comRMSD":0.523587,"∆∆G":-8.919155,"N_constrained_atoms":21,"LE":-0.405416,"%Rank":10.319674,"∆G_bound":-7.767721,"N_hits":2,"N_unconstrained_atoms":1,"_id":4294},"text_scores":{"smiles":"CNc1ncc(COC(=O)[C@H](C)NC(=O)C2CCCC2)cn1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4295,"sdf_info":"x0128_0_A_α-x0962_0_A_α\n RDKit 3D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n -6.6190 14.6460 2.4100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6920 15.1800 3.0960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7250 15.4130 2.4590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1340 14.7680 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5110 15.4150 4.4380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1010 14.9000 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7730 14.7650 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7360 15.0370 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4150 14.8940 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3720 16.1070 5.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0630 14.8820 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4000 15.0340 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0660 17.2380 4.8860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5820 15.7300 6.6510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9900 14.8260 -1.5330 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9130 17.9760 5.6470 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4480 16.4720 7.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0820 17.5770 6.9180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 1 4 1 0\n 2 5 1 0\n 4 6 2 0\n 4 7 1 0\n 6 8 1 0\n 7 9 2 0\n 5 10 1 0\n 9 11 1 0\n 8 12 2 0\n 9 12 1 0\n 10 13 2 0\n 10 14 1 0\n 11 15 3 0\n 13 16 1 0\n 14 17 2 0\n 16 18 2 0\n 17 18 1 0\nM END\n","name":"x0128_0_A_α-x0962_0_A_α","smiles":"N#Cc1cccc(NC(=O)Nc2cccnc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":1542,"computed_set":"netFPt9","computed_inspirations":[27355,27447],"numerical_scores":{"∆G_unbound":0.375036,"runtime":29.977915,"comRMSD":0.54479,"∆∆G":-5.841496,"N_constrained_atoms":18,"LE":-0.324528,"%Rank":10.341129,"∆G_bound":-5.46646,"N_hits":2,"N_unconstrained_atoms":0,"_id":4295},"text_scores":{"smiles":"N#Cc1cccc(NC(=O)Nc2cccnc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4296,"sdf_info":"x0689_0_A_α-x0471_0_A_α\n RDKit 3D\n\n 23 25 0 0 0 0 0 0 0 0999 V2000\n -3.1590 15.1050 2.0040 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0080 15.1400 1.1420 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2760 14.0970 1.7430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2240 14.9910 -0.2690 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2150 14.4330 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0120 14.0880 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5610 15.0160 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1180 13.9850 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1400 15.3210 -1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3760 14.7070 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7430 14.7030 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5370 15.3230 -1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6940 14.4320 1.3540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2950 15.0080 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6430 14.9110 -0.5840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8340 14.5640 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1770 14.3760 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0160 14.0080 2.7230 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0160 14.9550 3.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2560 16.1420 3.5050 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7120 14.4450 5.1170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8960 13.6540 5.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2850 15.5660 6.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 3 6 1 0\n 4 7 1 0\n 5 8 2 0\n 6 8 1 0\n 7 9 2 0\n 7 10 1 0\n 10 11 2 0\n 9 12 1 0\n 11 13 1 0\n 11 14 1 0\n 12 14 2 0\n 14 15 1 0\n 13 16 2 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 1 0\n 21 23 1 0\nM END\n","name":"x0689_0_A_α-x0471_0_A_α","smiles":"CC(C)C(=O)NCc1nc2cc(N3C=CCN[C@@H]3N)ccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5827,"computed_set":"netFPt9","computed_inspirations":[27380,27401],"numerical_scores":{"∆G_unbound":1.090259,"runtime":34.748944,"comRMSD":0.521094,"∆∆G":-2.147152,"N_constrained_atoms":23,"LE":-0.093354,"%Rank":10.362583,"∆G_bound":-1.056893,"N_hits":2,"N_unconstrained_atoms":0,"_id":4296},"text_scores":{"smiles":"CC(C)C(=O)NCc1nc2cc(N3C=CCNC3N)ccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4297,"sdf_info":"x0681_0_A_α-x0662_0_A_β\n RDKit 3D\n\n 25 27 0 0 0 0 0 0 0 0999 V2000\n -4.3470 15.6570 -2.3640 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4050 14.8190 -1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4360 14.5060 -2.6490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6080 14.3450 -0.4040 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3710 13.5970 -2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7080 13.3210 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9840 15.5470 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5570 12.2080 -2.8210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6100 13.2800 0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3700 15.0390 1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9800 12.3740 -1.2500 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2570 11.6640 -3.4140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6150 14.1700 1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4880 12.2650 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0770 11.7190 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4770 10.9860 -4.6980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2270 11.3690 -5.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0860 12.2650 -5.8360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0480 10.6200 -7.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8220 10.8800 -8.1640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9270 9.6170 -7.1350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6620 10.1920 -9.3670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1050 8.9110 -8.3310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4710 10.4990 -10.4750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3120 9.1980 -9.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 3\n 4 2 1 6\n 3 5 1 0\n 4 6 1 0\n 4 7 1 0\n 5 8 1 0\n 6 9 1 0\n 7 10 1 0\n 6 11 2 0\n 8 12 1 0\n 9 13 1 0\n 10 13 1 0\n 9 14 1 0\n 11 15 1 0\n 14 15 2 0\n 12 16 1 0\n 16 17 2 3\n 17 18 1 0\n 17 19 1 0\n 19 20 2 0\n 19 21 1 0\n 20 22 1 0\n 21 23 2 0\n 22 24 1 0\n 22 25 2 0\n 23 25 1 0\nM CHG 1 18 -1\nM END\n","name":"x0681_0_A_α-x0662_0_A_β","smiles":"NC(=NCCCN=C([O-])c1cccc(N)c1)[C@H]1CCCn2ccnc21","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5457,"computed_set":"netFPt9","computed_inspirations":[27396,27398],"numerical_scores":{"∆G_unbound":0.333678,"runtime":39.519529,"comRMSD":0.253607,"∆∆G":-6.816177,"N_constrained_atoms":22,"LE":-0.272647,"%Rank":10.384038,"∆G_bound":-6.4825,"N_hits":2,"N_unconstrained_atoms":3,"_id":4297},"text_scores":{"smiles":"NC(=NCCCN=C([O-])c1cccc(N)c1)C1CCCn2ccnc21","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4298,"sdf_info":"5cb5_K_0_K_β-5CMS_0_K_γ\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -1.6840 20.3540 -8.1210 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2020 19.9010 -7.7710 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2750 19.2020 -6.3670 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7880 20.9950 -7.8430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0420 18.7220 -8.8280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2280 18.0000 -6.0340 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2090 16.7690 -5.7720 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3900 17.8110 -6.9490 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6800 18.4080 -4.5620 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5910 15.7190 -4.8930 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0680 15.8100 -3.5600 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2280 14.2700 -5.2690 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1610 13.8880 -5.1460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4240 14.5450 -2.9610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9440 13.6550 -4.0990 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6230 12.2840 -3.9680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 1\n 10 7 1 6\n 10 11 1 0\n 10 12 1 0\n 12 13 1 1\n 11 14 1 0\n 12 15 1 0\n 14 15 1 0\n 15 16 1 1\nM END\n","name":"5cb5_K_0_K_β-5CMS_0_K_γ","smiles":"O=P(O)(O)O[P@](=O)(O)O[C@@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5898,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.157846,"runtime":30.441514,"comRMSD":0.653538,"∆∆G":-10.04395,"N_constrained_atoms":16,"LE":-0.627747,"%Rank":10.405492,"∆G_bound":-8.886104,"N_hits":2,"N_unconstrained_atoms":0,"_id":4298},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4299,"sdf_info":"5CMS_0_R_γ-6MEA_0_B_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -0.4690 12.4710 -3.8610 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3560 13.5810 -3.9280 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0980 14.5930 -2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1570 14.3830 -5.1880 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3850 14.3100 -5.8120 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4670 15.7960 -3.4310 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1940 15.7340 -4.6420 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0320 17.0180 -5.4590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4150 18.0110 -5.6260 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8650 19.3320 -6.1750 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4290 17.9690 -6.9890 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9140 18.8880 -4.4030 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1310 19.6730 -7.5460 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3770 20.3530 -8.1310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6840 21.1300 -7.7240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0220 18.5420 -8.7320 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\nM CHG 2 11 -1 15 -1\nM END\n","name":"5CMS_0_R_γ-6MEA_0_B_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@@H]1OC[C@@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5903,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.683631,"runtime":27.460398,"comRMSD":0.597877,"∆∆G":-8.257245,"N_constrained_atoms":16,"LE":-0.516078,"%Rank":10.426947,"∆G_bound":-7.573614,"N_hits":2,"N_unconstrained_atoms":0,"_id":4299},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4300,"sdf_info":"x0722_0_A_α-x0662_0_A_β\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n -4.3520 15.8820 2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3900 15.3100 1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2180 14.9490 1.7800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5070 15.0840 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6910 15.3830 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2700 14.5420 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5500 14.4960 0.7350 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2080 14.0430 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7300 14.0840 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9670 14.6740 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0870 15.1600 -0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8080 13.4550 0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2530 12.6870 -2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1370 11.6680 -2.4030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2140 12.0430 -3.5610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4850 11.2330 -4.7500 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2540 11.4390 -5.7870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1890 12.2420 -5.9650 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0140 10.5880 -7.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8090 10.8600 -8.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9270 9.5570 -7.1580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6920 10.1600 -9.3640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0620 8.8390 -8.3530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5150 10.4840 -10.4620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2520 9.1420 -9.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 4 6 2 0\n 3 7 1 0\n 6 7 1 0\n 7 8 1 0\n 6 9 1 0\n 5 10 1 0\n 10 11 2 0\n 10 12 1 0\n 9 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 2 3\n 17 18 1 0\n 17 19 1 0\n 19 20 2 0\n 19 21 1 0\n 20 22 1 0\n 21 23 2 0\n 22 24 1 0\n 22 25 2 0\n 23 25 1 0\nM CHG 1 18 -1\nM END\n","name":"x0722_0_A_α-x0662_0_A_β","smiles":"Cc1nn(C)c(CCCCN=C([O-])c2cccc(N)c2)c1CC(N)=O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5459,"computed_set":"netFPt9","computed_inspirations":[27396,27403],"numerical_scores":{"∆G_unbound":1.879867,"runtime":41.502861,"comRMSD":0.304105,"∆∆G":-9.29413,"N_constrained_atoms":22,"LE":-0.371765,"%Rank":10.448402,"∆G_bound":-7.414262,"N_hits":2,"N_unconstrained_atoms":3,"_id":4300},"text_scores":{"smiles":"Cc1nn(C)c(CCCCN=C([O-])c2cccc(N)c2)c1CC(N)=O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4301,"sdf_info":"5CB5_0_D_γ-3Q6Z_0_A_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n 0.4370 12.6500 -4.1070 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3640 13.7790 -4.0050 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0320 14.6960 -2.8530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2040 14.6390 -5.2150 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0790 14.4010 -5.7070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4330 15.8960 -3.4630 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3520 15.9660 -4.5890 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0630 17.2000 -5.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5190 18.0920 -5.7600 P 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9170 19.4050 -6.2590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0740 19.1240 -4.5540 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4850 17.8900 -7.0230 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1040 19.6640 -7.5940 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3380 20.2320 -8.3020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0290 18.5170 -8.7940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7660 21.0640 -7.7260 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\nM CHG 2 11 -1 15 -1\nM END\n","name":"5CB5_0_D_γ-3Q6Z_0_A_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5888,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.68341,"runtime":25.474275,"comRMSD":0.598051,"∆∆G":-8.254603,"N_constrained_atoms":16,"LE":-0.515913,"%Rank":10.469856,"∆G_bound":-7.571192,"N_hits":2,"N_unconstrained_atoms":0,"_id":4301},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4302,"sdf_info":"x0631_0_A_α-x0253_0_A_α\n RDKit 3D\n\n 23 24 0 0 0 0 0 0 0 0999 V2000\n 1.8520 11.3160 -10.9400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9200 10.0150 -11.5640 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8490 9.1870 -10.8540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5290 9.4530 -11.2270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4390 10.1630 -13.0280 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7290 9.5740 -13.2490 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5650 11.6050 -13.5080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1310 9.6000 -9.7680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3250 10.2180 -14.3770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6380 11.5560 -14.5720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7540 10.5440 -8.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8680 8.7930 -9.2380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2580 8.8910 -7.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3630 10.6420 -7.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3370 7.9980 -7.3770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9940 11.6080 -6.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6390 9.8170 -7.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3330 12.0060 -5.4830 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1050 12.0440 -6.7940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9280 12.8520 -4.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8290 12.2800 -3.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2100 12.8380 -2.0370 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2600 11.0540 -3.0160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 5 6 1 0\n 5 7 1 1\n 4 8 1 0\n 6 9 1 0\n 7 10 1 0\n 9 10 1 0\n 8 11 2 0\n 8 12 1 0\n 12 13 2 0\n 11 14 1 0\n 13 15 1 0\n 14 16 1 0\n 13 17 1 0\n 14 17 2 0\n 16 18 1 0\n 16 19 2 0\n 18 20 1 0\n 20 21 1 0\n 21 22 2 0\n 21 23 1 0\nM END\n","name":"x0631_0_A_α-x0253_0_A_α","smiles":"Cc1cc(C[C@@](N)(O)[C@H]2CCCO2)cc(C(=O)NCC(=O)O)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5828,"computed_set":"netFPt9","computed_inspirations":[27364,27394],"numerical_scores":{"∆G_unbound":1.270946,"runtime":29.268253,"comRMSD":0.408134,"∆∆G":-2.845817,"N_constrained_atoms":22,"LE":-0.123731,"%Rank":10.491311,"∆G_bound":-1.574872,"N_hits":2,"N_unconstrained_atoms":1,"_id":4302},"text_scores":{"smiles":"Cc1cc(CC(N)(O)C2CCCO2)cc(C(=O)NCC(=O)O)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4303,"sdf_info":"x0438_0_A_α-x0967_0_A_α\n RDKit 3D\n\n 14 15 0 0 0 0 0 0 0 0999 V2000\n -8.1660 15.5000 3.8620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3760 15.2990 2.5650 S 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6100 14.8220 3.1700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7650 13.9990 1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4180 16.5090 1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4190 14.3220 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1970 14.7050 -0.3380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2920 14.2790 1.6340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3060 14.6360 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8500 14.9110 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0880 15.2970 -1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9250 14.7450 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7120 15.3960 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1350 15.1250 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 2 0\n 2 4 1 0\n 2 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 8 2 0\n 8 9 1 0\n 7 10 1 0\n 9 10 2 0\n 10 11 1 0\n 9 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\nM END\n","name":"x0438_0_A_α-x0967_0_A_α","smiles":"CS(=O)(=O)Cc1nc2ccccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":3854,"computed_set":"netFPt9","computed_inspirations":[27377,27451],"numerical_scores":{"∆G_unbound":0.291508,"runtime":35.539096,"comRMSD":0.434756,"∆∆G":-4.001384,"N_constrained_atoms":14,"LE":-0.285813,"%Rank":10.512766,"∆G_bound":-3.709876,"N_hits":2,"N_unconstrained_atoms":0,"_id":4303},"text_scores":{"smiles":"CS(=O)(=O)Cc1nc2ccccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4304,"sdf_info":"5cb5_L_0_L_β-6woj_D_0_D_γ\n RDKit 3D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n -1.3980 20.6390 -8.8800 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2930 20.0210 -7.9260 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0500 19.6980 -6.5930 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8580 20.9580 -7.7910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0480 18.6630 -8.7060 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6330 18.3000 -6.1970 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3700 17.3540 -6.2590 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8030 17.8110 -6.9420 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8190 18.4320 -4.6200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7420 17.7500 -5.4970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2180 16.5540 -4.7080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1420 15.5830 -4.3450 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1520 15.2760 -2.9340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2490 14.2240 -5.0340 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4970 13.5620 -4.8110 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5120 13.9990 -2.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8580 13.5580 -4.2570 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7950 12.1430 -4.3890 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 2 5 1 0\n 3 6 1 0\n 6 7 1 0\n 6 8 2 0\n 6 9 1 1\n 7 10 1 0\n 10 11 1 0\n 12 11 1 1\n 12 13 1 0\n 12 14 1 0\n 14 15 1 1\n 13 16 1 0\n 14 17 1 0\n 16 17 1 0\n 17 18 1 1\nM END\n","name":"5cb5_L_0_L_β-6woj_D_0_D_γ","smiles":"O=P(O)(O)O[P@](=O)(O)OCC[C@@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5918,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":2.208268,"runtime":25.839218,"comRMSD":0.55573,"∆∆G":-12.208245,"N_constrained_atoms":17,"LE":-0.678236,"%Rank":10.53422,"∆G_bound":-9.999977,"N_hits":2,"N_unconstrained_atoms":1,"_id":4304},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OCCC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4305,"sdf_info":"x0724_0_A_α-x0967_0_A_α\n RDKit 3D\n\n 14 15 0 0 0 0 0 0 0 0999 V2000\n -8.2600 13.7540 4.4440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7110 13.9400 5.8160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4500 14.9670 3.6650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7590 14.8150 2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4050 14.8530 2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3350 14.6010 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4330 14.5170 0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2350 14.6780 0.7320 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0130 14.6670 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7990 14.7800 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9990 14.5540 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5900 14.7780 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7860 14.5540 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5860 14.6670 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 3 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 2 0\n 5 8 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 2 0\n 9 11 1 0\n 10 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\nM END\n","name":"x0724_0_A_α-x0967_0_A_α","smiles":"CNCc1cnn(-c2ccccc2)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":99,"computed_set":"netFPt9","computed_inspirations":[27404,27451],"numerical_scores":{"∆G_unbound":0.056979,"runtime":27.921534,"comRMSD":0.476719,"∆∆G":-5.149832,"N_constrained_atoms":14,"LE":-0.367845,"%Rank":10.555675,"∆G_bound":-5.092854,"N_hits":2,"N_unconstrained_atoms":0,"_id":4305},"text_scores":{"smiles":"CNCc1cnn(-c2ccccc2)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4306,"sdf_info":"x0849_0_A_α-x0950_0_A_α\n RDKit 3D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n -3.8580 15.2020 -2.7990 Br 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6830 15.1840 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4700 14.8520 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7760 15.4990 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3990 14.8470 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5900 15.4590 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3250 14.5240 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4350 15.1450 1.8140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2940 14.5410 1.7100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1610 14.1970 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0200 13.8440 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2150 14.2220 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9510 12.4270 -1.5220 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8430 11.9400 -2.8080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4860 12.8000 -3.9050 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2790 10.8820 -3.0680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9860 12.5500 -4.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9220 12.4730 -5.1790 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 3 5 1 0\n 4 6 2 0\n 3 7 1 0\n 5 8 2 0\n 6 8 1 0\n 5 9 1 0\n 7 10 2 0\n 10 11 1 0\n 9 12 2 0\n 10 12 1 0\n 11 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 16 2 0\n 15 17 1 6\n 15 18 1 0\nM END\n","name":"x0849_0_A_α-x0950_0_A_α","smiles":"C[C@@H](O)C(=O)OCc1cnc2nccc(Br)c2c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5734,"computed_set":"netFPt9","computed_inspirations":[27421,30187],"numerical_scores":{"∆G_unbound":0.454506,"runtime":30.696623,"comRMSD":0.423069,"∆∆G":-7.405456,"N_constrained_atoms":17,"LE":-0.411414,"%Rank":10.577129,"∆G_bound":-6.95095,"N_hits":2,"N_unconstrained_atoms":1,"_id":4306},"text_scores":{"smiles":"C[C@@H](O)C(=O)OCc1cnc2nccc(Br)c2c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4307,"sdf_info":"x1018_0_A_α-x0253_0_A_α\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n -8.5020 14.6120 0.8220 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8110 14.6180 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8430 14.5150 1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4870 14.7100 -0.7880 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1380 14.7070 -0.9990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5640 14.8310 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6650 14.9080 -2.2760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1910 15.2610 -0.0600 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8960 14.9690 -0.6790 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2320 14.7700 -2.1160 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2230 13.7540 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2530 13.1990 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1830 13.6720 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8470 13.3780 -2.2860 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7690 12.2830 -2.9450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0800 11.1750 -2.5830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4590 12.1080 -4.2770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5160 11.8430 -5.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0830 11.6660 -6.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1580 12.1730 -6.7710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4050 10.8060 -7.6070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6950 10.0190 -7.2800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8770 10.7680 -8.9290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3080 9.1920 -8.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2710 9.9540 -9.8850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4750 8.3400 -7.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8160 9.1650 -9.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 2 0\n 4 5 1 0\n 3 6 2 0\n 5 7 1 0\n 5 8 1 0\n 8 6 1 1\n 8 9 1 0\n 7 10 1 0\n 9 10 1 0\n 9 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 2 3\n 15 16 1 0\n 15 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 2 0\n 19 21 1 0\n 21 22 2 0\n 21 23 1 0\n 22 24 1 0\n 23 25 2 0\n 24 26 1 0\n 24 27 2 0\n 25 27 1 0\nM END\n","name":"x1018_0_A_α-x0253_0_A_α","smiles":"Cc1cccc(C(=O)NCC(O)=NCCCN2NNN3N=C(Cl)C=C[C@@H]23)c1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5493,"computed_set":"netFPt9","computed_inspirations":[27364,27455],"numerical_scores":{"∆G_unbound":1.163073,"runtime":36.783322,"comRMSD":0.31761,"∆∆G":-7.366158,"N_constrained_atoms":24,"LE":-0.272821,"%Rank":10.598584,"∆G_bound":-6.203085,"N_hits":2,"N_unconstrained_atoms":3,"_id":4307},"text_scores":{"smiles":"Cc1cccc(C(=O)NCC(O)=NCCCN2NNN3N=C(Cl)C=CC23)c1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4308,"sdf_info":"5cb5_N_0_N_β-5cms_H_7_H_α\n RDKit 3D\n\n 17 17 0 0 0 0 0 0 0 0999 V2000\n -1.6890 20.8010 -8.5900 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3770 20.0580 -7.9900 P 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5820 19.5020 -6.5210 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6520 21.6570 -9.7500 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8410 20.9140 -8.0170 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2180 18.6880 -8.8080 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9430 22.1880 -10.0620 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7210 22.8900 -9.6160 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.7710 18.5520 -6.0950 P 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6160 22.7390 -10.1040 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7090 23.3020 -10.9100 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4230 23.9740 -10.3970 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1290 17.3680 -5.2460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7210 18.0970 -7.1150 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4250 19.4530 -4.9600 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8250 24.1720 -10.8000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6160 24.4570 -11.4720 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 1 1 1\n 2 5 2 0\n 2 6 1 6\n 4 7 1 0\n 4 8 1 0\n 3 9 1 0\n 8 10 1 6\n 7 11 1 0\n 8 12 1 0\n 11 12 1 0\n 9 13 1 0\n 9 14 2 0\n 9 15 1 0\n 11 16 1 1\n 12 17 1 6\nM END\n","name":"5cb5_N_0_N_β-5cms_H_7_H_α","smiles":"O=P(O)(O)O[P@@](=O)(O)O[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5905,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":1.974322,"runtime":48.163835,"comRMSD":0.61892,"∆∆G":-8.609308,"N_constrained_atoms":17,"LE":-0.50643,"%Rank":10.620039,"∆G_bound":-6.634986,"N_hits":2,"N_unconstrained_atoms":0,"_id":4308},"text_scores":{"smiles":"O=P(O)(O)OP(=O)(O)OC1OC(O)C(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4309,"sdf_info":"x0438_0_A_α-1hjz_A_0_A_α\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n -8.1640 15.5660 3.8680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2900 15.3050 2.5090 S 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4820 14.6930 3.0850 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5710 14.0740 1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4530 16.5420 1.7790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2370 14.4260 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0140 14.6060 -0.4920 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1120 14.6040 1.5200 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1380 14.8930 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6820 14.8990 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9250 15.1560 -1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7660 15.1600 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5410 15.4140 -1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9810 15.4180 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7030 15.6720 -2.9480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1780 15.8800 -2.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3960 16.3510 -4.0700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2570 17.8630 -4.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3950 18.2350 -5.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3230 19.3400 -6.2310 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0070 19.9060 -7.7350 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9570 20.9890 -7.6510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2150 18.7770 -8.6330 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6250 20.5400 -8.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9970 21.8200 -7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3880 22.2630 -7.5670 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5980 22.6790 -8.9610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7950 23.3720 -6.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0380 23.1050 -9.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2110 23.8540 -6.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4210 24.1730 -8.3770 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 2 0\n 2 4 1 0\n 2 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 8 2 0\n 8 9 1 0\n 7 10 1 0\n 9 10 2 0\n 10 11 1 0\n 9 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\n 13 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 21 20 1 0\n 21 22 2 0\n 21 23 2 0\n 21 24 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 26 28 1 0\n 27 29 1 0\n 28 30 1 0\n 29 31 1 0\n 30 31 1 0\nM END\n","name":"x0438_0_A_α-1hjz_A_0_A_α","smiles":"CS(=O)(=O)Cc1nc2ccc(CCCCCOS(=O)(=O)CCN3CCOCC3)cc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5349,"computed_set":"netFPt9","computed_inspirations":[27377],"numerical_scores":{"∆G_unbound":0.459234,"runtime":62.283009,"comRMSD":0.288736,"∆∆G":-15.178744,"N_constrained_atoms":26,"LE":-0.489637,"%Rank":10.641493,"∆G_bound":-14.71951,"N_hits":2,"N_unconstrained_atoms":5,"_id":4309},"text_scores":{"smiles":"CS(=O)(=O)Cc1nc2ccc(CCCCCOS(=O)(=O)CCN3CCOCC3)cc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4310,"sdf_info":"x0950_1_A_α-x0471_0_A_α\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n 1.1210 14.0160 -4.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3400 12.5610 -4.3150 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7050 11.7610 -5.3160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8240 12.1930 -2.9120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2260 11.1450 -2.6750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1170 13.1480 -1.9800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0580 14.0860 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6080 13.6300 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4290 14.6940 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9080 14.8390 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3710 15.1930 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8600 14.5880 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2330 14.6740 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7450 15.2920 -1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3100 14.4570 1.5340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6490 15.0170 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0260 14.9960 -0.4900 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3820 14.6510 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7940 14.5270 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8430 14.0890 2.6490 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9650 15.0000 3.6850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2930 16.1710 3.4820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6800 14.4320 5.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8940 13.6620 5.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2780 15.5430 6.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 2 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 10 12 1 0\n 12 13 2 0\n 11 14 1 0\n 13 15 1 0\n 13 16 1 0\n 14 16 2 0\n 16 17 1 0\n 15 18 2 0\n 17 18 1 0\n 18 19 1 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 23 25 1 0\nM END\n","name":"x0950_1_A_α-x0471_0_A_α","smiles":"CC(C)C(=O)NCc1nc2cc(CCCOC(=O)[C@H](C)O)ccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5463,"computed_set":"netFPt9","computed_inspirations":[27380,30187],"numerical_scores":{"∆G_unbound":0.800158,"runtime":50.807127,"comRMSD":0.280803,"∆∆G":-7.940866,"N_constrained_atoms":22,"LE":-0.317635,"%Rank":10.662948,"∆G_bound":-7.140707,"N_hits":2,"N_unconstrained_atoms":3,"_id":4310},"text_scores":{"smiles":"CC(C)C(=O)NCc1nc2cc(CCCOC(=O)[C@H](C)O)ccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4311,"sdf_info":"x0438_0_A_α-x0805_0_A_β\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n -8.1310 15.4590 3.7660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3750 15.3140 2.4990 S 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5740 14.7620 3.1080 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7680 14.1290 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4760 16.5740 1.8000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3670 14.3940 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0040 14.7790 -0.3840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3110 14.2930 1.6560 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2330 14.6040 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6320 14.9140 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7220 15.2650 -1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8810 14.6300 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3580 15.2790 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9200 14.9630 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4560 14.9490 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7090 13.6940 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1900 13.7930 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2990 12.4220 -1.3400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4020 12.0000 -2.5390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4600 10.6360 -2.6100 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4530 12.7330 -3.8870 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4960 13.9570 -3.9670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8630 13.0090 -4.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3840 14.2200 -3.8880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1740 15.2910 -3.6500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5900 15.3660 -4.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 2 0\n 2 4 1 0\n 2 5 2 0\n 4 6 1 0\n 6 7 1 0\n 6 8 2 0\n 8 9 1 0\n 7 10 1 0\n 9 10 2 0\n 10 11 1 0\n 9 12 1 0\n 11 13 2 0\n 12 14 2 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 3\n 19 20 1 0\n 21 19 1 1\n 21 22 1 0\n 21 23 1 0\n 23 24 1 0\n 22 25 1 0\n 24 26 1 0\n 25 26 1 0\nM END\n","name":"x0438_0_A_α-x0805_0_A_β","smiles":"CS(=O)(=O)Cc1nc2cc(CCCN=C(O)[C@H]3CCCOC3)ccc2[nH]1","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5479,"computed_set":"netFPt9","computed_inspirations":[27377,27416],"numerical_scores":{"∆G_unbound":0.1904,"runtime":48.32333,"comRMSD":0.360302,"∆∆G":-10.734668,"N_constrained_atoms":23,"LE":-0.412872,"%Rank":10.684402,"∆G_bound":-10.544268,"N_hits":2,"N_unconstrained_atoms":3,"_id":4311},"text_scores":{"smiles":"CS(=O)(=O)Cc1nc2cc(CCCN=C(O)C3CCCOC3)ccc2[nH]1","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}},{"id":4312,"sdf_info":"5cb5_B_0_B_γ-5CB5_0_R_β\n RDKit 3D\n\n 16 16 0 0 0 0 0 0 0 0999 V2000\n -0.5670 12.5740 -3.9110 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8640 13.9290 -3.9280 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2170 14.7210 -2.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2940 14.6070 -5.1270 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0350 14.1860 -5.2630 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2180 15.9300 -3.3890 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4490 15.9790 -4.5990 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1070 17.2030 -5.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5540 18.1460 -5.7410 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1090 19.4150 -6.4800 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5750 17.8570 -7.0580 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0970 19.1160 -4.6120 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0480 19.6190 -7.6350 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0130 20.5210 -8.4090 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0610 20.8890 -7.6010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0800 18.5100 -8.8330 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 2 4 1 0\n 4 5 1 1\n 3 6 1 0\n 4 7 1 0\n 6 7 1 0\n 7 8 1 6\n 8 9 1 0\n 9 10 1 0\n 9 11 1 0\n 9 12 1 0\n 10 13 1 0\n 13 14 1 0\n 13 15 1 0\n 13 16 1 0\nM CHG 2 11 -1 15 -1\nM END\n","name":"5cb5_B_0_B_γ-5CB5_0_R_β","smiles":"[O-][PH](O)(O)O[PH]([O-])(O)C[C@@H]1OC[C@H](O)[C@@H]1O","pdb_info":"http://fragalysis.diamond.ac.uk/media/pdbs/mArh-x0104_0_A_apo.pdb","compound":5888,"computed_set":"netFPt9","computed_inspirations":[27354],"numerical_scores":{"∆G_unbound":0.683631,"runtime":35.451326,"comRMSD":0.601388,"∆∆G":-8.212394,"N_constrained_atoms":16,"LE":-0.513275,"%Rank":10.705857,"∆G_bound":-7.528763,"N_hits":2,"N_unconstrained_atoms":0,"_id":4312},"text_scores":{"smiles":"[O-][PH](O)(O)O[PH]([O-])(O)CC1OCC(O)C1O","generation_date":"nan","method":"nan","submitter_email":"nan","ref_url":"nan","submitter_name":"nan","submitter_institution":"nan"}}]},"isLoadingMoleculeList":false,"scoreDatasetMap":{"netFPt9":{"_id":{"id":138,"name":"_id","description":"id of the compound"},"∆G_unbound":{"id":121,"name":"∆G_unbound","description":"Gibbs Free energy of ligand unbound","computed_set":"netFPt9"},"runtime":{"id":122,"name":"runtime","description":"seconds it took","computed_set":"netFPt9"},"comRMSD":{"id":123,"name":"comRMSD","description":"Combined RMSD from the atoms of the fragments that contributed to the position of the followup","computed_set":"netFPt9"},"smiles":{"id":124,"name":"smiles","description":"molecule smiles used","computed_set":"netFPt9"},"∆∆G":{"id":125,"name":"∆∆G","description":"Difference in Gibbs Free energy relative to unbound molecule in kcal/mol (ref2015 scorefxn; negative=Good)","computed_set":"netFPt9"},"N_constrained_atoms":{"id":126,"name":"N_constrained_atoms","description":"Number of atoms in the submission that were constrained","computed_set":"netFPt9"},"LE":{"id":127,"name":"LE","description":"Ligand efficiency (kcal/mol/N_heavy)","computed_set":"netFPt9"},"%Rank":{"id":128,"name":"%Rank","description":"Sorted by 2x RSMD (high is bad) + LE (high is bad) - 3x N_constrained_atoms/(20+N_constrained_atoms) + N_unconstrained_atoms/N_constrained_atoms","computed_set":"netFPt9"},"generation_date":{"id":129,"name":"generation_date","description":"2020-09-22","computed_set":"netFPt9"},"∆G_bound":{"id":130,"name":"∆G_bound","description":"Gibbs Free energy of ligand bound","computed_set":"netFPt9"},"method":{"id":131,"name":"method","description":"Fragmenstein automerger","computed_set":"netFPt9"},"submitter_email":{"id":132,"name":"submitter_email","description":"matteo@well.ox.ac.uk","computed_set":"netFPt9"},"N_hits":{"id":133,"name":"N_hits","description":"Number of hits used","computed_set":"netFPt9"},"ref_url":{"id":134,"name":"ref_url","description":"https://github.com/matteoferla/Fragmenstein","computed_set":"netFPt9"},"submitter_name":{"id":135,"name":"submitter_name","description":"Matteo Ferla","computed_set":"netFPt9"},"submitter_institution":{"id":136,"name":"submitter_institution","description":"Universtity of Oxford","computed_set":"netFPt9"},"N_unconstrained_atoms":{"id":137,"name":"N_unconstrained_atoms","description":"Number of heavy atoms in the submission that were NOT constrained","computed_set":"netFPt9"}}},"scoreCompoundMap":{},"filterDatasetMap":{"netFPt9":{"active":false,"predefined":"none","priorityOrder":["_id","∆G_unbound","runtime","comRMSD","smiles","∆∆G","N_constrained_atoms","LE","%Rank","generation_date","∆G_bound","method","submitter_email","N_hits","ref_url","submitter_name","submitter_institution","N_unconstrained_atoms"]}},"filterPropertiesDatasetMap":{"netFPt9":{"_id":{"priority":0,"order":1,"minValue":3814,"maxValue":4312,"isFloat":false,"isBoolean":null,"isString":null},"∆G_unbound":{"priority":0,"order":1,"minValue":-0.181043,"maxValue":9.477816,"isFloat":true,"isBoolean":null,"isString":null},"runtime":{"priority":0,"order":1,"minValue":21.638617,"maxValue":117.673761,"isFloat":true,"isBoolean":null,"isString":null},"comRMSD":{"priority":0,"order":1,"minValue":0.135571,"maxValue":0.783541,"isFloat":true,"isBoolean":null,"isString":null},"smiles":{"priority":0,"order":1,"minValue":999999,"maxValue":-999999,"isFloat":null,"isBoolean":null,"isString":true},"∆∆G":{"priority":0,"order":1,"minValue":-22.679925,"maxValue":-0.295522,"isFloat":true,"isBoolean":null,"isString":null},"N_constrained_atoms":{"priority":0,"order":1,"minValue":8,"maxValue":31,"isFloat":false,"isBoolean":null,"isString":null},"LE":{"priority":0,"order":1,"minValue":-1.059304,"maxValue":-0.017384,"isFloat":true,"isBoolean":null,"isString":null},"%Rank":{"priority":0,"order":1,"minValue":0.021455,"maxValue":10.705857,"isFloat":true,"isBoolean":null,"isString":null},"generation_date":{"priority":0,"order":1,"minValue":999999,"maxValue":-999999,"isFloat":null,"isBoolean":null,"isString":true},"∆G_bound":{"priority":0,"order":1,"minValue":-22.558759,"maxValue":2.060665,"isFloat":true,"isBoolean":null,"isString":null},"method":{"priority":0,"order":1,"minValue":999999,"maxValue":-999999,"isFloat":null,"isBoolean":null,"isString":true},"submitter_email":{"priority":0,"order":1,"minValue":999999,"maxValue":-999999,"isFloat":null,"isBoolean":null,"isString":true},"N_hits":{"priority":0,"order":1,"minValue":2,"maxValue":2,"isFloat":false,"isBoolean":null,"isString":null},"ref_url":{"priority":0,"order":1,"minValue":999999,"maxValue":-999999,"isFloat":null,"isBoolean":null,"isString":true},"submitter_name":{"priority":0,"order":1,"minValue":999999,"maxValue":-999999,"isFloat":null,"isBoolean":null,"isString":true},"submitter_institution":{"priority":0,"order":1,"minValue":999999,"maxValue":-999999,"isFloat":null,"isBoolean":null,"isString":true},"N_unconstrained_atoms":{"priority":0,"order":1,"minValue":0,"maxValue":5,"isFloat":false,"isBoolean":null,"isString":null}}},"filterDialogOpen":false,"filteredScoreProperties":{"netFPt9":[{"id":138,"name":"_id","description":"id of the compound"},{"id":121,"name":"∆G_unbound","description":"Gibbs Free energy of ligand unbound","computed_set":"netFPt9"},{"id":122,"name":"runtime","description":"seconds it took","computed_set":"netFPt9"},{"id":123,"name":"comRMSD","description":"Combined RMSD from the atoms of the fragments that contributed to the position of the followup","computed_set":"netFPt9"},{"id":124,"name":"smiles","description":"molecule smiles used","computed_set":"netFPt9"},{"id":125,"name":"∆∆G","description":"Difference in Gibbs Free energy relative to unbound molecule in kcal/mol (ref2015 scorefxn; negative=Good)","computed_set":"netFPt9"},{"id":126,"name":"N_constrained_atoms","description":"Number of atoms in the submission that were constrained","computed_set":"netFPt9"}]},"filterWithInspirations":false,"ligandLists":{"netFPt9":[]},"proteinLists":{"netFPt9":[]},"complexLists":{"netFPt9":[]},"surfaceLists":{"netFPt9":[]},"inspirationLists":{"netFPt9":[]},"searchString":null,"isOpenInspirationDialog":false,"inspirationFragmentList":[],"isLoadingInspirationListOfMolecules":false,"inspirationMoleculeDataList":[],"isOpenCrossReferenceDialog":false,"crossReferenceCompoundName":null,"isLoadingCrossReferenceScores":false,"crossReferenceCompoundsDataList":[],"compoundsToBuyDatasetMap":{}}}